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

User:   thorkong@node024.cluster
Date:   Fri Oct 14 17:55:33 2022
Arch:   x86_64
Pid:    110716
Python: 3.10.5
gpaw:   /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.0)
scipy:  /groups/kemi/thorkong/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.8.1)
libxc:  5.2.3
units:  Angstrom and eV
cores: 32
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         name: pw}
  xc: BEEF-vdW

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29.0
  valence: 11
  core: 18
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  LCAO basis set for Cu:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Cl-setup:
  name: Chlorine
  id: 726897f06f34e53cf8e33b5885a02604
  Z: 17.0
  valence: 7
  core: 10
  charge: 0.0
  file: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.PBE.gz
  compensation charges: gauss, rc=0.25, lmax=2
  cutoffs: 1.40(filt), 1.49(core),
  valence states:
                energy  radius
    3s(2.00)   -20.689   0.794
    3p(5.00)    -8.594   0.794
    *s           6.523   0.794
    *p          18.617   0.794
    *d           0.000   0.794

  LCAO basis set for Cl:
    Name: dzp
    File: /groups/kemi/thorkong/miniconda3/envs/gpaw22/share/gpaw/Cl.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 13
      l=0, rc=5.1719 Bohr: 3s-sz confined orbital
      l=1, rc=6.2656 Bohr: 3p-sz confined orbital
      l=0, rc=2.8281 Bohr: 3s-dz split-valence wave
      l=1, rc=3.5156 Bohr: 3p-dz split-valence wave
      l=2, rc=6.2656 Bohr: d-type Gaussian polarization

Reference energy: -2456268.298212

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 63070, 63184
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=2x2, blocksize=64
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.21 MiB
  Calculator: 815.66 MiB
    Density: 47.05 MiB
      Arrays: 18.85 MiB
      Localized functions: 20.94 MiB
      Mixer: 7.25 MiB
    Hamiltonian: 12.84 MiB
      Arrays: 12.33 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.51 MiB
    Wavefunctions: 755.78 MiB
      Arrays psit_nG: 355.76 MiB
      Eigensolver: 381.37 MiB
      Projections: 1.40 MiB
      Projectors: 2.41 MiB
      PW-descriptor: 14.84 MiB

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

Number of atoms: 56
Number of atomic orbitals: 836
Number of bands in calculation: 369
Number of valence electrons: 608
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     1.849141    1.804104    9.973214    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.589906    0.539144   11.822139    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.193607    0.541195   11.823220    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879074    1.829371   13.700132    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574142    0.538565   15.578219    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.194989    0.520854   15.554579    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901027    1.847123   17.429401    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575341    0.549479   19.224371    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.192150    0.526162   19.222114    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.591416    3.143986   11.828224    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.573023    3.146363   15.561288    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.576316    3.151102   19.218489    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.115674    1.843091   10.031774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.789611    0.538041   11.819093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.115635    1.832588   13.693859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.806439    0.506474   15.573125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.094937    1.845892   17.431319    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806086    0.501726   19.224816    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.534695    1.794604    9.969156    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.534044    4.481657    9.969426    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.193510    3.141629   11.856950    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.789158    3.140301   11.825416    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505998    1.825024   13.707829    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.502212    4.454489   13.699932    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189100    3.139426   15.550606    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812004    3.138836   15.547737    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.502562    1.849378   17.429205    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.497839    4.452278   17.393881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.157372    3.112282   19.282510    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.841962    3.101284   19.284737    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.849480    4.492574    9.967097    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885264    7.092185   10.025652    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.596305    5.748216   11.819744    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.188744    5.744786   11.821972    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879303    4.455084   13.702752    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.884851    7.087458   13.677948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.575711    5.761261   15.556966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.185351    5.768840   15.542671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.902446    4.453618   17.425824    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.901924    7.055660   17.431979    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.575706    5.750897   19.218970    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.156787    5.799230   19.282734    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.115061    4.442850   10.032239    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115969    7.044385   10.026132    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790516    5.746962   11.821770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118367    4.447594   13.689514    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117247    7.055404   13.672864    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812239    5.764537   15.550441    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.099730    4.449940   17.422923    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.101256    7.054605   17.428973    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.842219    5.789749   19.278687    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499179    7.067738   10.028596    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.496322    7.073117   13.696147    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.497771    7.052458   17.427942    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.121088    4.446522   21.003507    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570308    3.165024    8.248828    ( 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 18:00:22 -4196.125829
iter:   2 18:01:24 -4178.972896  -1.23  -1.18
iter:   3 18:02:38 -4168.803970  -1.45  -1.28
iter:   4 18:03:33 -4161.751240  -1.25  -1.39
iter:   5 18:04:42 -4161.661803  -1.92  -1.62
iter:   6 18:05:41 -4164.872645  -1.61  -1.75
iter:   7 18:06:34 -4161.881171  -2.53  -1.87
iter:   8 18:07:21 -4160.127239  -2.16  -2.08
iter:   9 18:08:18 -4160.023250  -3.72  -2.38
iter:  10 18:09:08 -4159.972973c -2.80  -2.46
iter:  11 18:10:09 -4159.957996c -4.27  -2.88
iter:  12 18:10:56 -4159.931861c -3.94  -2.91
iter:  13 18:11:44 -4159.930136c -4.39  -3.04
iter:  14 18:12:38 -4159.928705c -4.97  -3.16
iter:  15 18:13:29 -4159.927719c -5.44  -3.24
iter:  16 18:14:18 -4159.928448c -4.40  -3.30
iter:  17 18:15:07 -4159.927857c -5.80  -3.60
iter:  18 18:16:04 -4159.926915c -4.84  -3.65
iter:  19 18:16:53 -4159.926846c -6.13  -3.90
iter:  20 18:17:48 -4159.926790c -6.71  -3.98
iter:  21 18:18:50 -4159.926793c -6.56  -4.07c
iter:  22 18:19:48 -4159.926742c -6.49  -4.22c
iter:  23 18:20:34 -4159.926738c -7.43c -4.42c

Converged after 23 iterations.

Dipole moment: (-12.750168, -27.311551, -0.000312) |e|*Ang

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

Kinetic:       +409.622021
Potential:     -451.716411
External:        +0.000000
XC:            -4116.622467
Entropy (-ST):   -0.606074
Local:           -0.906844
--------------------------
Free energy:   -4160.229775
Extrapolated:  -4159.926738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.68192    1.88886
  0   303     -0.55857    1.66388
  0   304     -0.45830    1.28982
  0   305     -0.41356    1.07453

  1   302     -0.85741    1.97986
  1   303     -0.79915    1.96421
  1   304     -0.46121    1.30307
  1   305     -0.34345    0.73091


Fermi level: -0.39863

No gap

Forces in eV/Ang:
  0 Cu   -0.01886    0.10621    0.17747
  1 Cu   -0.08047   -0.06013    0.06736
  2 Cu    0.05212    0.04534   -0.04871
  3 Cu   -0.00244    0.02305    0.03802
  4 Cu    0.00155   -0.02054   -0.03937
  5 Cu   -0.02366   -0.01431    0.00970
  6 Cu   -0.01356    0.01056   -0.05354
  7 Cu    0.00364    0.02297   -0.04138
  8 Cu   -0.00510   -0.02944   -0.00427
  9 Cu   -0.01411    0.00524   -0.09250
 10 Cu   -0.01068    0.00039    0.00513
 11 Cu   -0.23397   -0.07800   -0.03051
 12 Cu    0.23420   -0.06889    0.03475
 13 Cu    0.02878   -0.02206    0.02951
 14 Cu    0.01462    0.00122   -0.02253
 15 Cu    0.02057    0.04850   -0.04371
 16 Cu    0.08971   -0.05764   -0.05512
 17 Cu   -0.00005    0.01192    0.01308
 18 Cu   -0.21119   -0.67911    0.54627
 19 Cu   -0.21695    0.81664    0.73364
 20 Cu   -0.05923    0.00370   -0.13328
 21 Cu    0.07716   -0.00066    0.23682
 22 Cu   -0.01288   -0.00042   -0.00942
 23 Cu   -0.00699   -0.00930    0.00216
 24 Cu    0.00675    0.00926   -0.00203
 25 Cu    0.00416    0.00161    0.00050
 26 Cu   -0.07456    0.02001    0.05055
 27 Cu    0.05888   -0.00393    0.13406
 28 Cu    0.21510   -0.76695   -0.66449
 29 Cu    0.02213    0.09832   -0.18769
 30 Cu   -0.02416   -0.09930    0.18899
 31 Cu   -0.00086   -0.01099   -0.01328
 32 Cu   -0.08996    0.05724    0.05375
 33 Cu    0.07502   -0.01892   -0.04979
 34 Cu   -0.00427   -0.00156    0.00074
 35 Cu   -0.02116   -0.04788    0.04517
 36 Cu   -0.01465   -0.00135    0.02369
 37 Cu    0.01281    0.00056    0.01056
 38 Cu   -0.07690    0.00023   -0.23684
 39 Cu   -0.02814    0.02302   -0.03132
 40 Cu   -0.23531    0.06766   -0.03436
 41 Cu    0.21252    0.72150   -0.60495
 42 Cu    0.23613    0.07777    0.03132
 43 Cu   -0.00313   -0.02002    0.04082
 44 Cu    0.01310   -0.01043    0.05434
 45 Cu    0.01080   -0.00019   -0.00386
 46 Cu   -0.00152    0.02094    0.04021
 47 Cu    0.00235   -0.02292   -0.03745
 48 Cu    0.01397   -0.00474    0.09168
 49 Cu    0.08010    0.05949   -0.06775
 50 Cu    0.02021   -0.10651   -0.17725
 51 Cu    0.00522    0.03294    0.00549
 52 Cu    0.02399    0.01497   -0.00769
 53 Cu   -0.05265   -0.04505    0.04691
 54 Cl   -0.00196    0.05455    1.73183
 55 Cl    0.00220   -0.15065   -1.74592

