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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 21:10:37 2023
Arch:   x86_64
Pid:    52756
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: -10243855.690308

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: 224.53 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Au     Pd                   
        Pd             Pd             Pd          
                AAu            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                APd    Pd       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 Au     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 Au     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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     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 Au    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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Pd    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 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 21:14:10  -173.194008
iter:   2 21:15:23  -162.346289  -1.31  -1.20
iter:   3 21:16:37  -171.895241  -1.47  -1.27
iter:   4 21:17:50  -157.341528  -1.28  -1.24
iter:   5 21:19:04  -147.789975  -0.66  -1.33
iter:   6 21:20:17  -140.458265  -1.68  -1.69
iter:   7 21:21:29  -136.049653  -1.97  -1.79
iter:   8 21:22:43  -135.758055  -2.26  -1.84
iter:   9 21:23:57  -136.269690  -2.26  -1.91
iter:  10 21:25:11  -134.117939  -2.43  -1.91
iter:  11 21:26:25  -133.959449  -2.83  -2.10
iter:  12 21:27:39  -133.916962c -2.96  -2.17
iter:  13 21:28:52  -133.808174c -3.41  -2.23
iter:  14 21:30:06  -133.723697c -3.12  -2.31
iter:  15 21:31:21  -134.267778  -3.17  -2.45
iter:  16 21:32:35  -133.662614  -3.40  -2.30
iter:  17 21:33:49  -133.629962  -3.77  -2.66
iter:  18 21:35:03  -133.618233c -4.16  -2.82
iter:  19 21:36:17  -133.616150c -4.04  -2.92
iter:  20 21:37:31  -133.611981c -4.54  -3.00
iter:  21 21:38:46  -133.613831c -4.65  -3.08
iter:  22 21:40:01  -133.622967c -4.86  -3.12
iter:  23 21:41:16  -133.609946c -4.96  -2.99
iter:  24 21:42:31  -133.609600c -5.08  -3.26
iter:  25 21:43:45  -133.609479c -5.52  -3.41
iter:  26 21:45:00  -133.609724c -5.39  -3.53
iter:  27 21:46:15  -133.609255c -5.78  -3.65
iter:  28 21:47:30  -133.609503c -5.80  -3.85
iter:  29 21:48:46  -133.609519c -6.26  -3.96
iter:  30 21:50:01  -133.609251c -6.76  -3.99
iter:  31 21:51:16  -133.608963c -6.27  -4.16c
iter:  32 21:52:32  -133.608901c -6.92  -4.38c
iter:  33 21:53:47  -133.608872c -7.39  -4.41c
iter:  34 21:55:02  -133.608840c -7.42c -4.54c

Converged after 34 iterations.

Dipole moment: (-157.209756, -0.133795, 0.058876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -220.455137
Potential:      +24.610816
External:        +0.000000
XC:             +66.905970
Entropy (-ST):   -2.585498
Local:           -3.377741
--------------------------
Free energy:   -134.901590
Extrapolated:  -133.608840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46233    1.49374
  0   350     -0.45081    1.44896
  0   351     -0.42836    1.35500
  0   352     -0.41060    1.27506

  1   349     -0.40076    1.22902
  1   350     -0.38333    1.14495
  1   351     -0.36350    1.04681
  1   352     -0.35610    1.00982


