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

User:   lacmarco@node035.cluster
Date:   Thu Mar 23 02:11:49 2023
Arch:   x86_64
Pid:    69379
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

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: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 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 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.66 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PAu                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:15:10  -176.954689
iter:   2 02:16:16  -164.303953  -1.32  -1.20
iter:   3 02:17:23  -157.248125  -1.46  -1.27
iter:   4 02:18:29  -173.718190  -0.72  -1.33
iter:   5 02:19:35  -147.269964  -1.14  -1.41
iter:   6 02:20:51  -139.471580  -1.90  -1.75
iter:   7 02:22:17  -139.648970  -1.96  -1.82
iter:   8 02:23:29  -138.055151  -2.55  -1.85
iter:   9 02:24:41  -137.616162  -2.63  -1.96
iter:  10 02:25:53  -137.684202  -2.91  -2.08
iter:  11 02:27:05  -137.356579c -3.07  -2.14
iter:  12 02:28:16  -137.011013  -2.81  -2.21
iter:  13 02:29:28  -136.943211  -2.94  -2.37
iter:  14 02:30:44  -136.790843c -3.39  -2.45
iter:  15 02:31:56  -136.756998c -3.71  -2.61
iter:  16 02:33:09  -136.740431c -3.87  -2.71
iter:  17 02:34:20  -136.732309c -3.97  -2.80
iter:  18 02:35:43  -136.731092c -4.32  -2.86
iter:  19 02:36:56  -136.740482c -4.88  -2.89
iter:  20 02:38:10  -136.731960c -4.71  -2.88
iter:  21 02:39:22  -136.732682c -5.03  -2.95
iter:  22 02:40:36  -136.734026c -4.87  -3.02
iter:  23 02:41:49  -136.732374c -4.95  -3.09
iter:  24 02:43:02  -136.732321c -5.16  -3.25
iter:  25 02:44:25  -136.773108c -4.64  -3.37
iter:  26 02:45:49  -136.729939c -4.89  -2.95
iter:  27 02:47:06  -136.729628c -5.38  -3.68
iter:  28 02:48:18  -136.729383c -6.32  -3.88
iter:  29 02:49:42  -136.729335c -6.47  -4.07c
iter:  30 02:50:55  -136.729390c -6.75  -4.23c
iter:  31 02:52:09  -136.729495c -6.72  -4.29c
iter:  32 02:53:38  -136.729525c -7.58c -4.51c

Converged after 32 iterations.

Dipole moment: (-157.114093, -0.041715, -0.129895) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -223.232861
Potential:      +26.182239
External:        +0.000000
XC:             +64.815275
Entropy (-ST):   -2.517727
Local:           -3.235315
--------------------------
Free energy:   -137.988388
Extrapolated:  -136.729525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41048    1.55753
  0   355     -0.39029    1.48407
  0   356     -0.36914    1.39909
  0   357     -0.34460    1.29116

  1   354     -0.32842    1.21550
  1   355     -0.32533    1.20074
  1   356     -0.31674    1.15921
  1   357     -0.28081    0.98090


Fermi level: -0.28463

No gap

Forces in eV/Ang:
  0 Pd   -0.00897   -0.10910    0.27843
  1 Pd    0.05974   -0.05502    0.15625
  2 Pd    0.09933   -0.04346    0.03289
  3 Pd    0.08918   -0.07200    0.03119
  4 Pd   -0.29928    0.11143   -0.51654
  5 Pd   -0.20014    0.04382   -0.27535
  6 Au    0.02199   -0.17894   -0.48006
  7 Au   -0.26904    0.03975   -0.20489
  8 Pd    0.38953   -0.32701    0.01910
  9 Pd    0.38967   -0.09786    0.13343
 10 Pd   -0.25775   -0.04576    0.15981
 11 Pd   -0.08642    0.18287    0.01725
 12 Pd   -0.05288   -0.27777    0.30087
 13 Pd    0.00618    0.24038    0.02040
 14 Pd    0.00140   -0.13082   -0.00253
 15 Pd    0.13857   -0.16555    0.08243
 16 Pd   -0.00651    0.11356   -0.28128
 17 Pd   -0.00540   -0.11350   -0.08535
 18 Pd    0.29799   -0.04719    0.11925
 19 Pd    0.16394   -0.17178    0.28672
 20 Pd   -0.14759    0.02474   -0.20027
 21 Pd   -0.19347    0.16380   -0.17821
 22 Au   -0.19022   -0.00952    0.18760
 23 Au   -0.00865    0.01664    0.10657
 24 Pd    0.07469   -0.07672    0.17095
 25 Pd    0.13980    0.02874    0.32577
 26 Pd    0.13378   -0.00750   -0.10854
 27 Pd   -0.07821   -0.05248   -0.04110
 28 Pd   -0.08585    0.20175   -0.31689
 29 Pd   -0.10254    0.19137   -0.63347
 30 Pd   -0.17280    0.11410   -0.27396
 31 Au    0.13675    0.22841   -0.56843
 32 Au    0.07275   -0.01557   -0.01269
 33 Pd    0.05256   -0.26872   -0.08755
 34 Pd   -0.06245    0.40703    0.10109
 35 Au   -0.33375   -0.03821    0.18979
 36 Au    0.11065    0.18216   -0.04842
 37 Au    0.06437   -0.23614    0.47994
 38 Pd    0.06083   -0.02314    0.14718
 39 Pd    0.04013    0.12258    0.14428
 40 Pd    0.07784    0.19530    0.21549
 41 Pd   -0.29074   -0.01047   -0.00639
 42 Pd   -0.03263   -0.18668    0.46756
 43 Au    0.25977   -0.10743    0.66968
 44 Pd   -0.16049    0.01487   -0.10452
 45 Pd    0.10060    0.13101   -0.13778
 46 Au    0.10646    0.09836    0.04868
 47 Pd   -0.04400    0.01852   -0.35588