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847255    1.814725    9.990961    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.581859    0.533131   11.828875    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198819    0.545729   11.818349    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878830    1.831676   13.703934    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574297    0.536511   15.574282    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.192623    0.519423   15.555549    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.899671    1.848179   17.424047    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575705    0.551776   19.220233    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191640    0.523218   19.221687    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590005    3.144510   11.818974    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.571955    3.146402   15.561801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.552919    3.143302   19.215438    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.139094    1.836202   10.035249    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.792489    0.535835   11.822044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117097    1.832710   13.691606    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808496    0.511324   15.568754    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.103908    1.840128   17.425807    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806081    0.502918   19.226124    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.513576    1.726693   10.023783    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.512349    4.563321   10.042790    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187587    3.141999   11.843622    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.796874    3.140235   11.849098    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.504710    1.824982   13.706887    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501513    4.453559   13.700148    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189775    3.140352   15.550403    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812420    3.138997   15.547787    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.495106    1.851379   17.434260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.503727    4.451885   17.407287    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.178882    3.035587   19.216061    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.844175    3.111116   19.265968    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847064    4.482644    9.985996    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885178    7.091086   10.024324    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.587309    5.753940   11.825119    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196246    5.742894   11.816993    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878876    4.454928   13.702826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882735    7.082670   13.682465    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574246    5.761126   15.559335    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186632    5.768896   15.543727    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.894756    4.453641   17.402140    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.899110    7.057962   17.428847    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.552175    5.757663   19.215534    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.178039    5.871380   19.222239    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.138674    4.450627   10.035371    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115656    7.042383   10.030214    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791826    5.745919   11.827204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119447    4.447575   13.689128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117095    7.057498   13.676885    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812474    5.762245   15.546696    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.101127    4.449466   17.432091    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.109266    7.060554   17.422198    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.844240    5.779098   19.260962    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499701    7.071032   10.029145    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.498721    7.074614   13.695378    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.492506    7.047953   17.432633    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.120892    4.451977   21.176690    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570528    3.149959    8.074236    ( 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 18:22:07 -4165.598929  -1.22
iter:   2 18:23:06 -4161.759016  -2.14  -1.87
iter:   3 18:23:56 -4160.861612  -2.60  -2.23
iter:   4 18:24:43 -4160.418072  -2.17  -2.37
iter:   5 18:25:32 -4160.252244  -2.96  -2.63
iter:   6 18:26:24 -4160.251487c -3.29  -2.76
iter:   7 18:27:12 -4160.267556c -3.83  -2.96
iter:   8 18:28:06 -4160.199843c -3.64  -3.08
iter:   9 18:29:08 -4160.185079c -3.75  -3.25
iter:  10 18:30:00 -4160.182947c -4.60  -3.33
iter:  11 18:30:52 -4160.179107c -4.50  -3.42
iter:  12 18:31:40 -4160.179026c -5.32  -3.57
iter:  13 18:32:26 -4160.178448c -5.78  -3.60
iter:  14 18:33:13 -4160.177927c -5.50  -3.68
iter:  15 18:34:02 -4160.178078c -5.70  -3.92
iter:  16 18:35:04 -4160.178119c -6.35  -4.07c
iter:  17 18:35:54 -4160.177762c -5.73  -4.12c
iter:  18 18:36:42 -4160.177773c -6.48  -4.34c
iter:  19 18:37:29 -4160.177793c -6.96  -4.45c
iter:  20 18:38:26 -4160.177794c -7.33  -4.51c
iter:  21 18:39:22 -4160.177791c -7.46c -4.77c

Converged after 21 iterations.

Dipole moment: (-12.812629, -27.313307, 0.001103) |e|*Ang

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

Kinetic:       +398.642852
Potential:     -442.623671
External:        +0.000000
XC:            -4115.074527
Entropy (-ST):   -0.602331
Local:           -0.821279
--------------------------
Free energy:   -4160.478957
Extrapolated:  -4160.177791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.87157    1.87916
  0   303     -0.75897    1.66908
  0   304     -0.64225    1.22173
  0   305     -0.60950    1.06165

  1   302     -1.05345    1.97935
  1   303     -0.99796    1.96431
  1   304     -0.69525    1.45459
  1   305     -0.57045    0.86726


Fermi level: -0.59716

No gap

Forces in eV/Ang:
  0 Cu    0.05175    0.07520    0.08688
  1 Cu   -0.02573   -0.05448    0.06519
  2 Cu   -0.06716   -0.05228    0.09903
  3 Cu    0.00332    0.01967   -0.00164
  4 Cu    0.00860   -0.02302   -0.03265
  5 Cu   -0.01448   -0.01236    0.01572
  6 Cu   -0.10428   -0.07172   -0.13402
  7 Cu    0.00325    0.13782   -0.01638
  8 Cu   -0.00633   -0.19725   -0.00044
  9 Cu   -0.01700    0.00024    0.02365
 10 Cu   -0.02463   -0.00375   -0.01823
 11 Cu   -0.00919   -0.00308    0.01459
 12 Cu    0.01429   -0.00514   -0.00811
 13 Cu    0.10152   -0.06394    0.09970
 14 Cu    0.02322   -0.00493    0.00412
 15 Cu    0.00528    0.04432   -0.02356
 16 Cu    0.02138   -0.04864   -0.06182
 17 Cu    0.00540    0.03902    0.00140
 18 Cu   -0.06986    0.39512   -0.47680
 19 Cu   -0.06437   -0.47655   -0.56440
 20 Cu   -0.00115   -0.00068   -0.06553
 21 Cu    0.02501   -0.01005    0.01169
 22 Cu   -0.02740    0.00364    0.00252
 23 Cu   -0.02562   -0.00896    0.01508
 24 Cu    0.02567    0.00902   -0.01403
 25 Cu   -0.00054    0.00531    0.01419
 26 Cu    0.07602   -0.08058   -0.11213
 27 Cu    0.00108   -0.00247    0.06687
 28 Cu    0.06490    0.44699    0.52563
 29 Cu   -0.05111    0.06549   -0.09721
 30 Cu    0.05271   -0.06568    0.09536
 31 Cu   -0.00526   -0.03953   -0.00166
 32 Cu   -0.02177    0.04992    0.06199
 33 Cu   -0.08704    0.08997    0.12528
 34 Cu    0.00011   -0.00492   -0.01337
 35 Cu   -0.00545   -0.04401    0.02414
 36 Cu   -0.02327    0.00507   -0.00308
 37 Cu    0.02735   -0.00394   -0.00196
 38 Cu   -0.02498    0.00675   -0.01272
 39 Cu   -0.11060    0.07118   -0.11015
 40 Cu   -0.01325    0.00504    0.00913
 41 Cu    0.06970   -0.41291    0.49871
 42 Cu    0.00711    0.00335   -0.01455
 43 Cu   -0.00346   -0.12862    0.01776
 44 Cu    0.11558    0.08192    0.14695
 45 Cu    0.02478    0.00391    0.01920
 46 Cu   -0.00853    0.02363    0.03279
 47 Cu   -0.00346   -0.01962    0.00211
 48 Cu    0.01673   -0.00113   -0.02295
 49 Cu    0.02534    0.05554   -0.06541
 50 Cu   -0.05208   -0.07465   -0.08891
 51 Cu    0.00612    0.20907   -0.00080
 52 Cu    0.01436    0.01310   -0.01448
 53 Cu    0.07606    0.05966   -0.10864
 54 Cl    0.00654    0.00147   -0.36513
 55 Cl   -0.00643   -0.00209    0.37051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.847930    1.810927    9.984615    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.584737    0.535281   11.826466    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.196955    0.544108   11.820090    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878917    1.830852   13.702575    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574242    0.537245   15.575689    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.193469    0.519935   15.555202    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900156    1.847801   17.425961    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575575    0.550955   19.221713    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191823    0.524271   19.221840    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.590510    3.144322   11.822282    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572337    3.146388   15.561617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.561285    3.146091   19.216529    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.130720    1.838665   10.034007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.791460    0.536624   11.820989    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116574    1.832666   13.692412    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.807761    0.509590   15.570317    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.100701    1.842189   17.427778    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806083    0.502492   19.225656    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.521128    1.750976   10.004250    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.520106    4.534121   10.016558    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.189705    3.141866   11.848388    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.794115    3.140259   11.840630    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.505171    1.824997   13.707224    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.501763    4.453892   13.700071    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.189534    3.140021   15.550475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812271    3.138939   15.547769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.497772    1.850663   17.432452    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501621    4.452026   17.402493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.171191    3.063010   19.239821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.843383    3.107600   19.272679    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.847928    4.486195    9.979238    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.885208    7.091479   10.024799    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.590526    5.751894   11.823197    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.193564    5.743570   11.818773    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.879029    4.454984   13.702800    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.883491    7.084382   13.680850    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574770    5.761174   15.558488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.186174    5.768876   15.543349    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897506    4.453633   17.410608    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.900116    7.057139   17.429967    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.560589    5.755244   19.216763    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.170440    5.845582   19.243870    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.130231    4.447846   10.034251    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115768    7.043099   10.028754    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791358    5.746292   11.825261    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.119061    4.447582   13.689266    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117149    7.056749   13.675447    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812390    5.763065   15.548035    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.100627    4.449636   17.428813    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.106402    7.058427   17.424621    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.843517    5.782906   19.267300    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499514    7.069854   10.028949    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.497863    7.074078   13.695653    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.494389    7.049564   17.430955    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.120962    4.450027   21.114766    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570449    3.155345    8.136664    ( 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 18:40:42 -4160.834720  -2.34
iter:   2 18:41:28 -4160.387041  -3.15  -2.36
iter:   3 18:42:15 -4160.298228  -3.55  -2.73
iter:   4 18:43:09 -4160.291729c -3.37  -2.88
iter:   5 18:43:57 -4160.259233c -4.24  -2.92
iter:   6 18:44:37 -4160.253929c -3.64  -3.18
iter:   7 18:45:20 -4160.255365c -4.77  -3.46
iter:   8 18:46:08 -4160.247104c -4.61  -3.58
iter:   9 18:46:54 -4160.245939c -4.93  -3.73
iter:  10 18:47:41 -4160.245503c -5.56  -3.86
iter:  11 18:48:28 -4160.245490c -5.78  -4.00c
iter:  12 18:49:14 -4160.245469c -6.53  -4.05c
iter:  13 18:50:01 -4160.245426c -6.14  -4.10c
iter:  14 18:51:09 -4160.245335c -5.82  -4.24c
iter:  15 18:51:56 -4160.245333c -7.41c -4.50c