Fermi level: -0.35413

No gap

Forces in eV/Ang:
  0 Pd    0.08545   -0.02822    0.41644
  1 Pd    0.18347   -0.11790    0.38671
  2 Au   -0.03327   -0.28339   -0.40140
  3 Pd   -0.12997   -0.06265    0.11601
  4 Au    0.14914   -0.00193   -0.58293
  5 Pd   -0.09103   -0.18071   -0.20686
  6 Pd    0.11485    0.05482   -0.15382
  7 Pd    0.01500   -0.10293   -0.35023
  8 Pd   -0.08864   -0.19586    0.01954
  9 Pd    0.22430   -0.06016   -0.25226
 10 Pd   -0.12810    0.02068   -0.16955
 11 Pd   -0.20809   -0.04084   -0.10978
 12 Au    0.09987    0.42244   -0.05997
 13 Au   -0.33281   -0.06286   -0.32761
 14 Pd   -0.01672    0.04265   -0.06915
 15 Au   -0.25014    0.06380   -0.05150
 16 Au    0.08686    0.00857    0.13220
 17 Pd    0.34858    0.13862    0.46020
 18 Pd    0.13375    0.12476    0.61215
 19 Pd    0.10405    0.02909    0.14973
 20 Pd   -0.13038    0.03820    0.02283
 21 Pd   -0.19401    0.19636    0.07644
 22 Au   -0.12074   -0.09468    0.19996
 23 Pd   -0.13384    0.01964   -0.37882
 24 Pd   -0.06567   -0.08304    0.36619
 25 Au   -0.04082    0.16987   -0.09172
 26 Pd   -0.03834    0.04306    0.16603
 27 Pd    0.17170    0.22891    0.06441
 28 Pd   -0.13772    0.11189   -0.16337
 29 Pd    0.04020    0.13533   -0.18623
 30 Pd   -0.04973    0.12960   -0.05388
 31 Pd   -0.28614    0.04295    0.19895
 32 Pd    0.15560   -0.11115   -0.38956
 33 Pd    0.01754    0.10914   -0.00520
 34 Pd    0.14524   -0.04343   -0.09541
 35 Pd    0.15329    0.11437    0.07680
 36 Pd   -0.33742    0.03415   -0.19033
 37 Pd   -0.09480    0.16828   -0.10047
 38 Au    0.09198   -0.23904    0.16960
 39 Au    0.42797   -0.05585    0.16866
 40 Pd    0.19452   -0.26792    0.37561
 41 Pd   -0.00657   -0.34670   -0.03094
 42 Pd   -0.17489    0.01487    0.26768
 43 Pd    0.06096   -0.25443    0.50592
 44 Pd    0.03396    0.01719   -0.01600
 45 Pd    0.03666   -0.04527    0.00652
 46 Pd    0.01954    0.19548   -0.52984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289431   -0.002822   10.041644    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094420    2.186855   10.038671    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584780    4.002511   10.779247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779924    1.825939   10.830988    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295800    3.664215   11.580481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476597    1.447693   11.618087    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.985151    3.303449   12.442778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179979    1.089030   12.423136    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681649    2.911941   13.279501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917757    0.726865   13.252320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370483    2.567154   14.079979    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567298    0.362357   14.085955    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.086059    2.240889   14.910323    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247605   -0.006286   14.883559    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791248    1.836469   15.728791    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.563093    4.037229   15.730557    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494386    1.466620   16.568313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315744    3.678271   16.601113    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191854    1.111798   17.435694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984070    3.300876   17.389453    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882290    0.736702   18.196149    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671113    2.951163   18.201511    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576033    0.356973   19.033248    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369908    2.567050   18.975371    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864692    4.388986   10.036619    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662362    6.612922    9.990828    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174645    8.432445   10.835990    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400463    6.252385   10.825828    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857486    8.072888   11.622436    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080092    5.876586   11.620150    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559064    7.708217   12.452771    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740237    5.500907   12.478055    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296446    7.317701   13.238591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487454    5.141086   13.277026    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988190    6.958032   14.087393    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193808    4.775168   14.104613    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632703    6.599350   14.897286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861778    4.414118   14.906273    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392490    6.205590   15.752666    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.221276    8.422555   15.752573    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095524    5.836262   16.592654    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870601    8.027028   16.551999    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751362    5.498099   17.401247    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570133    7.669814   17.425072    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489096    5.131891   18.192266    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284551    7.324290   18.194519    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975619    6.981924   18.960269    ( 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 21:56:56  -142.897958  -1.34
iter:   2 21:58:14  -178.249056  -1.17  -1.79
iter:   3 21:59:33  -138.327640  -1.68  -1.44
iter:   4 22:00:51  -135.048795  -2.24  -2.00
iter:   5 22:02:11  -134.369300  -2.77  -2.26
iter:   6 22:03:30  -134.188017  -3.29  -2.39
iter:   7 22:04:48  -134.021069c -3.12  -2.49
iter:   8 22:06:07  -133.980056c -4.03  -2.66
iter:   9 22:07:26  -133.956072c -3.64  -2.77
iter:  10 22:08:45  -133.953917c -4.15  -2.94
iter:  11 22:10:04  -133.951233c -4.51  -3.01
iter:  12 22:11:23  -133.947451c -4.57  -3.11
iter:  13 22:12:43  -133.949684c -4.80  -3.28
iter:  14 22:14:02  -133.946925c -5.24  -3.29
iter:  15 22:15:21  -133.946805c -5.25  -3.49
iter:  16 22:16:40  -133.945970c -5.17  -3.62
iter:  17 22:17:59  -133.945900c -5.71  -3.75
iter:  18 22:19:17  -133.945735c -6.08  -3.78
iter:  19 22:20:34  -133.945726c -6.22  -3.88
iter:  20 22:21:52  -133.945723c -6.15  -3.88
iter:  21 22:23:10  -133.945586c -6.74  -4.04c
iter:  22 22:24:29  -133.945619c -6.90  -4.13c
iter:  23 22:25:47  -133.945643c -6.63  -4.16c
iter:  24 22:27:06  -133.945665c -6.84  -4.26c
iter:  25 22:28:25  -133.945704c -7.12  -4.43c
iter:  26 22:29:42  -133.945665c -7.04  -4.46c
iter:  27 22:30:59  -133.945684c -7.44c -4.55c

Converged after 27 iterations.