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Au        
                   Pd              Pd              
              Pd    Au      PPd    Pd              
              Au      Pd     Pd                    
        Pd             PPd            Au           
                 Pd             Au                 
           Pd            AAu             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Au              
              Pd      Pd     Au                    
        Pd             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.279989   -0.010910   10.027843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082046    2.193143   10.015625    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598040    4.026503   10.822675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801839    1.825004   10.822506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250958    3.675551   11.587120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465685    1.470145   11.611238    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975864    3.280074   12.410154    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151575    1.103298   12.437671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729466    2.898826   13.279457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934294    0.723096   13.290890    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357517    2.560510   14.112914    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579464    0.384727   14.098658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070784    2.170868   14.946407    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281504    0.024038   14.918359    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793060    1.819122   15.735453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601964    4.014294   15.743949    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485049    1.477119   16.526965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280346    3.653059   16.546558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208278    1.094603   17.386405    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990059    3.280790   17.403151    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880568    0.735356   18.173839    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671167    2.947907   18.176045    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569084    0.365489   19.032013    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382428    2.566750   19.023910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878727    4.389618   10.017095    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680424    6.598809   10.032577    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191857    8.427389   10.808533    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375472    6.224247   10.815277    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862673    8.081873   11.607084    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065818    5.882190   11.575427    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546758    7.706668   12.430764    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.782527    5.519453   12.401317    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.288161    7.327260   13.276277    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490956    5.103300   13.268791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967420    7.003079   14.107042    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.145104    4.759910   14.115912    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677510    6.614151   14.911477    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877695    4.373676   14.964314    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389376    6.227180   15.750424    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182492    8.440397   15.750135    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083856    5.882584   16.576642    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.842184    8.060652   16.554454    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765588    5.477944   17.421236    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590014    7.684515   17.441447    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469651    5.131658   18.183414    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290946    7.341918   18.180088    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189125    4.773566   19.018121    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969265    6.964228   18.977665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:55:32  -142.872608  -1.36
iter:   2 02:56:41  -150.555272  -1.64  -1.88
iter:   3 02:57:49  -140.447298  -1.92  -1.74
iter:   4 02:59:00  -137.573336  -2.68  -1.99
iter:   5 03:00:11  -137.547280  -2.79  -2.36
iter:   6 03:01:22  -137.105999  -3.17  -2.32
iter:   7 03:02:33  -137.058942  -3.44  -2.66
iter:   8 03:03:45  -137.038603c -3.66  -2.77
iter:   9 03:04:58  -137.044194c -4.28  -2.91
iter:  10 03:06:11  -137.034150c -4.58  -2.93
iter:  11 03:07:24  -137.027984c -4.56  -3.00
iter:  12 03:08:42  -137.028568c -4.49  -3.17
iter:  13 03:09:59  -137.029515c -4.95  -3.29
iter:  14 03:11:12  -137.027669c -5.38  -3.38
iter:  15 03:12:27  -137.028490c -5.14  -3.43
iter:  16 03:13:41  -137.028796c -5.20  -3.50
iter:  17 03:14:56  -137.026573c -5.49  -3.44
iter:  18 03:16:10  -137.026197c -6.05  -3.79
iter:  19 03:17:25  -137.026240c -6.25  -3.93
iter:  20 03:18:47  -137.025914c -6.22  -3.97
iter:  21 03:20:07  -137.026082c -6.56  -4.08c
iter:  22 03:21:18  -137.025945c -6.72  -4.15c
iter:  23 03:22:42  -137.026021c -7.02  -4.16c
iter:  24 03:24:05  -137.025965c -7.08  -4.25c
iter:  25 03:25:18  -137.026012c -7.21  -4.35c
iter:  26 03:26:30  -137.025979c -7.11  -4.44c
iter:  27 03:27:44  -137.026079c -7.42c -4.52c

Converged after 27 iterations.

Dipole moment: (-160.296513, -0.535602, -0.124960) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -229.873400
Potential:      +31.624732
External:        +0.000000
XC:             +65.699304
Entropy (-ST):   -2.519314
Local:           -3.217057
--------------------------
Free energy:   -138.285736
Extrapolated:  -137.026079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41451    1.55293
  0   355     -0.38961    1.46063
  0   356     -0.37379    1.39610
  0   357     -0.34911    1.28728

  1   354     -0.33702    1.23093
  1   355     -0.33187    1.20639
  1   356     -0.32213    1.15935
  1   357     -0.28193    0.95972