Converged after 15 iterations.

Dipole moment: (-12.790341, -27.313025, 0.000785) |e|*Ang

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

Kinetic:       +399.528490
Potential:     -443.312936
External:        +0.000000
XC:            -4115.365158
Entropy (-ST):   -0.603956
Local:           -0.793751
--------------------------
Free energy:   -4160.547311
Extrapolated:  -4160.245333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.79789    1.88254
  0   303     -0.68189    1.66803
  0   304     -0.57038    1.24456
  0   305     -0.53367    1.06596

  1   302     -0.97868    1.97974
  1   303     -0.92197    1.96456
  1   304     -0.60627    1.40453
  1   305     -0.48560    0.82746


Fermi level: -0.52046

No gap

Forces in eV/Ang:
  0 Cu    0.02659    0.08508    0.12372
  1 Cu   -0.04644   -0.05872    0.06612
  2 Cu   -0.02069   -0.01493    0.03971
  3 Cu    0.00010    0.01761    0.01217
  4 Cu    0.00636   -0.02164   -0.03555
  5 Cu   -0.01751   -0.01566    0.01382
  6 Cu   -0.06851   -0.04130   -0.10033
  7 Cu    0.00174    0.09258   -0.02842
  8 Cu   -0.00321   -0.13041   -0.00531
  9 Cu   -0.01617    0.00175   -0.01813
 10 Cu   -0.02066   -0.00389   -0.00863
 11 Cu   -0.08583   -0.02955   -0.00521
 12 Cu    0.08894   -0.02819    0.01074
 13 Cu    0.07533   -0.05079    0.07019
 14 Cu    0.02140   -0.00527   -0.00623
 15 Cu    0.01016    0.04498   -0.02799
 16 Cu    0.04514   -0.05423   -0.05957
 17 Cu    0.00304    0.02883    0.00267
 18 Cu   -0.11909    0.09541   -0.19173
 19 Cu   -0.11809   -0.12873   -0.23128
 20 Cu   -0.02189    0.00088   -0.09550
 21 Cu    0.04438   -0.00668    0.08458
 22 Cu   -0.02242   -0.00049    0.00008
 23 Cu   -0.01888   -0.00693    0.01137
 24 Cu    0.01877    0.00713   -0.01140
 25 Cu    0.00238    0.00218    0.00947
 26 Cu    0.01667   -0.04308   -0.04328
 27 Cu    0.02175   -0.00285    0.09610
 28 Cu    0.11765    0.11592    0.21176
 29 Cu   -0.02578    0.07523   -0.13350
 30 Cu    0.02629   -0.07572    0.13261
 31 Cu   -0.00332   -0.02891   -0.00337
 32 Cu   -0.04549    0.05501    0.05882
 33 Cu   -0.02236    0.04861    0.05032
 34 Cu   -0.00269   -0.00177   -0.00908
 35 Cu   -0.01035   -0.04471    0.02848
 36 Cu   -0.02142    0.00528    0.00649
 37 Cu    0.02235    0.00028   -0.00024
 38 Cu   -0.04434    0.00438   -0.08580
 39 Cu   -0.08025    0.05514   -0.07721
 40 Cu   -0.08889    0.02776   -0.01014
 41 Cu    0.11943   -0.10046    0.19859
 42 Cu    0.08498    0.02965    0.00498
 43 Cu   -0.00170   -0.08640    0.02845
 44 Cu    0.07470    0.04754    0.10752
 45 Cu    0.02084    0.00417    0.00905
 46 Cu   -0.00630    0.02212    0.03512
 47 Cu   -0.00021   -0.01749   -0.01248
 48 Cu    0.01603   -0.00208    0.01807
 49 Cu    0.04604    0.05924   -0.06678
 50 Cu   -0.02611   -0.08472   -0.12510
 51 Cu    0.00318    0.13806    0.00461
 52 Cu    0.01741    0.01623   -0.01276
 53 Cu    0.02529    0.01899   -0.04567
 54 Cl    0.00351    0.00589    0.12011
 55 Cl   -0.00363   -0.01365   -0.11579

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.850481    1.820097    9.998089    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.579595    0.529031   11.833501    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.195197    0.542886   11.823775    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.878913    1.832756   13.704025    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574888    0.534952   15.571888    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191571    0.518279   15.556646    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.893207    1.843726   17.415581    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575771    0.560373   19.218614    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191470    0.511021   19.221282    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.588804    3.144530   11.819904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.570202    3.146000   15.560783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.551266    3.142657   19.215821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.141051    1.835423   10.035294    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.799185    0.531400   11.828202    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.118808    1.832146   13.691651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808904    0.514392   15.567247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.105768    1.836405   17.421473    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.806387    0.505453   19.226003    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.507913    1.756431    9.988338    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.506957    4.526159    9.997814    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.187153    3.141977   11.838010    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.799030    3.139585   11.850541    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.502846    1.824945   13.707175    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499828    4.453141   13.701223    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191457    3.140791   15.549320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812535    3.139167   15.548721    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.498992    1.846467   17.428420    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.504158    4.451716   17.412937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.184285    3.069989   19.257026    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840933    3.115736   19.258162    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850417    4.478004    9.993673    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.884870    7.088514   10.024381    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.585422    5.757753   11.829418    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191777    5.748328   11.823516    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878733    4.454797   13.701894    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882326    7.079611   13.683978    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.572534    5.761695   15.559281    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.188492    5.768907   15.543389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892596    4.454073   17.400575    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.891902    7.062805   17.422038    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.550256    5.758436   19.215538    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.183697    5.839877   19.260115    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.140177    4.451288   10.034940    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115578    7.034317   10.031853    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.798924    5.750993   11.836367    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121215    4.447998   13.690150    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116509    7.059093   13.679210    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.812383    5.761173   15.546558    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.102319    4.449399   17.431178    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.111501    7.064725   17.417517    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.841022    5.773770   19.253688    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499865    7.083892   10.029444    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499753    7.075796   13.694327    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.496605    7.051194   17.426662    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.121302    4.450947   21.137282    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570099    3.153065    8.114495    ( 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 18:53:09 -4160.639059  -2.46
iter:   2 18:54:06 -4160.340057  -3.32  -2.44
iter:   3 18:55:15 -4160.310099  -3.85  -2.83
iter:   4 18:56:07 -4160.306174c -3.78  -3.00
iter:   5 18:56:53 -4160.298694c -4.42  -3.16
iter:   6 18:57:42 -4160.294164c -4.54  -3.44
iter:   7 18:58:41 -4160.295153c -4.97  -3.64
iter:   8 18:59:24 -4160.294408c -6.00  -3.79
iter:   9 19:00:06 -4160.293810c -5.00  -3.91
iter:  10 19:00:48 -4160.293554c -6.03  -4.13c
iter:  11 19:01:42 -4160.293539c -6.53  -4.25c
iter:  12 19:02:29 -4160.293543c -6.90  -4.32c
iter:  13 19:03:16 -4160.293549c -7.14  -4.40c
iter:  14 19:04:03 -4160.293524c -7.19  -4.45c
iter:  15 19:05:05 -4160.293511c -7.23  -4.59c
iter:  16 19:05:57 -4160.293511c -7.50c -4.72c

Converged after 16 iterations.