Dipole moment: (-158.119837, -0.133166, 0.047099) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -227.219581
Potential:      +30.143595
External:        +0.000000
XC:             +67.829588
Entropy (-ST):   -2.583450
Local:           -3.407562
--------------------------
Free energy:   -135.237409
Extrapolated:  -133.945684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47349    1.49182
  0   350     -0.45817    1.43159
  0   351     -0.43657    1.33978
  0   352     -0.41758    1.25324

  1   349     -0.41096    1.22203
  1   350     -0.39520    1.14596
  1   351     -0.37495    1.04573
  1   352     -0.36425    0.99224


Fermi level: -0.36580

No gap

Forces in eV/Ang:
  0 Pd    0.04239   -0.02168    0.12970
  1 Pd    0.16479   -0.10511    0.08727
  2 Au    0.01149   -0.02694   -0.14394
  3 Pd   -0.01140   -0.05407   -0.01661
  4 Au   -0.02661    0.07847   -0.26794
  5 Pd   -0.07485   -0.03703   -0.14544
  6 Pd   -0.03153    0.03370    0.04854
  7 Pd    0.02027    0.06745    0.09243
  8 Pd    0.01173    0.00909   -0.06358
  9 Pd   -0.05670   -0.03778    0.02983
 10 Pd    0.00432    0.09868   -0.10227
 11 Pd   -0.12510    0.01911    0.00486
 12 Au   -0.08617   -0.13987   -0.01759
 13 Au    0.17609   -0.03096    0.10136
 14 Pd    0.02663    0.00086    0.01102
 15 Au   -0.04991    0.01854    0.00044
 16 Au    0.03431   -0.07641   -0.02242
 17 Pd    0.14127    0.02348    0.20752
 18 Pd    0.09940   -0.04088    0.15185
 19 Pd    0.11870   -0.03144    0.14167
 20 Pd   -0.00981    0.10131    0.05280
 21 Pd   -0.10399    0.05890    0.04743
 22 Au   -0.09995    0.01607    0.05903
 23 Pd   -0.15295    0.04197   -0.13216
 24 Pd   -0.01504   -0.00114    0.19184
 25 Au   -0.02398    0.01357    0.04931
 26 Pd    0.05997   -0.00558   -0.03802
 27 Pd   -0.00535    0.00508   -0.02156
 28 Pd   -0.03430    0.00942   -0.19801
 29 Pd    0.02118    0.05466   -0.16072
 30 Pd   -0.12571   -0.05016   -0.05168
 31 Pd    0.02526    0.00909   -0.06096
 32 Pd    0.07561   -0.00113    0.09129
 33 Pd   -0.00706   -0.01633   -0.12648
 34 Pd   -0.08483    0.01328   -0.04526
 35 Pd   -0.01797    0.08034   -0.07647
 36 Pd   -0.01050    0.00891    0.01671
 37 Pd   -0.01293    0.08354    0.01035
 38 Au    0.03312    0.10582   -0.05028
 39 Au   -0.14293    0.01258   -0.13443
 40 Pd    0.02253   -0.17919    0.16518
 41 Pd    0.18531   -0.04516   -0.03845
 42 Pd    0.02466   -0.04953    0.17881
 43 Pd    0.05091   -0.08221    0.21641
 44 Pd   -0.01847   -0.04122    0.03585
 45 Pd    0.00511   -0.02569    0.01559
 46 Pd   -0.02645    0.13624   -0.21602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296680   -0.006165   10.067467    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119101    2.171091   10.058551    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585418    3.992516   10.752018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775458    1.817783   10.831664    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.296020    3.673867   11.533656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465206    1.438867   11.595247    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983955    3.308903   12.445160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182837    1.094945   12.426324    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681015    2.908458   13.272103    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916025    0.720781   13.250074    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368005    2.579836   14.063352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.546943    0.363759   14.083974    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077758    2.233537   14.906738    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261541   -0.011591   14.888381    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794147    1.837578   15.728526    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.551042    4.041020   15.729400    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500669    1.457377   16.568651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341401    3.684432   16.637584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207285    1.109679   17.468858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001187    3.297675   17.410484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878011    0.750121   18.203212    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653698    2.963061   18.209170    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.560840    0.356732   19.045247    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347858    2.572699   18.950129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861289    4.386892   10.068941    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658438    6.618594    9.994764    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181155    8.432768   10.835195    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403839    6.258396   10.824678    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850009    8.076683   11.594121    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083655    5.886524   11.595907    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542358    7.705066   12.445117    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736630    5.503041   12.475200    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309451    7.314947   13.240712    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486994    5.141634   13.261273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981121    6.958653   14.079555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195192    4.787786   14.096969    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.623469    6.601254   14.894875    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857951    4.428400   14.905190    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.398747    6.213047   15.750441    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.213677    8.422796   15.739925    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102883    5.807814   16.621902    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893349    8.013293   16.546519    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750297    5.492327   17.429642    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577858    7.653670   17.463716    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487613    5.127201   18.196320    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286045    7.320051   18.196599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972810    7.003360   18.921110    ( 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 22:32:49  -137.467683  -1.78
iter:   2 22:34:05  -154.183980  -1.58  -1.98
iter:   3 22:35:21  -135.888035  -2.05  -1.64
iter:   4 22:36:36  -134.447831  -2.69  -2.19
iter:   5 22:37:52  -134.124270  -3.21  -2.48
iter:   6 22:39:07  -134.123991c -3.75  -2.72
iter:   7 22:40:22  -134.064483c -4.01  -2.76
iter:   8 22:41:38  -134.056479c -4.35  -2.98
iter:   9 22:42:54  -134.052310c -4.27  -3.09
iter:  10 22:44:09  -134.052029c -4.94  -3.24
iter:  11 22:45:25  -134.052537c -5.04  -3.32
iter:  12 22:46:41  -134.052542c -4.85  -3.31
iter:  13 22:47:56  -134.049793c -5.37  -3.40
iter:  14 22:49:11  -134.049978c -5.66  -3.58
iter:  15 22:50:28  -134.049581c -5.82  -3.66
iter:  16 22:51:45  -134.049407c -5.60  -3.79
iter:  17 22:53:02  -134.049204c -6.18  -4.02c
iter:  18 22:54:18  -134.049268c -6.46  -4.01c
iter:  19 22:55:34  -134.049154c -6.55  -4.16c
iter:  20 22:56:50  -134.049231c -6.89  -4.14c
iter:  21 22:58:07  -134.049186c -7.05  -4.32c
iter:  22 22:59:24  -134.049222c -7.06  -4.40c
iter:  23 23:00:41  -134.049232c -7.16  -4.52c
iter:  24 23:01:57  -134.049308c -7.50c -4.60c