Fermi level: -0.28999

No gap

Forces in eV/Ang:
  0 Pd    0.02125   -0.07830    0.07182
  1 Pd    0.01927   -0.09558   -0.04163
  2 Pd    0.03088   -0.08532   -0.07156
  3 Pd    0.07637   -0.04720   -0.05588
  4 Pd   -0.07057    0.04795   -0.26847
  5 Pd   -0.09108    0.02936   -0.23893
  6 Au   -0.04089    0.12517    0.25928
  7 Au   -0.06028    0.08672    0.08658
  8 Pd   -0.02789    0.05458    0.00254
  9 Pd   -0.02086    0.05183    0.00125
 10 Pd    0.04525   -0.04379   -0.08695
 11 Pd    0.07984   -0.04798   -0.01471
 12 Pd    0.00978   -0.03130   -0.07835
 13 Pd   -0.02190   -0.00786    0.04800
 14 Pd    0.01724   -0.05590    0.00128
 15 Pd   -0.00725    0.06692    0.00448
 16 Pd    0.02443   -0.14258    0.11751
 17 Pd    0.09131   -0.06585    0.14146
 18 Pd    0.01501    0.00551    0.17420
 19 Pd   -0.02178   -0.06201    0.26571
 20 Pd   -0.00587    0.04110   -0.00893
 21 Pd   -0.02078   -0.02136   -0.04654
 22 Au   -0.13889    0.09366   -0.01821
 23 Au   -0.05665    0.00587   -0.04487
 24 Pd    0.08676   -0.07384   -0.06508
 25 Pd    0.12741    0.05536   -0.03614
 26 Pd    0.04087    0.03682   -0.02563
 27 Pd   -0.01308    0.00189   -0.02109
 28 Pd   -0.07171    0.11466   -0.22556
 29 Pd   -0.05802    0.03258   -0.26507
 30 Pd   -0.04129    0.09852    0.05691
 31 Au   -0.18207   -0.04511    0.24672
 32 Au   -0.04673    0.05296   -0.02664
 33 Pd   -0.07027   -0.03313   -0.00214
 34 Pd    0.06497   -0.12598   -0.05482
 35 Au    0.21369   -0.11965   -0.13147
 36 Au    0.01364    0.01505    0.04884
 37 Au   -0.01529    0.02973   -0.16877
 38 Pd   -0.04391    0.07839    0.04884
 39 Pd   -0.07578   -0.00427   -0.03936
 40 Pd    0.04094   -0.04385   -0.01394
 41 Pd    0.14685   -0.01614    0.03842
 42 Pd    0.03279    0.02057    0.23297
 43 Au   -0.05020    0.07149    0.32035
 44 Pd    0.00696   -0.07938    0.00041
 45 Pd    0.07665    0.02887    0.00998
 46 Au   -0.01605    0.02585   -0.01425
 47 Pd   -0.01589    0.05899   -0.12586

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Au        
                   Pd              Pd              
              Pd    Au      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PPd            Au           
                 Pd             Au                 
           Pd            AAu             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Au              
              Pd      Pd     Au                    
        Pd             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.282023   -0.021745   10.041969    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085485    2.181753   10.014896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603635    4.016468   10.815887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812002    1.818327   10.817334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236474    3.683234   11.546625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451362    1.474276   11.579528    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972060    3.289096   12.426276    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138888    1.113393   12.442007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.735667    2.896914   13.280173    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.941240    0.726274   13.294155    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356245    2.554808   14.107479    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585871    0.383952   14.097509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070575    2.161038   14.945194    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279335    0.028852   14.923909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794914    1.810144   15.735528    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604452    4.017477   15.746358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487478    1.464722   16.532775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289867    3.643436   16.559500    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216862    1.094077   17.407610    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991607    3.270204   17.437958    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876481    0.740279   18.168193    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664427    2.949497   18.166943    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.549943    0.375162   19.034493    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376239    2.567761   19.021672    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889648    4.380014   10.014233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697168    6.605333   10.036408    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199316    8.431103   10.803277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372254    6.223214   10.812083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853081    8.098725   11.575811    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057280    5.890127   11.532546    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538338    7.719756   12.430343    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.766501    5.520051   12.414036    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284932    7.332490   13.273164    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484766    5.093489   13.266509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972818    6.999327   14.103624    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159844    4.746371   14.106479    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681549    6.620019   14.915500    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877592    4.371272   14.957752    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386166    6.234920   15.759041    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175428    8.442824   15.749364    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090010    5.882537   16.580229    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.850873    8.058701   16.558363    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768287    5.475733   17.456830    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590811    7.689545   17.491019    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466618    5.123620   18.181002    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301406    7.348045   18.177907    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189928    4.778607   19.017759    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966553    6.970896   18.956010    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:29:28  -139.538602  -1.96
iter:   2 03:30:39  -151.164115  -1.74  -2.06
iter:   3 03:31:55  -138.570094  -2.16  -1.73
iter:   4 03:33:06  -137.395159  -2.85  -2.24
iter:   5 03:34:18  -137.177036  -3.42  -2.58
iter:   6 03:35:33  -137.176014c -4.02  -2.83
iter:   7 03:36:49  -137.131992c -4.02  -2.84
iter:   8 03:38:03  -137.128340c -4.57  -3.07
iter:   9 03:39:17  -137.123723c -4.49  -3.17
iter:  10 03:40:30  -137.123817c -5.04  -3.30
iter:  11 03:41:44  -137.125304c -5.04  -3.42
iter:  12 03:42:58  -137.122564c -5.03  -3.31
iter:  13 03:44:11  -137.121985c -5.78  -3.65
iter:  14 03:45:26  -137.122089c -5.81  -3.72
iter:  15 03:46:40  -137.121551c -5.76  -3.78
iter:  16 03:47:55  -137.121585c -6.08  -4.05c
iter:  17 03:49:08  -137.121499c -6.48  -4.17c
iter:  18 03:50:22  -137.121750c -6.74  -4.22c
iter:  19 03:51:50  -137.121537c -6.87  -4.18c
iter:  20 03:53:03  -137.121581c -6.95  -4.29c
iter:  21 03:54:16  -137.121559c -7.19  -4.38c
iter:  22 03:55:29  -137.121565c -7.39  -4.46c
iter:  23 03:56:42  -137.121554c -7.56c -4.57c

Converged after 23 iterations.