Dipole moment: (-12.951485, -27.303371, 0.000098) |e|*Ang

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

Kinetic:       +398.685920
Potential:     -442.622406
External:        +0.000000
XC:            -4115.233324
Entropy (-ST):   -0.603900
Local:           -0.821751
--------------------------
Free energy:   -4160.595461
Extrapolated:  -4160.293511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.80898    1.88236
  0   303     -0.69549    1.67445
  0   304     -0.58061    1.23968
  0   305     -0.54235    1.05313

  1   302     -0.98815    1.97938
  1   303     -0.93263    1.96435
  1   304     -0.62256    1.42535
  1   305     -0.49720    0.82908


Fermi level: -0.53172

No gap

Forces in eV/Ang:
  0 Cu    0.01774    0.05706    0.08202
  1 Cu   -0.01949   -0.02602    0.04881
  2 Cu    0.02230    0.00924    0.01539
  3 Cu    0.00403    0.02253   -0.00225
  4 Cu    0.00061   -0.02429   -0.04638
  5 Cu   -0.00757   -0.00439   -0.00692
  6 Cu    0.01227    0.01714   -0.00486
  7 Cu    0.00193    0.02084   -0.02453
  8 Cu   -0.00828   -0.06151   -0.01741
  9 Cu   -0.02078    0.00120    0.03235
 10 Cu   -0.01565    0.00159   -0.02290
 11 Cu   -0.01929   -0.00227   -0.00912
 12 Cu    0.02305   -0.01949    0.01156
 13 Cu    0.00034    0.01125   -0.00739
 14 Cu    0.01418   -0.00183    0.01096
 15 Cu    0.00453    0.03503   -0.04735
 16 Cu    0.01104   -0.02123   -0.04877
 17 Cu    0.00558    0.03818    0.00415
 18 Cu   -0.04695    0.03815   -0.11351
 19 Cu   -0.04349   -0.04424   -0.12939
 20 Cu    0.02250    0.00780   -0.02972
 21 Cu   -0.00012   -0.00197   -0.00508
 22 Cu   -0.01790    0.00686   -0.00744
 23 Cu   -0.01504   -0.00942   -0.00331
 24 Cu    0.01528    0.00913    0.00273
 25 Cu   -0.00057    0.01075    0.00788
 26 Cu   -0.02479   -0.00755   -0.00715
 27 Cu   -0.02220   -0.00675    0.03063
 28 Cu    0.04376    0.04339    0.12519
 29 Cu   -0.01782    0.03591   -0.09392
 30 Cu    0.01824   -0.03574    0.09177
 31 Cu   -0.00569   -0.03819   -0.00503
 32 Cu   -0.01151    0.02224    0.04758
 33 Cu    0.02591    0.00818    0.00681
 34 Cu   -0.00003   -0.01113   -0.00737
 35 Cu   -0.00613   -0.03309    0.04734
 36 Cu   -0.01473    0.00165   -0.01093
 37 Cu    0.01800   -0.00706    0.00784
 38 Cu   -0.00039    0.00352    0.00381
 39 Cu   -0.00042   -0.01033    0.00646
 40 Cu   -0.02224    0.01958   -0.01211
 41 Cu    0.04656   -0.04121    0.11842
 42 Cu    0.01853    0.00357    0.00980
 43 Cu   -0.00211   -0.01922    0.02355
 44 Cu   -0.01361   -0.01633    0.00294
 45 Cu    0.01580   -0.00214    0.02332
 46 Cu    0.00025    0.02634    0.04664
 47 Cu   -0.00385   -0.02274    0.00198
 48 Cu    0.02065   -0.00117   -0.03224
 49 Cu    0.01928    0.02729   -0.04902
 50 Cu   -0.01786   -0.05552   -0.08574
 51 Cu    0.00833    0.06199    0.01810
 52 Cu    0.00809    0.00631    0.00744
 53 Cu   -0.02207   -0.00702   -0.01637
 54 Cl   -0.00334    0.00725    0.10743
 55 Cl    0.00348   -0.01736   -0.10876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854568    1.834287   10.018692    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.573861    0.521791   11.845255    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.198924    0.544359   11.827697    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.879645    1.837680   13.704276    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.575233    0.529579   15.561828    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.189411    0.516829   15.555912    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.892993    1.845516   17.410837    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576212    0.567604   19.212827    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.189796    0.494913   19.217853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.584310    3.144846   11.824659    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.566522    3.146161   15.556285    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543218    3.140709   19.213761    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.149905    1.830399   10.038026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.802063    0.531562   11.829479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.122268    1.831632   13.693314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810227    0.522742   15.557244    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.109955    1.830221   17.410033    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807523    0.513589   19.226947    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.493737    1.762503    9.964135    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.493417    4.518669    9.970484    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.190167    3.143472   11.828335    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.801049    3.138984   11.854062    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498673    1.826192   13.705744    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.496344    4.451099   13.701023    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.194979    3.142786   15.549412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.812539    3.141239   15.550510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.494521    1.843694   17.425908    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.501191    4.450344   17.422806    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.197846    3.077189   19.283338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.836880    3.125624   19.234954    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.854551    4.468125   10.016461    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883698    7.080379   10.023250    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.581134    5.764148   11.840605    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.196258    5.751419   11.826217    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.878607    4.452670   13.700220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880698    7.071631   13.694005    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.568971    5.762176   15.557640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.192679    5.767617   15.544897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.890485    4.454878   17.396777    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.888840    7.062971   17.420332    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541547    5.763453   19.212728    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197821    5.833331   19.285094    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.148069    4.453477   10.037124    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115109    7.027619   10.037456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.799104    5.749573   11.841014    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.124931    4.447748   13.694751    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116325    7.064865   13.689308    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.811680    5.756215   15.546250    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.106784    4.449081   17.426435    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117180    7.072214   17.405697    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.836938    5.759877   19.232352    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.501547    7.100379   10.032984    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.502008    7.077623   13.695207    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.493078    7.050275   17.422339    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.120795    4.452839   21.172318    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.570630    3.148424    8.079276    ( 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 19:07:29 -4160.801105  -2.38
iter:   2 19:08:24 -4160.360500  -3.13  -2.35
iter:   3 19:09:11 -4160.336569  -3.82  -2.83
iter:   4 19:10:02 -4160.334707c -3.94  -3.02
iter:   5 19:11:03 -4160.326327c -4.28  -3.12
iter:   6 19:11:49 -4160.322444c -4.70  -3.43
iter:   7 19:12:35 -4160.323512c -4.80  -3.58
iter:   8 19:13:31 -4160.322842c -6.10  -3.77
iter:   9 19:14:25 -4160.321910c -5.00  -3.88
iter:  10 19:15:19 -4160.321889c -6.18  -4.03c
iter:  11 19:16:06 -4160.321788c -6.33  -4.09c
iter:  12 19:16:53 -4160.321805c -7.08  -4.36c
iter:  13 19:17:40 -4160.321808c -7.11  -4.46c
iter:  14 19:18:27 -4160.321779c -7.03  -4.52c
iter:  15 19:19:15 -4160.321757c -7.08  -4.63c
iter:  16 19:20:05 -4160.321756c -7.21  -4.76c
iter:  17 19:20:53 -4160.321756c -8.52c -5.06c

Converged after 17 iterations.