Converged after 24 iterations.

Dipole moment: (-157.159415, 0.089700, 0.038183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.339517
Potential:      +32.611020
External:        +0.000000
XC:             +68.352231
Entropy (-ST):   -2.569525
Local:           -3.388279
--------------------------
Free energy:   -135.334070
Extrapolated:  -134.049308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47815    1.47194
  0   350     -0.46284    1.41034
  0   351     -0.44356    1.32710
  0   352     -0.42183    1.22693

  1   349     -0.41882    1.21260
  1   350     -0.40274    1.13470
  1   351     -0.38361    1.03982
  1   352     -0.37268    0.98521


Fermi level: -0.37564

No gap

Forces in eV/Ang:
  0 Pd    0.03950   -0.00781    0.03020
  1 Pd    0.09035   -0.06955   -0.00186
  2 Au    0.00937    0.01750   -0.07426
  3 Pd    0.04592   -0.00925   -0.01460
  4 Au   -0.01238    0.01584   -0.12940
  5 Pd   -0.02092    0.01708   -0.05779
  6 Pd   -0.07597    0.01927    0.13698
  7 Pd   -0.05171    0.04733    0.12273
  8 Pd    0.00459    0.05561   -0.06561
  9 Pd   -0.05989    0.02207    0.01778
 10 Pd    0.01647    0.03665   -0.03264
 11 Pd    0.06159    0.01073   -0.01449
 12 Au   -0.04135    0.02140    0.08218
 13 Au   -0.05244    0.01252    0.06412
 14 Pd   -0.02157   -0.00745    0.02981
 15 Au    0.09473    0.00752    0.01364
 16 Au    0.04933   -0.03652   -0.08932
 17 Pd    0.02813   -0.00937    0.01366
 18 Pd    0.01337   -0.03834    0.04507
 19 Pd    0.05148   -0.06790    0.04385
 20 Pd    0.03206    0.03411   -0.03154
 21 Pd    0.00369   -0.03016    0.02228
 22 Au   -0.04639    0.07771   -0.01339
 23 Pd   -0.13836    0.01258    0.00841
 24 Pd    0.01746   -0.00075    0.04789
 25 Au   -0.00268   -0.04035    0.01255
 26 Pd    0.02624   -0.04033   -0.03720
 27 Pd   -0.03706   -0.00945   -0.02293
 28 Pd   -0.01325   -0.01440   -0.10416
 29 Pd   -0.01300    0.02679   -0.08537
 30 Pd   -0.04398    0.00643    0.09882
 31 Pd    0.05707    0.01233   -0.02987
 32 Pd   -0.04658    0.01707   -0.00216
 33 Pd   -0.01640   -0.01152   -0.07921
 34 Pd   -0.04713    0.00301   -0.01843
 35 Pd   -0.03710   -0.03278   -0.05747
 36 Pd    0.09555    0.01406    0.03387
 37 Pd   -0.03978   -0.02682    0.04659
 38 Au   -0.03547   -0.05430   -0.01130
 39 Au    0.05909   -0.02155    0.06880
 40 Pd   -0.03361   -0.02019   -0.00193
 41 Pd    0.02453    0.03645   -0.06984
 42 Pd    0.08569   -0.03233    0.09143
 43 Pd    0.02097    0.00700    0.10902
 44 Pd   -0.00975   -0.03323   -0.00444
 45 Pd    0.02026   -0.01252   -0.00846
 46 Pd   -0.04971    0.09528   -0.02505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304696   -0.008416   10.082415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139807    2.156312   10.067275    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586585    3.989624   10.730992    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779124    1.813621   10.830837    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295595    3.678858   11.498091    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458319    1.437051   11.579183    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974524    3.313496   12.462637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177056    1.102154   12.440694    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680751    2.913191   13.261422    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909362    0.721364   13.249808    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368436    2.588639   14.052747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547239    0.365279   14.080646    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070583    2.237300   14.915945    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256397   -0.012042   14.895753    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792079    1.837264   15.731822    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.557878    4.043639   15.730443    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509688    1.449857   16.558072    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.355515    3.686128   16.653935    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214735    1.104965   17.489463    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013908    3.288041   17.423743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879918    0.758949   18.201406    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.647422    2.964217   18.214990    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.549242    0.366108   19.048655    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322047    2.576208   18.940692    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862041    4.385529   10.087798    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656586    6.616325    9.996908    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186275    8.427917   10.831344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401318    6.260719   10.821817    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844961    8.076800   11.570658    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083342    5.894072   11.575965    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531153    7.705931   12.455309    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740833    5.505626   12.471931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308487    7.315502   13.238125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484842    5.141119   13.246085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973909    6.958906   14.074041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191921    4.788198   14.087711    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.630608    6.603931   14.897133    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850868    4.430505   14.910194    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396704    6.206401   15.749571    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.222336    8.419628   15.746359    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102196    5.794502   16.633378    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903419    8.011263   16.535485    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759859    5.486457   17.452254    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583410    7.647756   17.493547    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486144    5.121560   18.196850    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289427    7.316782   18.196173    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.965603    7.023816   18.901926    ( 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 23:03:49  -134.887412  -2.20
iter:   2 23:05:06  -136.999910  -2.31  -2.28
iter:   3 23:06:23  -135.127680  -2.64  -2.06
iter:   4 23:07:41  -134.131295  -3.35  -2.27
iter:   5 23:08:59  -134.103596  -3.83  -2.93
iter:   6 23:10:16  -134.096586c -4.36  -3.04
iter:   7 23:11:34  -134.092046c -4.52  -3.18
iter:   8 23:12:51  -134.091162c -4.77  -3.32
iter:   9 23:14:08  -134.091336c -5.15  -3.45
iter:  10 23:15:25  -134.093419c -5.22  -3.55
iter:  11 23:16:41  -134.090223c -5.38  -3.36
iter:  12 23:17:56  -134.090019c -5.67  -3.79
iter:  13 23:19:10  -134.089856c -6.04  -3.86
iter:  14 23:20:25  -134.089888c -6.23  -3.95
iter:  15 23:21:42  -134.089773c -6.14  -4.04c
iter:  16 23:22:59  -134.089745c -6.45  -4.19c
iter:  17 23:24:16  -134.089796c -6.73  -4.01c
iter:  18 23:25:33  -134.089730c -7.04  -4.27c
iter:  19 23:26:50  -134.089727c -7.12  -4.38c
iter:  20 23:28:10  -134.089721c -7.06  -4.46c
iter:  21 23:29:29  -134.089706c -7.61c -4.59c