Dipole moment: (-159.821178, 0.305307, -0.122695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.961083
Potential:      +34.931580
External:        +0.000000
XC:             +66.431648
Entropy (-ST):   -2.508382
Local:           -3.269507
--------------------------
Free energy:   -138.375745
Extrapolated:  -137.121554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42028    1.55119
  0   355     -0.39310    1.44960
  0   356     -0.37818    1.38812
  0   357     -0.35312    1.27690

  1   354     -0.34428    1.23557
  1   355     -0.33785    1.20501
  1   356     -0.32752    1.15506
  1   357     -0.28483    0.94291


Fermi level: -0.29626

No gap

Forces in eV/Ang:
  0 Pd    0.04975   -0.02732    0.00695
  1 Pd    0.04562   -0.05017    0.02559
  2 Pd   -0.08054    0.01420   -0.05559
  3 Pd   -0.05430    0.05850   -0.03655
  4 Pd    0.05130   -0.00277   -0.12763
  5 Pd    0.00612    0.00511   -0.14118
  6 Au   -0.03941    0.02259    0.02730
  7 Au    0.00915    0.08594    0.03580
  8 Pd   -0.07502    0.05712   -0.01208
  9 Pd   -0.06989    0.02400   -0.04068
 10 Pd    0.05788    0.02386   -0.05880
 11 Pd    0.03854   -0.05363   -0.05215
 12 Pd    0.02823    0.02981    0.00720
 13 Pd   -0.01928   -0.07069    0.10153
 14 Pd    0.01022    0.01770   -0.00464
 15 Pd   -0.01336    0.03864   -0.00965
 16 Pd    0.03626   -0.07533    0.09374
 17 Pd    0.07159   -0.01308    0.00672
 18 Pd   -0.05243    0.00243    0.10697
 19 Pd   -0.01763    0.02889    0.07380
 20 Pd    0.02746    0.00886    0.02756
 21 Pd    0.02388   -0.04469   -0.00506
 22 Au   -0.10857    0.10370    0.02195
 23 Au   -0.05462   -0.00826   -0.01077
 24 Pd    0.08017   -0.06680    0.00310
 25 Pd    0.03648   -0.02597    0.01231
 26 Pd   -0.03445    0.05093    0.01204
 27 Pd   -0.00324    0.02291    0.00938
 28 Pd   -0.00031   -0.02982   -0.10733
 29 Pd   -0.01845   -0.01040   -0.12648
 30 Pd   -0.04979    0.00147    0.11232
 31 Au   -0.07770    0.02531    0.06844
 32 Au   -0.01597   -0.03491   -0.01623
 33 Pd    0.00560    0.05717    0.01847
 34 Pd   -0.00127   -0.08502   -0.08064
 35 Au   -0.00059    0.02415   -0.09759
 36 Au    0.02426   -0.02194    0.13916
 37 Au    0.03772    0.01588    0.07710
 38 Pd    0.00321    0.01037   -0.02015
 39 Pd   -0.00454   -0.05943   -0.05841
 40 Pd    0.02281   -0.10302   -0.12568
 41 Pd    0.13085   -0.02806   -0.03483
 42 Pd    0.01189    0.01907    0.04072
 43 Au   -0.03516    0.02840    0.16658
 44 Pd    0.04923   -0.03292    0.02752
 45 Pd    0.01851   -0.01454    0.03872
 46 Au   -0.03707    0.02299    0.01406
 47 Pd   -0.01310    0.05862    0.01607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Au             Au        
                   Pd              Pd              
              Pd    Au      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PPd            Au           
                 Pd             Au                 
           Pd            AAu             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Au              
              Pd      Pd     Au                    
        Pd             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.289946   -0.031180   10.051698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094157    2.169415   10.020184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595229    4.014163   10.805566    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809055    1.823428   10.810388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234846    3.687101   11.506367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444382    1.477126   11.543521    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.965116    3.293750   12.430798    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132169    1.130263   12.446475    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731717    2.900643   13.278915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.938326    0.729839   13.291060    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361149    2.555551   14.098707    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592930    0.377997   14.089675    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073984    2.158324   14.949321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275765    0.023241   14.941073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797132    1.807727   15.734851    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605096    4.022379   15.746850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493617    1.450319   16.545349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303894    3.636490   16.564452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216040    1.093673   17.432754    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991566    3.268314   17.465478    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877169    0.743755   18.167675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663033    2.945531   18.160603    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.524524    0.393874   19.040855    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365801    2.567143   19.020499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906407    4.365686   10.015597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710572    6.604400   10.043515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.198745    8.439861   10.801729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369622    6.225536   10.811737    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848333    8.103243   11.544412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050099    5.893921   11.490160    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525810    7.726351   12.443311    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750630    5.526659   12.422200    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282221    7.329234   13.269452    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483819    5.094873   13.267289    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973973    6.990298   14.091755    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161496    4.744229   14.090872    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687941    6.621228   14.936745    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883804    4.369877   14.972113    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386115    6.239135   15.761156    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172521    8.436547   15.742261    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096617    5.869816   16.565845    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869848    8.053741   16.554719    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770672    5.475460   17.481967    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589058    7.694351   17.542247    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470730    5.115908   18.182851    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.309312    7.349830   18.181084    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186094    4.785054   19.020241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963083    6.982218   18.945825    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:58:28  -138.873314  -2.02
iter:   2 03:59:41  -138.945594  -2.17  -2.12
iter:   3 04:00:55  -139.356475  -2.59  -2.21
iter:   4 04:02:08  -137.217164  -3.20  -2.10
iter:   5 04:03:21  -137.203177  -4.03  -2.93
iter:   6 04:04:48  -137.190288c -4.08  -2.96
iter:   7 04:06:08  -137.186811c -4.48  -3.06
iter:   8 04:07:26  -137.182013c -4.64  -3.17
iter:   9 04:08:50  -137.180146c -4.92  -3.30
iter:  10 04:10:02  -137.191925c -4.99  -3.43
iter:  11 04:11:14  -137.179221c -5.06  -3.20
iter:  12 04:12:26  -137.179099c -5.69  -3.63
iter:  13 04:13:37  -137.178969c -5.75  -3.76
iter:  14 04:14:49  -137.178927c -5.84  -3.91
iter:  15 04:16:02  -137.178973c -6.07  -4.05c
iter:  16 04:17:20  -137.178760c -6.47  -4.14c
iter:  17 04:18:32  -137.178862c -6.70  -4.22c
iter:  18 04:19:44  -137.178670c -6.87  -4.24c
iter:  19 04:20:55  -137.178728c -7.04  -4.27c
iter:  20 04:22:07  -137.178733c -7.09  -4.43c
iter:  21 04:23:18  -137.178769c -7.37  -4.57c
iter:  22 04:24:43  -137.178772c -7.54c -4.61c