Dipole moment: (-13.000512, -27.252938, -0.000291) |e|*Ang

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

Kinetic:       +398.047858
Potential:     -442.126846
External:        +0.000000
XC:            -4115.117849
Entropy (-ST):   -0.603896
Local:           -0.822971
--------------------------
Free energy:   -4160.623705
Extrapolated:  -4160.321756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.82400    1.88150
  0   303     -0.71346    1.68035
  0   304     -0.59380    1.22744
  0   305     -0.55520    1.03846

  1   302     -1.00427    1.97945
  1   303     -0.94893    1.96453
  1   304     -0.64572    1.45508
  1   305     -0.51291    0.82875


Fermi level: -0.54751

No gap

Forces in eV/Ang:
  0 Cu   -0.00279    0.00688    0.03859
  1 Cu    0.00150   -0.00160    0.01477
  2 Cu    0.03246    0.01199   -0.00285
  3 Cu    0.01617    0.00898   -0.01027
  4 Cu    0.00946   -0.00542   -0.00431
  5 Cu   -0.00879    0.01347   -0.00565
  6 Cu    0.03946    0.03546    0.04430
  7 Cu    0.00199   -0.03188   -0.01424
  8 Cu   -0.00611    0.00247   -0.02027
  9 Cu   -0.02586   -0.00102    0.05917
 10 Cu    0.02067   -0.00392   -0.00522
 11 Cu    0.03135    0.01753   -0.01557
 12 Cu   -0.02821   -0.01335    0.01319
 13 Cu   -0.03326    0.03495   -0.03999
 14 Cu   -0.01668    0.00156    0.00203
 15 Cu   -0.00287    0.01021   -0.00871
 16 Cu   -0.00633   -0.00174   -0.02539
 17 Cu    0.00244    0.03190   -0.01194
 18 Cu    0.01954   -0.00080   -0.05138
 19 Cu    0.02372    0.01556   -0.05788
 20 Cu    0.05581    0.01180    0.03126
 21 Cu   -0.02977    0.00150   -0.06502
 22 Cu    0.00077    0.02305   -0.00707
 23 Cu    0.00451   -0.00471   -0.00692
 24 Cu   -0.00423    0.00575    0.00772
 25 Cu   -0.01768    0.00812   -0.00063
 26 Cu   -0.03343    0.01381    0.01779
 27 Cu   -0.05629   -0.00903   -0.03067
 28 Cu   -0.02368   -0.01530    0.05667
 29 Cu    0.00211   -0.01332   -0.04159
 30 Cu   -0.00222    0.01462    0.04048
 31 Cu   -0.00183   -0.03204    0.01229
 32 Cu    0.00666    0.00214    0.02532
 33 Cu    0.03504   -0.01546   -0.02009
 34 Cu    0.01748   -0.00707    0.00112
 35 Cu    0.00299   -0.00988    0.00880
 36 Cu    0.01632   -0.00080   -0.00152
 37 Cu   -0.00056   -0.02192    0.00721
 38 Cu    0.02971    0.00086    0.06528
 39 Cu    0.03555   -0.03594    0.04280
 40 Cu    0.02911    0.01437   -0.01322
 41 Cu   -0.01992    0.00147    0.05266
 42 Cu   -0.03099   -0.01591    0.01690
 43 Cu   -0.00241    0.02963    0.01474
 44 Cu   -0.04192   -0.03629   -0.04678
 45 Cu   -0.02100    0.00456    0.00519
 46 Cu   -0.00996    0.00549    0.00431
 47 Cu   -0.01630   -0.00845    0.01087
 48 Cu    0.02619    0.00195   -0.05998
 49 Cu   -0.00119    0.00251   -0.01529
 50 Cu    0.00214   -0.00540   -0.04062
 51 Cu    0.00556   -0.00473    0.02167
 52 Cu    0.00896   -0.01296    0.00607
 53 Cu   -0.03502   -0.01239    0.00533
 54 Cl   -0.01763    0.00385    0.03046
 55 Cl    0.01773   -0.00990   -0.03212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.855565    1.839965   10.030635    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.571771    0.518769   11.850985    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.203364    0.545887   11.828917    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.881848    1.840192   13.703353    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.576659    0.527348   15.558513    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.187437    0.517894   15.555393    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.896370    1.849431   17.413184    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576596    0.567078   19.209200    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188620    0.489130   19.214492    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.579766    3.144823   11.832540    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.567981    3.145598   15.554588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543353    3.141775   19.211217    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.150394    1.826989   10.040526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.800157    0.534836   11.826295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.121303    1.831614   13.693700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810376    0.526730   15.553547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.111122    1.827487   17.403176    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808118    0.519874   19.225678    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.490480    1.764708    9.949419    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.490826    4.517520    9.953721    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.197260    3.145286   11.828087    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.798778    3.138906   11.848754    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.497451    1.829360   13.704560    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495821    4.449939   13.700371    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.195543    3.144073   15.550146    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.810341    3.142716   15.550984    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.489690    1.843964   17.426780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.494042    4.448862   17.423180    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.200433    3.078094   19.299407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.835827    3.127676   19.221897    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.855615    4.466229   10.029278    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883167    7.074074   10.024513    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.579982    5.766990   11.847387    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.201164    5.751127   11.825253    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.880750    4.451327   13.699840    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880502    7.067760   13.697732    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.569872    5.762285   15.557331    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193929    5.764581   15.546111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.892732    4.455240   17.402038    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.890891    7.059736   17.423629    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.541199    5.766980   19.210224    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201031    5.831071   19.300186    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.147935    4.452666   10.039858    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114669    7.028106   10.041112    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.795550    5.745767   11.838502    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.123440    4.448382   13.696475    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.114866    7.067192   13.692622    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.809463    5.753768   15.547232    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.111361    4.449214   17.418449    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119287    7.075409   17.399873    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.835872    5.754451   19.219981    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502654    7.106128   10.036530    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.504019    7.076709   13.695835    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.488456    7.048895   17.421220    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.118525    4.453905   21.188242    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.572915    3.145741    8.063186    ( 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 19:22:08 -4160.394832  -3.08
iter:   2 19:22:56 -4160.337447  -3.92  -2.79
iter:   3 19:23:42 -4160.334846c -4.63  -3.23
iter:   4 19:24:29 -4160.333620c -5.16  -3.37
iter:   5 19:25:16 -4160.332490c -4.79  -3.45
iter:   6 19:26:07 -4160.332029c -5.44  -3.75
iter:   7 19:26:53 -4160.332018c -5.92  -3.88
iter:   8 19:27:39 -4160.331889c -6.61  -4.04c
iter:   9 19:28:25 -4160.331807c -5.95  -4.18c
iter:  10 19:29:11 -4160.331832c -6.86  -4.32c
iter:  11 19:30:03 -4160.331829c -6.88  -4.36c
iter:  12 19:31:13 -4160.331836c -7.70c -4.63c

Converged after 12 iterations.

Dipole moment: (-12.913909, -27.226580, 0.000027) |e|*Ang

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

Kinetic:       +397.591021
Potential:     -441.725051
External:        +0.000000
XC:            -4115.070493
Entropy (-ST):   -0.604155
Local:           -0.825236
--------------------------
Free energy:   -4160.633913
Extrapolated:  -4160.331836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.82847    1.88014
  0   303     -0.71927    1.68070
  0   304     -0.59733    1.21719
  0   305     -0.55915    1.02981

  1   302     -1.01053    1.97956
  1   303     -0.95598    1.96500
  1   304     -0.65512    1.46970
  1   305     -0.51793    0.82553