Converged after 21 iterations.

Dipole moment: (-157.230012, 0.277284, 0.035415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.161589
Potential:      +34.057453
External:        +0.000000
XC:             +68.676790
Entropy (-ST):   -2.557754
Local:           -3.383483
--------------------------
Free energy:   -135.368583
Extrapolated:  -134.089706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48428    1.46292
  0   350     -0.46792    1.39627
  0   351     -0.45012    1.31871
  0   352     -0.42547    1.20406

  1   349     -0.42664    1.20964
  1   350     -0.41006    1.12916
  1   351     -0.39189    1.03903
  1   352     -0.38051    0.98214


Fermi level: -0.38408

No gap

Forces in eV/Ang:
  0 Pd    0.01890   -0.00256    0.00924
  1 Pd    0.03033   -0.02876   -0.00002
  2 Au    0.02011    0.01843   -0.04733
  3 Pd    0.03656    0.02033   -0.00035
  4 Au    0.01600   -0.03080   -0.05149
  5 Pd    0.02261    0.02665   -0.00721
  6 Pd   -0.04917    0.00863    0.05439
  7 Pd   -0.05261    0.02487    0.05345
  8 Pd   -0.00363    0.04377   -0.00055
  9 Pd   -0.01995    0.03176    0.02477
 10 Pd    0.00357    0.02294   -0.02771
 11 Pd    0.01510    0.02767   -0.06028
 12 Au   -0.02127   -0.02592    0.11845
 13 Au    0.04002   -0.00760    0.07182
 14 Pd    0.03106    0.02750   -0.02977
 15 Au    0.03441   -0.05760   -0.02168
 16 Au    0.00619    0.02366   -0.03264
 17 Pd   -0.02915   -0.04114   -0.03262
 18 Pd   -0.04313   -0.02081   -0.00908
 19 Pd   -0.01552   -0.01231    0.01221
 20 Pd    0.02418   -0.00430   -0.01107
 21 Pd    0.05150   -0.04643   -0.01402
 22 Au   -0.00473    0.06337   -0.04754
 23 Pd   -0.06670   -0.01314    0.04614
 24 Pd    0.00249   -0.02946   -0.01602
 25 Au    0.02740   -0.01837   -0.00553
 26 Pd   -0.01211   -0.02239   -0.01830
 27 Pd   -0.04326   -0.00548   -0.03021
 28 Pd    0.01137   -0.01221   -0.01035
 29 Pd   -0.02212   -0.01280   -0.01314
 30 Pd    0.00305    0.02728    0.04310
 31 Pd    0.00908    0.01050    0.03894
 32 Pd   -0.07746    0.02764    0.01951
 33 Pd   -0.00064   -0.01697   -0.03348
 34 Pd    0.01680   -0.01371   -0.02842
 35 Pd   -0.06030   -0.01711   -0.04621
 36 Pd    0.03354   -0.04499    0.04661
 37 Pd    0.04214   -0.00435    0.05726
 38 Au    0.00248    0.00127   -0.02014
 39 Au   -0.01493   -0.03360    0.03150
 40 Pd    0.00292    0.02639   -0.06526
 41 Pd    0.01729    0.01572   -0.03877
 42 Pd    0.02895    0.01870    0.00288
 43 Pd   -0.00478    0.04267    0.03678
 44 Pd    0.01331   -0.00498    0.01245
 45 Pd   -0.00101   -0.01809   -0.00879
 46 Pd   -0.02445    0.04179    0.03895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309987   -0.009634   10.090176    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151368    2.147281   10.071680    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589475    3.990023   10.716563    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784340    1.814462   10.830833    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297850    3.676861   11.477510    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458438    1.439088   11.571969    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965696    3.316332   12.474395    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168849    1.107527   12.451106    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679992    2.919561   13.257947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905267    0.725140   13.252282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368612    2.594862   14.044870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547650    0.369271   14.071606    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065536    2.235443   14.933462    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260249   -0.013586   14.906702    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795634    1.840869   15.728761    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.563021    4.037310   15.727772    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513571    1.450260   16.551175    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.357949    