Converged after 22 iterations.

Dipole moment: (-158.645729, 1.286000, -0.118643) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.683689
Potential:      +37.947819
External:        +0.000000
XC:             +67.063527
Entropy (-ST):   -2.495907
Local:           -3.258475
--------------------------
Free energy:   -138.426726
Extrapolated:  -137.178772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42715    1.54598
  0   355     -0.40004    1.44390
  0   356     -0.38507    1.38182
  0   357     -0.36008    1.27037

  1   354     -0.35262    1.23546
  1   355     -0.34504    1.19936
  1   356     -0.33509    1.15113
  1   357     -0.29080    0.93098


Fermi level: -0.30463

No gap

Forces in eV/Ang:
  0 Pd    0.03817    0.00153   -0.00432
  1 Pd    0.02976   -0.00454   -0.01837
  2 Pd   -0.04356    0.05837    0.00792
  3 Pd   -0.05495    0.03359   -0.01082
  4 Pd    0.03065   -0.00281   -0.04427
  5 Pd    0.03609   -0.00085   -0.03887
  6 Au    0.00139    0.03967   -0.00824
  7 Au   -0.01752   -0.04074    0.04936
  8 Pd   -0.02805    0.02731   -0.02400
  9 Pd   -0.03117   -0.01812   -0.03703
 10 Pd   -0.01609    0.01858   -0.00588
 11 Pd   -0.02370    0.01656   -0.05146
 12 Pd    0.01374    0.03260    0.05455
 13 Pd    0.02247   -0.01897    0.06310
 14 Pd    0.02672   -0.01299   -0.01586
 15 Pd    0.05512   -0.03543   -0.00173
 16 Pd    0.02292    0.01708   -0.01584
 17 Pd    0.00495    0.00643   -0.05734
 18 Pd   -0.01765   -0.01086    0.03264
 19 Pd   -0.01027    0.03689   -0.00176
 20 Pd   -0.01127   -0.01488   -0.01535
 21 Pd    0.01900    0.00951    0.00376
 22 Au   -0.05144    0.04692    0.06733
 23 Au   -0.01660    0.00830    0.02686
 24 Pd    0.02498   -0.01774   -0.00187
 25 Pd   -0.01225   -0.04222    0.01601
 26 Pd   -0.04450    0.01479    0.02972
 27 Pd   -0.00847    0.01241    0.01644
 28 Pd    0.01182   -0.04415   -0.03110
 29 Pd    0.01778   -0.02761   -0.05080
 30 Pd    0.00615   -0.01064    0.08023
 31 Au    0.00432    0.01555    0.02010
 32 Au   -0.01772    0.01754   -0.03731
 33 Pd   -0.02322    0.04028   -0.02431
 34 Pd   -0.00568   -0.00802   -0.06960
 35 Au   -0.03402    0.02593   -0.06342
 36 Au   -0.00232   -0.05252    0.08960
 37 Au    0.01115   -0.00365    0.05674
 38 Pd    0.02391   -0.03166    0.02244
 39 Pd    0.05501   -0.03968   -0.00131
 40 Pd   -0.00436   -0.03052   -0.04628
 41 Pd    0.00882   -0.01425   -0.03780
 42 Pd    0.01155    0.00941   -0.00451
 43 Au    0.00345   -0.02689    0.08698
 44 Pd    0.04073    0.01363    0.01125
 45 Pd   -0.00799   -0.03288    0.00299
 46 Au   -0.02219    0.02295    0.00782
 47 Pd   -0.01592    0.01835    0.02555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PAu             Au        
                   Pd              Pd              
              Pd    Au      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PPd            Au           
                 Pd             Au                 
           Pd            AAu             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Au              
              Pd      Pd     Au                    
        Pd             Pd             Pd           
                 Pd     Au       Pd                
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.297951   -0.035834   10.056873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101516    2.163049   10.018981    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587976    4.019792   10.802557    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802571    1.828167   10.805937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235528    3.689427   11.480367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444530    1.478664   11.521478    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962684    3.302359   12.433681    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124984    1.131089   12.455433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728291    2.904845   13.275308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934885    0.728764   13.285727    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359655    2.557195   14.094542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592672    0.378781   14.079981    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076774    2.159969   14.958282    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277579    0.020237   14.955887    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801936    