Fermi level: -0.55319

No gap

Forces in eV/Ang:
  0 Cu   -0.01299   -0.00630    0.02051
  1 Cu    0.00723    0.00568   -0.00018
  2 Cu    0.01789    0.01070   -0.00903
  3 Cu    0.01037   -0.00522   -0.01168
  4 Cu    0.00776    0.00189    0.00911
  5 Cu   -0.00458    0.01386   -0.00130
  6 Cu    0.02563    0.02344    0.04292
  7 Cu    0.00017   -0.02520   -0.00864
  8 Cu   -0.00178    0.01275   -0.01468
  9 Cu   -0.01221   -0.00060    0.04129
 10 Cu    0.02415   -0.00451   -0.00344
 11 Cu    0.02307    0.01411   -0.01437
 12 Cu   -0.02227   -0.01008    0.00862
 13 Cu   -0.02672    0.02562   -0.02881
 14 Cu   -0.02111    0.00189    0.00154
 15 Cu   -0.00475   -0.00638    0.00911
 16 Cu   -0.00367    0.00540   -0.00896
 17 Cu   -0.00097    0.01706   -0.01806
 18 Cu    0.02573   -0.01339   -0.01882
 19 Cu    0.02982    0.03136   -0.02635
 20 Cu    0.03636    0.00767    0.02753
 21 Cu   -0.02661    0.00233   -0.05749
 22 Cu    0.01025    0.01424   -0.00130
 23 Cu    0.01268    0.00248   -0.00417
 24 Cu   -0.01259   -0.00130    0.00396
 25 Cu   -0.01222    0.00227    0.00028
 26 Cu   -0.02061    0.01685    0.01600
 27 Cu   -0.03680   -0.00606   -0.02861
 28 Cu   -0.02979   -0.03038    0.02515
 29 Cu    0.01430   -0.01502   -0.01676
 30 Cu   -0.01424    0.01629    0.01674
 31 Cu    0.00130   -0.01668    0.01781
 32 Cu    0.00422   -0.00514    0.00899
 33 Cu    0.02185   -0.01838   -0.01846
 34 Cu    0.01219   -0.00123   -0.00095
 35 Cu    0.00533    0.00633   -0.01012
 36 Cu    0.02109   -0.00081   -0.00261
 37 Cu   -0.01028   -0.01316    0.00030
 38 Cu    0.02648   -0.00085    0.05734
 39 Cu    0.02828   -0.02646    0.03088
 40 Cu    0.02213    0.01128   -0.00912
 41 Cu   -0.02601    0.01301    0.01940
 42 Cu   -0.02294   -0.01337    0.01449
 43 Cu   -0.00051    0.02368    0.00891
 44 Cu   -0.02773   -0.02451   -0.04513
 45 Cu   -0.02442    0.00545    0.00209
 46 Cu   -0.00831   -0.00206   -0.01030
 47 Cu   -0.01055    0.00622    0.01139
 48 Cu    0.01274    0.00145   -0.04220
 49 Cu   -0.00679   -0.00501   -0.00059
 50 Cu    0.01313    0.00721   -0.02054
 51 Cu    0.00142   -0.01500    0.01483
 52 Cu    0.00432   -0.01376    0.00024
 53 Cu   -0.01985   -0.01118    0.01082
 54 Cl   -0.01736   -0.00099    0.03212
 55 Cl    0.01744   -0.00263   -0.03297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.856804    1.847027   10.045492    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.569172    0.515010   11.858111    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208887    0.547787   11.830435    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.884588    1.843316   13.702206    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.578433    0.524573   15.554390    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184982    0.519218   15.554747    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.900571    1.854301   17.416103    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.577073    0.566424   19.204688    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187158    0.481937   19.210311    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574114    3.144795   11.842342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.569797    3.144898   15.552477    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.543522    3.143100   19.208052    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.151002    1.822748   10.043637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.797787    0.538908   11.822335    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.120102    1.831593   13.694181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.810561    0.531690   15.548949    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112574    1.824086   17.394647    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808857    0.527693   19.224099    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.486428    1.767451    9.931116    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.487604    4.516092    9.932870    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.206083    3.147541   11.827778    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.795954    3.138809   11.842153    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.495931    1.833300   13.703088    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.495170    4.448497   13.699559    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.196244    3.145675   15.551058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.807607    3.144554   15.551574    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483680    1.844301   17.427865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.485150    4.447018   17.423646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.203650    3.079220   19.319395    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.834516    3.130229   19.205656    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.856938    4.463870   10.045220    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882507    7.066231   10.026082    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578548    5.770525   11.855822    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207267    5.750764   11.824054    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.883415    4.449656   13.699368    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.880258    7.062946   13.702367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.570991    5.762420   15.556946    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.195484    5.760805   15.547620    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.895527    4.455690   17.408582    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.893441    7.055712   17.427730    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.540767    5.771367   19.207108    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.205024    5.828260   19.318959    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.147767    4.451657   10.043258    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114122    7.028711   10.045661    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.791128    5.741034   11.835379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.121586    4.449171   13.698621    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.113051    7.070085   13.696744    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806705    5.750724   15.548453    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117056    4.449381   17.408516    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.121909    7.079383   17.392628    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.834546    5.747703   19.204593    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.504031    7.113278   10.040941    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506521    7.075572   13.696617    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482706    7.047179   17.419828    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.115702    4.455232   21.208048    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.575757    3.142404    8.043172    ( 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 19:32:31 -4160.438415  -2.87
iter:   2 19:33:35 -4160.344295  -3.73  -2.69
iter:   3 19:34:25 -4160.338772c -4.43  -3.15
iter:   4 19:35:12 -4160.338536c -4.75  -3.31
iter:   5 19:35:58 -4160.336480c -4.74  -3.37
iter:   6 19:36:45 -4160.335616c -5.19  -3.64
iter:   7 19:37:32 -4160.335633c -5.82  -3.81
iter:   8 19:38:18 -4160.335433c -6.38  -3.96
iter:   9 19:39:09 -4160.335332c -5.76  -4.09c
iter:  10 19:40:07 -4160.335363c -6.53  -4.24c
iter:  11 19:40:59 -4160.335366c -6.69  -4.31c
iter:  12 19:41:47 -4160.335366c -7.55c -4.59c

Converged after 12 iterations.

Dipole moment: (-12.805246, -27.185487, -0.000016) |e|*Ang

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

Kinetic:       +397.659683
Potential:     -441.794739
External:        +0.000000
XC:            -4115.075270
Entropy (-ST):   -0.604396
Local:           -0.822842
--------------------------
Free energy:   -4160.637564
Extrapolated:  -4160.335366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.83451    1.87843
  0   303     -0.72689    1.68090
  0   304     -0.60272    1.20691
  0   305     -0.56415    1.01705

  1   302     -1.01861    1.97967
  1   303     -0.96513    1.96555
  1   304     -0.66716    1.48700
  1   305     -0.52448    0.82069


Fermi level: -0.56074

No gap

Forces in eV/Ang:
  0 Cu   -0.02665   -0.02188   -0.00015
  1 Cu    0.01286    0.01419   -0.01459
  2 Cu    0.00096    0.00828   -0.01485
  3 Cu    0.00310   -0.02336   -0.01121
  4 Cu    0.00521    0.01019    0.02440
  5 Cu   -0.00032    0.01438    0.00386
  6 Cu    0.00691    0.00874    0.04067
  7 Cu   -0.00259   -0.01750    0.00141
  8 Cu    0.00364    0.02426   -0.00516
  9 Cu    0.00072   -0.00001    0.02082
 10 Cu    0.02883   -0.00648   -0.00099
 11 Cu    0.01200    0.01030   -0.01129
 12 Cu   -0.01370   -0.00629    0.00179
 13 Cu   -0.01830    0.01309   -0.01428
 14 Cu   -0.02703    0.00085    0.00255
 15 Cu   -0.00674   -0.02615    0.02839
 16 Cu    0.00156    0.01270    0.00849
 17 Cu   -0.00426   -0.00020   -0.02406
 18 Cu    0.03259   -0.02758    0.01254
 19 Cu    0.03693    0.04874    0.00352
 20 Cu    0.01401    0.00269    0.02296
 21 Cu   -0.01989    0.00303   -0.04857
 22 Cu    0.02281    0.00265    0.00734
 23 Cu    0.02351    0.01229    0.00046
 24 Cu   -0.02375   -0.01082   -0.00037
 25 Cu   -0.00521   -0.00613    0.00101
 26 Cu   -0.00532    0.01776    0.01369
 27 Cu   -0.01450   -0.00245   -0.02485
 28 Cu   -0.03687   -0.04749   -0.00484
 29 Cu    0.03065   -0.01706    0.01391
 30 Cu   -0.03051    0.01835   -0.01122
 31 Cu    0.00423    0.00130    0.02396
 32 Cu   -0.00064   -0.01256   -0.00745
 33 Cu    0.00613   -0.01914   -0.01573
 34 Cu    0.00531    0.00723   -0.00138
 35 Cu    0.00789    0.02563   -0.02945
 36 Cu    0.02751    0.00059   -0.00398
 37 Cu   -0.02318   -0.00148   -0.00826
 38 Cu    0.01953   -0.00267    0.04871
 39 Cu    0.01881   -0.01349    0.01602
 40 Cu    0.01248    0.00751   -0.00200
 41 Cu   -0.03279    0.02629   -0.01229
 42 Cu   -0.01201   -0.01045    0.01066
 43 Cu    0.00240    0.01701   -0.00039
 44 Cu   -0.00866   -0.01024   -0.04174
 45 Cu   -0.02896    0.00776   -0.00060
 46 Cu   -0.00582   -0.01067   -0.02565
 47 Cu   -0.00339    0.02496    0.01148
 48 Cu    0.00012    0.00075   -0.02140
 49 Cu   -0.01233   -0.01371    0.01454
 50 Cu    0.02756    0.02200    0.00370
 51 Cu   -0.00378   -0.02638    0.00470
 52 Cu   -0.00052   -0.01470   -0.00533
 53 Cu   -0.00197   -0.00837    0.01614
 54 Cl   -0.01832   -0.00617    0.02987
 55 Cl    0.01850    0.00521   -0.03174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.854228    1.845055   10.046186    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.570374    0.516226   11.856962    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.209170    0.548580   11.829154    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885139    1.841116   13.700988    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579138    0.525526   15.556833    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.184764    0.520794   15.555160    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901379    1.855342   17.420248    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.576847    0.564631   19.204613    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.187452    0.483930   19.209554    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.573800    3.144774   11.845140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.572948    3.144160   15.552385    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.545056    3.144312   19.206750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.149350    1.821933   10.043986    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.795910    0.540381   11.820756    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117205    1.831678   13.694374    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.809865    0.529306   15.551772    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.112743    1.825148   17.395051    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808463    0.528127   19.221516    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.489718    1.765935    9.930308    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.491379    4.519578    9.930686    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.208161    3.147950   11.830270    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.793715    3.139099   11.836628    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.498164    1.833896   13.703751    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.497533    4.449651   13.699585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.193861    3.144687   15.551058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806815    3.144029   15.551671    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.482972    1.846008   17.429200    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483014    4.446658   17.420976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.199879    3.075719   19.321243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.837475    3.128479   19.206288    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.853994    4.465764   10.044841    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882908    7.065901   10.028663    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578476    5.769482   11.855523    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.208035    5.748926   11.822530    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884215    4.450312   13.699240    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.881079    7.065272   13.699443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.573933    5.762490   15.556622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.193217    5.760342   15.546864    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.897734    4.455448   17.414125    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.895373    7.054204   17.429487    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.542311    5.772316   19.206746    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.201711    5.829597   19.319896    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.146235    4.450450   10.044515    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.114324    7.030445   10.045852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790161    5.739869   11.831148    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.118417    4.450051   13.698555    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.112271    7.069076   13.694172    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806121    5.753092   15.549706    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117457    4.449487   17.405648    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.120764    7.078224   17.393761    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.837203    5.749703   19.204228    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.503713    7.111084   10.041665    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.506654    7.073963   13.696068    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482312    7.046382   17.421245    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.113661    4.454617   21.209480    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.577815    3.142955    8.041584    ( 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 19:43:00 -4160.359789  -3.61
iter:   2 19:43:50 -4160.342252  -4.55  -3.08
iter:   3 19:44:38 -4160.340072c -5.06  -3.39
iter:   4 19:45:25 -4160.339395c -4.66  -3.54
iter:   5 19:46:11 -4160.339205c -6.12  -3.95
iter:   6 19:46:57 -4160.338875c -5.69  -4.00c
iter:   7 19:47:51 -4160.338936c -6.27  -4.20c
iter:   8 19:48:49 -4160.338907c -7.21  -4.31c
iter:   9 19:49:39 -4160.338830c -6.28  -4.46c
iter:  10 19:50:34 -4160.338827c -7.04  -4.76c
iter:  11 19:51:39 -4160.338834c -7.57c -4.90c