3.681949   16.657413    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212455    1.101084   17.497284    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016709    3.283612   17.430589    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883054    0.761747   18.199931    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650871    2.959658   18.215428    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544229    0.376705   19.044601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304619    2.575877   18.941727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862242    4.381060   10.093686    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659280    6.613996    9.996845    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186462    8.423772   10.828191    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395581    6.261483   10.817183    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844285    8.075709   11.560720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080695    5.895407   11.566854    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527308    7.709766   12.463173    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742396    5.507919   12.476260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299318    7.318832   13.239247    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484161    5.139042   13.236559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973919    6.957161   14.068175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183624    4.787083   14.078856    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.635714    6.599071   14.903245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853883    4.431717   14.918712    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.397001    6.204647   15.746944    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.223271    8.414310   15.751827    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103203    5.791938   16.630684    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909806    8.011207   16.526999    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765864    5.486903   17.461204    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584935    7.650122   17.509981    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487426    5.119088   18.198809    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290412    7.313191   18.195057    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.960298    7.036615   18.898166    ( 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 23:31:21  -134.393672  -2.66
iter:   2 23:32:38  -136.949875  -2.64  -2.52
iter:   3 23:33:55  -134.245556  -2.96  -2.06
iter:   4 23:35:11  -134.115524  -3.82  -2.74
iter:   5 23:36:28  -134.114232c -4.42  -3.24
iter:   6 23:37:46  -134.110165c -4.85  -3.25
iter:   7 23:39:03  -134.108770c -5.11  -3.39
iter:   8 23:40:20  -134.108086c -5.18  -3.53
iter:   9 23:41:38  -134.107813c -5.56  -3.67
iter:  10 23:42:57  -134.108036c -5.72  -3.74
iter:  11 23:44:14  -134.107505c -6.02  -3.81
iter:  12 23:45:32  -134.107475c -6.07  -3.98
iter:  13 23:46:50  -134.107542c -6.47  -4.01c
iter:  14 23:48:07  -134.107422c -6.68  -4.17c
iter:  15 23:49:23  -134.107420c -6.65  -4.27c
iter:  16 23:50:40  -134.107484c -6.93  -4.43c
iter:  17 23:51:57  -134.107376c -7.14  -4.37c
iter:  18 23:53:14  -134.107369c -7.41c -4.56c

Converged after 18 iterations.

Dipole moment: (-157.397434, 0.541272, 0.036271) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.256213
Potential:      +34.944447
External:        +0.000000
XC:             +68.843215
Entropy (-ST):   -2.552003
Local:           -3.362816
--------------------------
Free energy:   -135.383370
Extrapolated:  -134.107369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48918    1.46181
  0   350     -0.47255    1.39394
  0   351     -0.45515    1.31800
  0   352     -0.42789    1.19079

  1   349     -0.43189    1.21000
  1   350     -0.41521    1.12900
  1   351     -0.39730    1.04016
  1   352     -0.38541    0.98073