1.803246   15.732412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613803    4.019122   15.747310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499045    1.446446   16.547389    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310332    3.633453   16.560156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215345    1.091856   17.448671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990563    3.270743   17.480068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874760    0.743597   18.163984    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663804    2.946308   18.157390    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506198    0.407606   19.052896    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359334    2.568389   19.023670    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.916811    4.357240   10.015276    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716005    6.599475   10.048824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193886    8.445093   10.804380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366963    6.227673   10.813299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846692    8.101800   11.524772    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048855    5.892808   11.462048    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521418    7.729404   12.457933    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743815    5.531009   12.429335    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278363    7.331926   13.262461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479021    5.098735   13.263466    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974519    6.986343   14.077995    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159776    4.744544   14.075840    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.690269    6.615420   14.956069    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.887114    4.368255   14.983220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388922    6.237307   15.766850    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178197    8.429796   15.740142    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099113    5.862202   16.556292    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877724    8.049954   16.549125    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773490    5.476098   17.495858    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589496    7.692726   17.579327    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476888    5.114144   18.184363    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312544    7.346991   18.181785    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182153    4.791205   19.022001    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959270    6.989280   18.941945    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:26  -137.968465  -2.41
iter:   2 04:27:37  -140.885654  -2.34  -2.30
iter:   3 04:28:49  -137.976463  -2.63  -2.03
iter:   4 04:30:00  -137.227198  -3.49  -2.34
iter:   5 04:31:11  -137.208239  -4.10  -3.03
iter:   6 04:32:22  -137.202574c -4.64  -3.15
iter:   7 04:33:33  -137.200325c -4.77  -3.31
iter:   8 04:34:53  -137.199404c -5.00  -3.45
iter:   9 04:36:05  -137.198909c -5.38  -3.58
iter:  10 04:37:17  -137.201062c -5.44  -3.67
iter:  11 04:38:29  -137.198778c -5.78  -3.61
iter:  12 04:39:41  -137.198715c -6.13  -3.85
iter:  13 04:40:52  -137.198759c -6.08  -3.99
iter:  14 04:42:04  -137.198511c -6.40  -4.14c
iter:  15 04:43:16  -137.198598c -6.63  -4.24c
iter:  16 04:44:28  -137.198536c -6.80  -4.30c
iter:  17 04:45:39  -137.198354c -6.86  -4.38c
iter:  18 04:47:05  -137.198445c -7.16  -4.20c
iter:  19 04:48:33  -137.198425c -7.48c -4.57c

Converged after 19 iterations.

Dipole moment: (-158.234160, 1.511257, -0.115469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.076765
Potential:      +39.901394
External:        +0.000000
XC:             +67.487587
Entropy (-ST):   -2.489319
Local:           -3.265983
--------------------------
Free energy:   -138.443085
Extrapolated:  -137.198425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43135    1.53926
  0   355     -0.40499    1.43926
  0   356     -0.39097    1.38101
  0   357     -0.36532    1.26640

  1   354     -0.35962    1.23970
  1   355     -0.35074    1.19744
  1   356     -0.34061    1.14832
  1   357     -0.29519    0.92250