Converged after 11 iterations.

Dipole moment: (-12.753659, -27.190688, 0.000041) |e|*Ang

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

Kinetic:       +397.983373
Potential:     -442.094193
External:        +0.000000
XC:            -4115.105005
Entropy (-ST):   -0.604729
Local:           -0.820643
--------------------------
Free energy:   -4160.641198
Extrapolated:  -4160.338834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.83509    1.87788
  0   303     -0.72763    1.68002
  0   304     -0.60293    1.20278
  0   305     -0.56529    1.01743

  1   302     -1.01985    1.97971
  1   303     -0.96685    1.96577
  1   304     -0.66832    1.48736
  1   305     -0.52562    0.82104


Fermi level: -0.56180

No gap

Forces in eV/Ang:
  0 Cu   -0.00848   -0.00678    0.00358
  1 Cu    0.00483    0.00638   -0.00458
  2 Cu   -0.00193    0.00504   -0.01001
  3 Cu   -0.00016   -0.01978   -0.00636
  4 Cu    0.00087    0.00340    0.01517
  5 Cu    0.00238    0.00748    0.00367
  6 Cu   -0.00191   -0.00357    0.01812
  7 Cu   -0.00462   -0.01022    0.00840
  8 Cu    0.00341    0.01555    0.00355
  9 Cu    0.00147   -0.00062    0.00820
 10 Cu    0.01206   -0.00144   -0.00238
 11 Cu    0.00160    0.00668   -0.00366
 12 Cu   -0.00639   -0.00374   -0.00047
 13 Cu   -0.00768    0.00144   -0.00044
 14 Cu   -0.01309    0.00101    0.00261
 15 Cu   -0.00351   -0.02254    0.01924
 16 Cu    0.00411    0.00596    0.00352
 17 Cu   -0.00220   -0.00279   -0.01757
 18 Cu    0.01325   -0.01207   -0.00171
 19 Cu    0.01549    0.02647   -0.00931
 20 Cu   -0.00184    0.00065   -0.00375
 21 Cu   -0.00977    0.00065   -0.02224
 22 Cu    0.01184   -0.00358    0.00758
 23 Cu    0.01118    0.00695    0.00408
 24 Cu   -0.01162   -0.00613   -0.00466
 25 Cu   -0.00039   -0.00520    0.00376
 26 Cu    0.00215    0.01241    0.00650
 27 Cu    0.00229   -0.00029    0.00300
 28 Cu   -0.01548   -0.02561    0.00865
 29 Cu    0.01340   -0.00141    0.00567
 30 Cu   -0.01358    0.00241   -0.00440
 31 Cu    0.00200    0.00385    0.01828
 32 Cu   -0.00396   -0.00559   -0.00331
 33 Cu   -0.00142   -0.01290   -0.00785
 34 Cu    0.00076    0.00582   -0.00462
 35 Cu    0.00423    0.02263   -0.02080
 36 Cu    0.01343   -0.00004   -0.00401
 37 Cu   -0.01221    0.00452   -0.00829
 38 Cu    0.00940   -0.00024    0.02252
 39 Cu    0.00815   -0.00180    0.00160
 40 Cu    0.00563    0.00461    0.00090
 41 Cu   -0.01333    0.01172    0.00102
 42 Cu   -0.00140   -0.00656    0.00378
 43 Cu    0.00461    0.00957   -0.00683
 44 Cu    0.00101    0.00244   -0.01924
 45 Cu   -0.01226    0.00245    0.00098
 46 Cu   -0.00127   -0.00330   -0.01630
 47 Cu    0.00007    0.02100    0.00615
 48 Cu   -0.00153    0.00138   -0.00845
 49 Cu   -0.00479   -0.00636    0.00435
 50 Cu    0.00889    0.00652   -0.00134
 51 Cu   -0.00349   -0.01659   -0.00353
 52 Cu   -0.00295   -0.00746   -0.00541
 53 Cu    0.00138   -0.00566    0.01115
 54 Cl   -0.01262   -0.00377   -0.01433
 55 Cl    0.01244    0.00067    0.01431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.851874    1.842086   10.044767    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.572048    0.518337   11.854739    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.208369    0.549454   11.826759    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.885044    1.836608   13.699605    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.579320    0.526826   15.560947    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.185437    0.522508   15.555968    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.901068    1.854575   17.424612    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.575906    0.561899   19.206760    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.188310    0.488633   19.210481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574574    3.144633   11.846476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.575916    3.143785   15.552326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.546349    3.145891   19.206137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.147069    1.821677   10.043621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.794000    0.540777   11.820405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.114080    1.831917   13.694773    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808982    0.523918   15.556714    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.113100    1.827061   17.396972    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.807880    0.526790   19.217827    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.494064    1.763231    9.932089    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.496146    4.525263    9.931071    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.207669    3.147945   11.830838    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.791432    3.139321   11.831411    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.501104    1.833097   13.705422    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500286    4.451342   13.700374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191019    3.143173   15.550169    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.806714    3.142761   15.552225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.483820    1.848780   17.430757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.483576    4.446716   17.420218    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.195113    3.070202   19.320757    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.840799    3.127025   19.209886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.850636    4.467419   10.041562    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.883456    7.067453   10.032493    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.578168    5.767618   11.853682    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.207330    5.746015   11.820678    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.884398    4.451712   13.698510    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882140    7.070634   13.694193    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.577138    5.762455   15.555937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.190200    5.761333   15.545038    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.899950    4.455283   17.419419    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.897387    7.053708   17.430112    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.544416    5.772752   19.207193    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.197353    5.832220   19.317966    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.144990    4.448863   10.045121    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.115261    7.033008   10.044024    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.790284    5.740371   11.826573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.115409    4.450638   13.698320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.111993    7.067752   13.689826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.806194    5.757852   15.551058    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116689    4.449777   17.404260    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.119110    7.076103   17.395949    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.839650    5.752596   19.206190    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.502840    7.106124   10.040718    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.505854    7.072213   13.694900    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.482985    7.045347   17.423899    ( 0.0000,  0.0000,  0.0000)
  54 Cl     3.111134    4.453599   21.202893    ( 0.0000,  0.0000,  0.0000)
  55 Cl     4.580310    3.143724    8.048163    ( 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 19:53:02 -4160.411920  -3.30
iter:   2 19:53:48 -4160.344643  -3.99  -2.79
iter:   3 19:54:34 -4160.342083c -4.74  -3.33
iter:   4 19:55:20 -4160.341316c -5.42  -3.49
iter:   5 19:56:05 -4160.340550c -5.01  -3.57
iter:   6 19:56:52 -4160.340245c -5.92  -3.91
iter:   7 19:57:38 -4160.340349c -5.77  -4.03c
iter:   8 19:58:36 -4160.340336c -6.92  -4.20c
iter:   9 19:59:45 -4160.340255c -5.99  -4.32c
iter:  10 20:00:33 -4160.340228c -7.22  -4.54c
iter:  11 20:01:20 -4160.340215c -7.63c -4.61c

Converged after 11 iterations.