Fermi level: -0.38926

No gap

Forces in eV/Ang:
  0 Pd    0.00306    0.00692   -0.00396
  1 Pd    0.00713   -0.01330    0.00172
  2 Au    0.01165    0.00837   -0.02421
  3 Pd    0.01960    0.01410    0.02035
  4 Au    0.00829   -0.01828   -0.02909
  5 Pd    0.01667    0.02356   -0.00396
  6 Pd   -0.00871   -0.00430    0.02518
  7 Pd   -0.00415    0.00846    0.02074
  8 Pd   -0.01374    0.02623   -0.02112
  9 Pd   -0.01932    0.01181    0.00842
 10 Pd    0.00990   -0.01260   -0.01712
 11 Pd    0.01627    0.00771   -0.03203
 12 Au    0.01633   -0.00448    0.05175
 13 Au   -0.00092   -0.00553    0.04058
 14 Pd   -0.00028   -0.01251   -0.02495
 15 Au    0.02864   -0.00658   -0.00186
 16 Au   -0.00200    0.00906   -0.02248
 17 Pd   -0.04058   -0.00386   -0.01568
 18 Pd   -0.03625   -0.00833    0.01491
 19 Pd   -0.01677    0.02191    0.01771
 20 Pd   -0.01226   -0.00407   -0.01841
 21 Pd    0.00420    0.00521   -0.02878
 22 Au    0.00500    0.00826   -0.02690
 23 Pd    0.00978   -0.00873    0.05185
 24 Pd    0.00312   -0.02364   -0.00984
 25 Au    0.01570   -0.00570    0.00061
 26 Pd   -0.00773   -0.00593    0.02108
 27 Pd   -0.01086   -0.01362   -0.01499
 28 Pd    0.00699   -0.00501    0.01377
 29 Pd   -0.02144   -0.01450    0.01570
 30 Pd    0.00749    0.01099    0.01291
 31 Pd   -0.00848   -0.00587    0.00789
 32 Pd   -0.02440    0.02045   -0.00494
 33 Pd   -0.00406   -0.00417   -0.02191
 34 Pd   -0.00054   -0.00030   -0.02123
 35 Pd   -0.00821   -0.01125   -0.01337
 36 Pd    0.01806   -0.01506    0.02801
 37 Pd   -0.00124   -0.01035    0.02840
 38 Au   -0.00850   -0.02583    0.00940
 39 Au    0.01888   -0.00539   -0.00166
 40 Pd    0.02036    0.01686   -0.05059
 41 Pd    0.00010    0.01019   -0.01394
 42 Pd   -0.00303    0.01625   -0.00901
 43 Pd   -0.00608    0.02437    0.00870
 44 Pd    0.01435    0.01550   -0.00191
 45 Pd   -0.01005   -0.01854    0.00848
 46 Pd    0.00257    0.00122    0.02677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312340   -0.009152   10.092778    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.156987    2.141948   10.073747    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591940    3.991086   10.707901    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788620    1.816248   10.833598    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299444    3.674337   11.465381    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460178    1.442729   11.568219    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961587    3.316801   12.482147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165942    1.110713   12.457846    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677889    2.925199   13.253212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900893    0.727675   13.254180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370122    2.595436   14.039574    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549774    0.371489   14.064688    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065899    2.234162   14.945617    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261235   -0.014847   14.915932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796386    1.839937   15.724747    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.568697    4.035068   15.726945    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514912    1.450925   16.545521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.354058    3.680548   16.657619    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207513    1.098514   17.502988    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016172    3.284909   17.436011    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882196    0.762711   18.196980    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651624    2.959502   18.211961    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542693    0.381130   19.040163    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299661    2.574906   18.948401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862755    4.376546   10.095446    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661973    6.612480    9.997212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185927    8.421580   10.830029    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392441    6.259866   10.813675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844703    8.074750   11.558177    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077043    5.894308   11.565128    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526352    7.712150   12.467461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741973    5.507831   12.478002    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293757    7.322591   13.238956    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483253    5.137851   13.229781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973101    6.956759   14.063267    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180160    4.785443   14.073976    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640022    6.595962   14.908926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853935    4.430880   14.925181    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395802    6.200437   15.747419    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.226301    8.412091   15.752953    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106316    5.792369   16.624016    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912547    8.012439   16.522127    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767628    5.488781   17.464057    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584943    7.653571   17.517701    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489615    5.120194   18.199146    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289461    7.309411   18.196004    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.958819    7.041598   18.899262    ( 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 23:55:06  -134.169382  -3.10
iter:   2 23:56:22  -134.514213  -3.44  -2.88
iter:   3 23:57:30  -134.172601c -3.69  -2.44
iter:   4 23:58:38  -134.115714  -4.52  -2.87
iter:   5 23:59:47  -134.115050c -5.13  -3.51
iter:   6 00:00:55  -134.114284c -5.25  -3.57
iter:   7 00:02:03  -134.113912c -5.49  -3.71
iter:   8 00:03:12  -134.114117c -5.96  -3.84
iter:   9 00:04:20  -134.113916c -6.04  -3.90
iter:  10 00:05:28  -134.113913c -6.16  -3.87
iter:  11 00:06:36  -134.113773c -6.34  -4.12c
iter:  12 00:07:44  -134.113768c -6.69  -4.27c
iter:  13 00:08:52  -134.113729c -6.95  -4.36c
iter:  14 00:10:01  -134.113692c -6.96  -4.51c
iter:  15 00:11:10  -134.113712c -7.28  -4.66c
iter:  16 00:12:19  -134.113669c -7.63c -4.66c

Converged after 16 iterations.

Dipole moment: (-157.313369, 0.689963, 0.037945) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.738793
Potential:      +35.342283
External:        +0.000000
XC:             +68.923127
Entropy (-ST):   -2.549832
Local:           -3.365371
--------------------------
Free energy:   -135.388585
Extrapolated:  -134.113669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49108    1.46287
  0   350     -0.47425    1.39422
  0   351     -0.45720    1.31993
  0   352     -0.42861    1.18639

  1   349     -0.43358    1.21027
  1   350     -0.41671    1.12839
  1   351     -0.39920    1.04152
  1   352     -0.38644    0.97776