Fermi level: -0.31072

No gap

Forces in eV/Ang:
  0 Pd    0.00761    0.00949   -0.00988
  1 Pd   -0.00122    0.01785    0.00158
  2 Pd    0.00144    0.03120    0.02375
  3 Pd   -0.01405   -0.00332    0.01272
  4 Pd    0.02204   -0.02557    0.00831
  5 Pd    0.02181    0.00064    0.01010
  6 Au   -0.01396   -0.02578   -0.02554
  7 Au    0.00773    0.01362    0.01965
  8 Pd   -0.00913   -0.00038   -0.02339
  9 Pd   -0.01447    0.00443   -0.01972
 10 Pd   -0.01884    0.00994   -0.01542
 11 Pd   -0.01845    0.00803   -0.02817
 12 Pd    0.01308    0.00804    0.03077
 13 Pd    0.01739   -0.01690    0.05149
 14 Pd    0.01496   -0.00134   -0.01557
 15 Pd    0.02651   -0.03650   -0.00465
 16 Pd    0.00315    0.00207   -0.00992
 17 Pd   -0.00916    0.01044   -0.03500
 18 Pd   -0.00769   -0.01088   -0.00822
 19 Pd    0.00195    0.02099   -0.03102
 20 Pd   -0.01844   -0.00988   -0.02710
 21 Pd    0.00556    0.02733   -0.00342
 22 Au   -0.00822    0.00203    0.03029
 23 Au    0.00734    0.01531    0.01198
 24 Pd   -0.01426    0.01952   -0.01588
 25 Pd   -0.02771   -0.01544    0.00994
 26 Pd   -0.01873   -0.01370    0.00994
 27 Pd    0.00141    0.00296   -0.00132
 28 Pd    0.01961   -0.02315   -0.00156
 29 Pd    0.02109   -0.01656   -0.01133
 30 Pd   -0.00619   -0.02257    0.02889
 31 Au    0.03175    0.01535   -0.00545
 32 Au    0.00748   -0.01465    0.01654
 33 Pd   -0.00294    0.02048   -0.00760
 34 Pd   -0.01438    0.01709   -0.03314
 35 Au   -0.04861    0.03708   -0.03137
 36 Au    0.00433   -0.01468    0.03769
 37 Au    0.00667   -0.01873    0.02816
 38 Pd    0.02208   -0.02046   -0.00879
 39 Pd    0.03748   -0.01401   -0.00230
 40 Pd   -0.00385    0.00721   -0.00660
 41 Pd   -0.01592    0.00573    0.00274
 42 Pd    0.00368    0.00265   -0.01921
 43 Au   -0.02349    0.00311    0.02474
 44 Pd    0.01517    0.00948    0.00847
 45 Pd   -0.00933   -0.01392   -0.00513
 46 Au   -0.00622    0.00552   -0.00584
 47 Pd   -0.00511   -0.00044    0.01410

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PAu             Au        
                    Pd             Pd              
              Pd    Au      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PPd            Au           
                 Pd             Au                 
           Pd            AAu             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Au              
              Pd      Pd     Au                    
        Pd             Pd             Pd           
                 Pd     Au       Pd                
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.300330   -0.035957   10.056908    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102666    2.163527   10.018648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587164    4.023897   10.804429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800334    1.828209   10.806359    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237961    3.686956   11.475424    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446631    1.479190   11.517501    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960243    3.301528   12.433095    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124468    1.133598   12.459984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726241    2.906008   13.271870    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932232    0.729581   13.282406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357569    2.558380   14.091248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591014    0.379432   14.074852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078930    2.161095   14.962786    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279823    0.017497   14.964959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804660    1.802025   15.730122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.618310    4.014703   15.746807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500487    1.444940   16.547526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310940    3.633803   16.556267    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214264    1.090292   17.451471    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990419    3.273321   17.480456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872140    0.742661   18.160092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664534    2.949549   18.156176    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.501285    0.410769   19.058314    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.358773    2.570500   19.025259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.917353    4.357757   10.012729    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.714367    6.597194   10.050505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191060    8.444533   10.805869    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366650    6.228418   10.813243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848346    8.099492   11.519870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050847    5.890769   11.454422    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519683    7.727796   12.464362    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.745207    5.533183   12.431852    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278301    7.330912   13.263208    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477378    5.101742   13.261964    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973336    6.986696   14.071273    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155224    4.748300   14.068523    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691249    6.612747   14.964198    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.888343    4.366007   14.987054    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391733    6.235103   15.766950    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183112    8.426904   15.739143    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099324    5.861439   16.553726    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878277    8.049933   16.548857    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774646    5.476752   17.497264    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586182    7.693449   17.590428    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479854    5.114415   18.185700    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312450    7.344997   18.181412    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180592    4.793017   19.021442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957934    6.990802   18.942269    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:50:25  -137.252050  -3.33
iter:   2 04:51:38  -137.804639  -3.42  -2.92
iter:   3 04:52:51  -137.220190  -3.73  -2.36
iter:   4 04:54:03  -137.204042  -4.70  -3.15
iter:   5 04:55:16  -137.203677c -5.36  -3.60
iter:   6 04:56:29  -137.202603c -5.43  -3.64
iter:   7 04:57:41  -137.202412c -5.69  -3.84
iter:   8 04:58:54  -137.202714c -6.13  -3.97
iter:   9 05:00:06  -137.202353c -6.32  -4.03c
iter:  10 05:01:19  -137.202560c -6.42  -4.00
iter:  11 05:02:33  -137.202553c -6.63  -4.27c
iter:  12 05:03:45  -137.202488c -6.93  -4.37c
iter:  13 05:04:58  -137.202512c -7.13  -4.47c
iter:  14 05:06:10  -137.202443c -7.21  -4.60c
iter:  15 05:07:23  -137.202392c -7.47c -4.75c

Converged after 15 iterations.

Dipole moment: (-158.235617, 1.611947, -0.116185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.842857
Potential:      +40.553451
External:        +0.000000
XC:             +67.596959
Entropy (-ST):   -2.488480
Local:           -3.265705
--------------------------
Free energy:   -138.446633
Extrapolated:  -137.202392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43254    1.53807
  0   355     -0.40627    1.43824
  0   356     -0.39216    1.37955
  0   357     -0.36683    1.26627

  1   354     -0.36142    1.24099
  1   355     -0.35246    1.19836
  1   356     -0.34208    1.14800
  1   357     -0.29627    0.92024