Dipole moment: (-12.735466, -27.211721, 0.000589) |e|*Ang

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

Kinetic:       +398.139543
Potential:     -442.231853
External:        +0.000000
XC:            -4115.130598
Entropy (-ST):   -0.604959
Local:           -0.814828
--------------------------
Free energy:   -4160.642694
Extrapolated:  -4160.340215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   302     -0.83147    1.87724
  0   303     -0.72431    1.67935
  0   304     -0.59954    1.20124
  0   305     -0.56308    1.02174

  1   302     -1.01672    1.97969
  1   303     -0.96444    1.96599
  1   304     -0.66390    1.48219
  1   305     -0.52222    0.81944


Fermi level: -0.55873

No gap

Forces in eV/Ang:
  0 Cu    0.00267    0.00552    0.00118
  1 Cu   -0.00288   -0.00358    0.00223
  2 Cu   -0.00032   -0.00001   -0.00260
  3 Cu   -0.00134   -0.00042    0.00079
  4 Cu    0.00056   -0.00187   -0.00500
  5 Cu   -0.00068   -0.00051    0.00227
  6 Cu   -0.00365   -0.00348   -0.00609
  7 Cu   -0.00347    0.00870    0.01024
  8 Cu    0.00224   -0.00939    0.00783
  9 Cu   -0.00556   -0.00158    0.00032
 10 Cu   -0.00314    0.00306   -0.00407
 11 Cu   -0.00752    0.00110    0.00599
 12 Cu    0.00560   -0.00091   -0.00439
 13 Cu    0.00218    0.00049    0.00333
 14 Cu    0.00346    0.00488    0.00307
 15 Cu    0.00254   -0.00062   -0.00214
 16 Cu    0.00566   -0.00113   -0.00472
 17 Cu   -0.00020   -0.00059   -0.00127
 18 Cu   -0.00766    0.00105   -0.00840
 19 Cu   -0.00775    0.00094   -0.01590
 20 Cu   -0.00250   -0.00171   -0.01207
 21 Cu   -0.00150    0.00111    0.00858
 22 Cu   -0.00424    0.00010   -0.00075
 23 Cu   -0.00296   -0.00493   -0.00024
 24 Cu    0.00313    0.00510   -0.00111
 25 Cu    0.00111    0.00129    0.00328
 26 Cu   -0.00022    0.00204   -0.00347
 27 Cu    0.00324    0.00133    0.01098
 28 Cu    0.00786   -0.00159    0.01383
 29 Cu   -0.00266    0.00943   -0.00187
 30 Cu    0.00293   -0.00927    0.00001
 31 Cu   -0.00018    0.00145    0.00079
 32 Cu   -0.00587    0.00149    0.00372
 33 Cu   -0.00016   -0.00143    0.00274
 34 Cu   -0.00093   -0.00106   -0.00517
 35 Cu   -0.00262    0.00130    0.00062
 36 Cu   -0.00367   -0.00442   -0.00487
 37 Cu    0.00436    0.00024   -0.00069
 38 Cu    0.00103   -0.00142   -0.00994
 39 Cu   -0.00282    0.00040   -0.00435
 40 Cu   -0.00597    0.00149    0.00395
 41 Cu    0.00767   -0.00264    0.00937
 42 Cu    0.00726   -0.00121   -0.00707
 43 Cu    0.00337   -0.00825   -0.01060
 44 Cu    0.00408    0.00363    0.00539
 45 Cu    0.00266   -0.00258    0.00250
 46 Cu   -0.00067    0.00243    0.00331
 47 Cu    0.00131    0.00082   -0.00270
 48 Cu    0.00532    0.00186   -0.00073
 49 Cu    0.00288    0.00407   -0.00350
 50 Cu   -0.00249   -0.00556   -0.00187
 51 Cu   -0.00196    0.01026   -0.00932
 52 Cu    0.00071    0.00081   -0.00388
 53 Cu    0.00082    0.00001    0.00192
 54 Cl   -0.00710   -0.00170    0.01226
 55 Cl    0.00705    0.00054   -0.01022

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.026    38.025   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    177.302   177.302   2.3% ||
Hamiltonian:                                82.303     0.169   0.0% |
 Atomic:                                     1.201     0.125   0.0% |
  XC Correction:                             1.076     1.076   0.0% |
 Calculate atomic Hamiltonians:             14.623    14.623   0.2% |
 Communicate:                                3.778     3.778   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                62.476     7.910   0.1% |
  VdW-DF integral:                          54.566     2.075   0.0% |
   Convolution:                              3.144     3.144   0.0% |
   FFT:                                      1.538     1.538   0.0% |
   gather:                                  19.659    19.659   0.3% |
   hmm1:                                     0.852     0.852   0.0% |
   hmm2:                                     2.135     2.135   0.0% |
   iFFT:                                     1.613     1.613   0.0% |
   potential:                               18.043     0.217   0.0% |
    collect:                                 2.901     2.901   0.0% |
    p1:                                      7.592     7.592   0.1% |
    p2:                                      3.197     3.197   0.0% |
    sum:                                     4.136     4.136   0.1% |
   splines:                                  5.507     5.507   0.1% |
LCAO initialization:                       188.371     0.542   0.0% |
 LCAO eigensolver:                          13.264     0.003   0.0% |
  Blacs Orbital Layouts:                     1.003     0.001   0.0% |
   General diagonalize:                      0.990     0.990   0.0% |
   Redistribute coefs:                       0.007     0.007   0.0% |
   Send coefs to domains:                    0.004     0.004   0.0% |
  Calculate projections:                     0.007     0.007   0.0% |
  Distribute overlap matrix:                12.071     0.001   0.0% |
   Scalapack redistribute:                   0.016     0.016   0.0% |
   blocked summation:                       12.054    12.054   0.2% |
  Potential matrix:                          0.082     0.082   0.0% |
  SparseAtomicCorrection:                    0.010     0.010   0.0% |
  Sum over cells:                            0.089     0.089   0.0% |
 LCAO to grid:                             172.186   172.186   2.3% ||
 Set positions (LCAO WFS):                   2.379     0.016   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:                                    0.364     0.364   0.0% |
  Scalapack redistribute:                    0.023     0.023   0.0% |
  blocked summation:                         1.831     1.831   0.0% |
  mktci:                                     0.142     0.142   0.0% |
PWDescriptor:                                0.823     0.823   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                                6999.501   425.911   5.6% |-|
 Davidson:                                4781.282  1150.481  15.2% |-----|
  Apply H:                                 520.217   510.421   6.7% |--|
   HMM T:                                    9.796     9.796   0.1% |
  Subspace diag:                           857.957     0.030   0.0% |
   calc_h_matrix:                          650.493   123.357   1.6% ||
    Apply H:                               527.136   516.335   6.8% |--|
     HMM T:                                 10.801    10.801   0.1% |
   diagonalize:                             27.869    27.869   0.4% |
   rotate_psi:                             179.565   179.565   2.4% ||
  calc. matrices:                         1786.007   775.000  10.2% |---|
   Apply H:                               1011.007   991.458  13.1% |----|
    HMM T:                                  19.549    19.549   0.3% |
  diagonalize:                             140.806   140.806   1.9% ||
  rotate_psi:                              325.815   325.815   4.3% |-|
 Density:                                  592.165     0.006   0.0% |
  Atomic density matrices:                   1.830     1.830   0.0% |
  Mix:                                     277.216   277.216   3.7% ||
  Multipole moments:                         0.479     0.479   0.0% |
  Pseudo density:                          312.633   312.627   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                             1171.375     2.387   0.0% |
  Atomic:                                   19.106     2.804   0.0% |
   XC Correction:                           16.302    16.302   0.2% |
  Calculate atomic Hamiltonians:           223.329   223.329   3.0% ||
  Communicate:                              53.660    53.660   0.7% |
  Poisson:                                   0.707     0.707   0.0% |
  XC 3D grid:                              872.186   116.985   1.5% ||
   VdW-DF integral:                        755.201    27.780   0.4% |
    Convolution:                            43.611    43.611   0.6% |
    FFT:                                    22.261    22.261   0.3% |
    gather:                                333.695   333.695   4.4% |-|
    hmm1:                                   13.623    13.623   0.2% |
    hmm2:                                   32.128    32.128   0.4% |
    iFFT:                                   23.856    23.856   0.3% |
    potential:                             258.246     3.040   0.0% |
     collect:                               41.941    41.941   0.6% |
     p1:                                   113.419   113.419   1.5% ||
     p2:                                    45.905    45.905   0.6% |
     sum:                                   53.941    53.941   0.7% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            28.767     0.003   0.0% |
  calc_s_matrix:                             3.770     3.770   0.0% |
  inverse-cholesky:                          1.113     1.113   0.0% |
  projections:                              18.079    18.079   0.2% |
  rotate_psi_s:                              5.803     5.803   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      79.809    79.809   1.1% |
-------------------------------------------------------------------
Total:                                              7566.145 100.0%

Memory usage: 1.31 GiB
Date: Fri Oct 14 20:01:39 2022