Fermi level: -0.39089

No gap

Forces in eV/Ang:
  0 Pd    0.00041    0.00732    0.00400
  1 Pd    0.00502   -0.00884    0.01189
  2 Au    0.00568    0.00091   -0.01838
  3 Pd    0.00147   -0.00068    0.01853
  4 Au    0.00617   -0.00879   -0.01249
  5 Pd    0.01340    0.00933   -0.00652
  6 Pd   -0.00005   -0.00615   -0.00286
  7 Pd    0.00503   -0.00120    0.00388
  8 Pd    0.00041    0.00799    0.00173
  9 Pd    0.00284    0.00396   -0.00536
 10 Pd    0.00657   -0.01006   -0.01159
 11 Pd    0.00070    0.00277   -0.01595
 12 Au   -0.00023    0.00609    0.01672
 13 Au    0.00289   -0.01013    0.00721
 14 Pd    0.01284    0.00180   -0.01611
 15 Au   -0.01007   -0.00663   -0.01501
 16 Au   -0.01339    0.01742    0.01549
 17 Pd   -0.01274   -0.00231    0.00193
 18 Pd   -0.01655    0.00234    0.02132
 19 Pd   -0.02073    0.01868    0.01632
 20 Pd   -0.01526   -0.00348   -0.01436
 21 Pd    0.00339    0.01124   -0.02720
 22 Au    0.00191   -0.00543   -0.01829
 23 Pd    0.01720   -0.00628    0.01637
 24 Pd   -0.00002   -0.01479    0.00585
 25 Au    0.00332    0.00261    0.00693
 26 Pd   -0.00357    0.00295    0.02546
 27 Pd    0.00638   -0.00478   -0.00803
 28 Pd    0.00277    0.00120    0.01533
 29 Pd   -0.00992   -0.01458    0.01418
 30 Pd    0.00991    0.00422   -0.00260
 31 Pd   -0.01238   -0.00332   -0.00044
 32 Pd   -0.01285   -0.00262    0.00295
 33 Pd    0.00264   -0.00077   -0.00566
 34 Pd    0.00797    0.00335   -0.01144
 35 Pd   -0.00366   -0.00655   -0.00037
 36 Pd   -0.00902   -0.00184   -0.00046
 37 Pd    0.00927   -0.00424    0.00273
 38 Au    0.01560    0.00510   -0.00105
 39 Au   -0.00450   -0.01571   -0.00270
 40 Pd    0.00394    0.01628   -0.01911
 41 Pd   -0.00059    0.00132   -0.00048
 42 Pd   -0.00222    0.01518   -0.00954
 43 Pd   -0.00558    0.00350    0.00058
 44 Pd    0.00109    0.00785    0.01158
 45 Pd    0.00137   -0.01027    0.00062
 46 Pd    0.00878   -0.00822   -0.00374

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.878    29.878   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    122.829   122.829   1.1% |
Hamiltonian:                                19.923     0.092   0.0% |
 Atomic:                                     2.576     1.455   0.0% |
  XC Correction:                             1.121     1.121   0.0% |
 Calculate atomic Hamiltonians:             11.517    11.517   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 5.683     5.683   0.1% |
LCAO initialization:                       121.541     0.486   0.0% |
 LCAO eigensolver:                           8.855     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.499     0.499   0.0% |
  Potential matrix:                          8.202     8.202   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             110.393   110.393   1.0% |
 Set positions (LCAO WFS):                   1.806     0.429   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.938     0.938   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.641     0.641   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               10571.223   498.017   4.6% |-|
 Davidson:                                8838.128  1775.642  16.3% |------|
  Apply H:                                 859.960   846.731   7.8% |--|
   HMM T:                                   13.229    13.229   0.1% |
  Subspace diag:                          1501.551     0.039   0.0% |
   calc_h_matrix:                         1082.271   250.629   2.3% ||
    Apply H:                               831.642   818.279   7.5% |--|
     HMM T:                                 13.364    13.364   0.1% |
   diagonalize:                             29.684    29.684   0.3% |
   rotate_psi:                             389.557   389.557   3.6% ||
  calc. matrices:                         3257.628  1565.837  14.3% |-----|
   Apply H:                               1691.791  1665.223  15.2% |-----|
    HMM T:                                  26.568    26.568   0.2% |
  diagonalize:                             696.121   696.121   6.4% |--|
  rotate_psi:                              747.225   747.225   6.8% |--|
 Density:                                  766.122     0.007   0.0% |
  Atomic density matrices:                   2.012     2.012   0.0% |
  Mix:                                     302.019   302.019   2.8% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          461.947   461.940   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              436.261     2.202   0.0% |
  Atomic:                                   56.525    31.671   0.3% |
   XC Correction:                           24.854    24.854   0.2% |
  Calculate atomic Hamiltonians:           249.798   249.798   2.3% ||
  Communicate:                               0.646     0.646   0.0% |
  Poisson:                                   1.117     1.117   0.0% |
  XC 3D grid:                              125.972   125.972   1.2% |
 Orthonormalize:                            32.695     0.003   0.0% |
  calc_s_matrix:                             5.367     5.367   0.0% |
  inverse-cholesky:                          0.428     0.428   0.0% |
  projections:                              18.185    18.185   0.2% |
  rotate_psi_s:                              8.712     8.712   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.768    54.768   0.5% |
-------------------------------------------------------------------
Total:                                             10920.837 100.0%

Memory usage: 1.29 GiB
Date: Thu Mar 23 00:12:38 2023