Fermi level: -0.31226

No gap

Forces in eV/Ang:
  0 Pd   -0.00782    0.00844    0.00887
  1 Pd   -0.00686    0.01016   -0.00462
  2 Pd    0.00829    0.00506    0.01210
  3 Pd    0.00529   -0.00445    0.00342
  4 Pd   -0.00347   -0.00422    0.00815
  5 Pd    0.00676   -0.00223    0.01266
  6 Au    0.00974    0.00599   -0.01167
  7 Au   -0.00603   -0.02262    0.01110
  8 Pd   -0.00196   -0.00081   -0.01075
  9 Pd   -0.00043   -0.00171   -0.00144
 10 Pd   -0.00982   -0.00585    0.00067
 11 Pd   -0.00286   -0.00337    0.00013
 12 Pd   -0.00316    0.00104    0.01393
 13 Pd    0.00599   -0.00375    0.01615
 14 Pd    0.01321   -0.00314   -0.01036
 15 Pd    0.00825   -0.01582   -0.00889
 16 Pd   -0.00455    0.00126   -0.00047
 17 Pd   -0.00559    0.00104   -0.01506
 18 Pd   -0.00527   -0.00070   -0.00847
 19 Pd    0.00079    0.00407   -0.01749
 20 Pd   -0.00135    0.00504   -0.01237
 21 Pd    0.00215    0.00441    0.00291
 22 Au   -0.00374    0.00779    0.01441
 23 Au    0.00914    0.00446    0.00255
 24 Pd   -0.01208    0.01662    0.00019
 25 Pd   -0.01483    0.00207    0.00386
 26 Pd   -0.00309   -0.01247    0.00238
 27 Pd    0.00416   -0.00399   -0.00279
 28 Pd    0.00631   -0.00293    0.00212
 29 Pd    0.01432   -0.00801   -0.00140
 30 Pd    0.01355    0.00363    0.00363
 31 Au    0.00363   -0.01371   -0.00406
 32 Au   -0.00435    0.01320    0.00583
 33 Pd   -0.00663    0.00107    0.00203
 34 Pd    0.00943    0.01118   -0.00381
 35 Au   -0.00272   -0.00439   -0.00416
 36 Au   -0.00220    0.00405    0.01452
 37 Au   -0.00560   -0.00235   -0.00845
 38 Pd    0.00101   -0.00787    0.00522
 39 Pd    0.01407    0.00160   -0.00641
 40 Pd    0.00286    0.00840   -0.00283
 41 Pd   -0.01155    0.00880    0.00378
 42 Pd    0.00059    0.00228   -0.00960
 43 Au   -0.01055   -0.00021    0.00964
 44 Pd   -0.00219    0.01322    0.00059
 45 Pd   -0.01585   -0.00136   -0.00709
 46 Au    0.00648   -0.00562   -0.00295
 47 Pd    0.00052   -0.00517    0.00795

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.733    37.732   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.853   132.853   1.3% ||
Hamiltonian:                                24.875     0.113   0.0% |
 Atomic:                                     9.085     7.727   0.1% |
  XC Correction:                             1.358     1.358   0.0% |
 Calculate atomic Hamiltonians:             10.408    10.408   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.200     5.200   0.0% |
LCAO initialization:                       112.317     0.378   0.0% |
 LCAO eigensolver:                           6.537     0.003   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.115     0.115   0.0% |
  Orbital Layouts:                           0.433     0.433   0.0% |
  Potential matrix:                          5.850     5.850   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             103.991   103.991   1.0% |
 Set positions (LCAO WFS):                   1.412     0.314   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.768     0.768   0.0% |
  ST tci:                                    0.261     0.261   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.858     0.858   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10199.066   357.364   3.4% ||
 Davidson:                                8515.100  1568.908  14.9% |-----|
  Apply H:                                 885.675   869.000   8.2% |--|
   HMM T:                                   16.675    16.675   0.2% |
  Subspace diag:                          1473.498     0.039   0.0% |
   calc_h_matrix:                         1109.751   225.970   2.1% ||
    Apply H:                               883.781   866.138   8.2% |--|
     HMM T:                                 17.643    17.643   0.2% |
   diagonalize:                             30.916    30.916   0.3% |
   rotate_psi:                             332.793   332.793   3.2% ||
  calc. matrices:                         3138.440  1375.890  13.0% |----|
   Apply H:                               1762.550  1728.987  16.4% |------|
    HMM T:                                  33.563    33.563   0.3% |
  diagonalize:                             800.420   800.420   7.6% |--|
  rotate_psi:                              648.158   648.158   6.1% |-|
 Density:                                  844.142     0.008   0.0% |
  Atomic density matrices:                   3.262     3.262   0.0% |
  Mix:                                     302.398   302.398   2.9% ||
  Multipole moments:                         0.139     0.139   0.0% |
  Pseudo density:                          538.334   538.327   5.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              450.572     2.567   0.0% |
  Atomic:                                   98.637    70.464   0.7% |
   XC Correction:                           28.173    28.173   0.3% |
  Calculate atomic Hamiltonians:           233.768   233.768   2.2% ||
  Communicate:                               1.607     1.607   0.0% |
  Poisson:                                   1.274     1.274   0.0% |
  XC 3D grid:                              112.718   112.718   1.1% |
 Orthonormalize:                            31.888     0.004   0.0% |
  calc_s_matrix:                             5.072     5.072   0.0% |
  inverse-cholesky:                          1.058     1.058   0.0% |
  projections:                              18.093    18.093   0.2% |
  rotate_psi_s:                              7.662     7.662   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.842    47.842   0.5% |
-------------------------------------------------------------------
Total:                                             10555.585 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 05:07:44 2023
