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

User:   lacmarco@node245.cluster
Date:   Thu Mar 23 02:32:58 2023
Arch:   x86_64
Pid:    59718
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: 224.84 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             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Pd             Au             Au          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                AAu    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 Au     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 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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 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 Pd    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 Au     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 Au    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 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 Au    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 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 02:36:52  -178.118000
iter:   2 02:38:13  -166.389157  -1.29  -1.20
iter:   3 02:39:35  -164.809151  -1.54  -1.27
iter:   4 02:40:56  -193.927939  -0.91  -1.28
iter:   5 02:42:18  -163.998736  -0.62  -1.25
iter:   6 02:43:41  -148.234634  -1.70  -1.67
iter:   7 02:45:02  -140.617233  -1.62  -1.78
iter:   8 02:46:25  -140.421491  -2.43  -1.81
iter:   9 02:47:47  -139.519403  -1.99  -1.89
iter:  10 02:49:10  -137.960521  -2.43  -1.98
iter:  11 02:50:31  -137.757778  -2.90  -2.15
iter:  12 02:51:53  -137.770568c -3.18  -2.19
iter:  13 02:53:15  -137.503639c -3.19  -2.21
iter:  14 02:54:38  -137.405608  -2.94  -2.30
iter:  15 02:56:00  -137.395773c -3.49  -2.38
iter:  16 02:57:22  -137.446950c -3.64  -2.43
iter:  17 02:58:45  -137.384687c -3.86  -2.47
iter:  18 03:00:08  -137.369813c -3.73  -2.52
iter:  19 03:01:31  -137.385340c -3.96  -2.63
iter:  20 03:02:55  -137.360871c -4.22  -2.65
iter:  21 03:04:20  -137.366454c -4.28  -2.77
iter:  22 03:05:34  -137.347389c -4.27  -2.84
iter:  23 03:06:44  -137.346368c -4.27  -3.09
iter:  24 03:07:56  -137.342660c -4.74  -3.22
iter:  25 03:09:19  -137.341026c -5.50  -3.28
iter:  26 03:10:45  -137.340496c -5.57  -3.38
iter:  27 03:12:11  -137.339658c -5.50  -3.41
iter:  28 03:13:37  -137.339221c -5.38  -3.63
iter:  29 03:15:01  -137.339362c -5.81  -3.89
iter:  30 03:16:26  -137.339364c -6.57  -4.00c
iter:  31 03:17:51  -137.339614c -6.34  -4.00
iter:  32 03:19:17  -137.339431c -6.71  -4.09c
iter:  33 03:20:42  -137.339687c -6.87  -4.24c
iter:  34 03:22:09  -137.339624c -7.47c -4.29c

Converged after 34 iterations.

Dipole moment: (-157.892870, -0.688885, -0.108562) |e|*Ang

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

Kinetic:       -231.390785
Potential:      +32.895810
External:        +0.000000
XC:             +65.646623
Entropy (-ST):   -2.569559
Local:           -3.206492
--------------------------
Free energy:   -138.624403
Extrapolated:  -137.339624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38515    1.52090
  0   355     -0.36879    1.45879
  0   356     -0.35825    1.41617
  0   357     -0.32646    1.27673

  1   354     -0.32870    1.28700
  1   355     -0.31087    1.20330
  1   356     -0.30178    1.15937
  1   357     -0.26164    0.96006


Fermi level: -0.26964

No gap

Forces in eV/Ang:
  0 Pd    0.13229   -0.16355    0.31562
  1 Pd    0.21811   -0.10291    0.36316
  2 Au   -0.16741    0.15044   -0.50675
  3 Pd   -0.27062   -0.05897    0.06884
  4 Au    0.32084    0.13753   -0.59089
  5 Au   -0.11138   -0.34112   -0.58166
  6 Pd    0.05042    0.00098   -0.02545
  7 Pd    0.10943    0.03867   -0.00630
  8 Pd   -0.18414   -0.07251    0.31990
  9 Pd    0.08193    0.27326    0.00572
 10 Pd   -0.03836   -0.08325    0.26563
 11 Pd   -0.00037    0.23669    0.18862
 12 Pd    0.19215    0.01378   -0.34087
 13 Pd   -0.05757    0.12710   -0.14579
 14 Pd   -0.01988    0.04435   -0.05386
 15 Pd   -0.05276   -0.20329   -0.17806
 16 Pd   -0.15004   -0.05549   -0.13543
 17 Au   -0.11203    0.03265   -0.18388
 18 Au    0.15298   -0.29535    0.63504
 19 Pd    0.34169   -0.13411    0.22227
 20 Pd   -0.01583   -0.01130   -0.13712
 21 Pd   -0.00784    0.00902   -0.11177
 22 Au   -0.03260    0.05565    0.04530
 23 Pd   -0.18173    0.03140   -0.12238
 24 Pd   -0.01498   -0.07016    0.41673
 25 Pd    0.04650    0.02813    0.43082
 26 Pd    0.02851    0.09243    0.00346
 27 Pd   -0.05693    0.19858   -0.07480
 28 Pd   -0.08375    0.00157   -0.40867
 29 Pd    0.10653   -0.00919   -0.48276
 30 Pd   -0.11182   -0.00174   -0.23523
 31 Pd   -0.12401    0.00178   -0.21695
 32 Au   -0.16740    0.02541   -0.06612
 33 Pd   -0.01147   -0.02751    0.19762
 34 Au   -0.01853    0.00670    0.01520
 35 Pd    0.07344   -0.16258    0.11920
 36 Au    0.28803    0.08363   -0.21153
 37 Pd   -0.12005   -0.38618   -0.23870
 38 Pd    0.00568    0.08712    0.12027
 39 Pd   -0.00217    0.11022    0.10886
 40 Pd    0.03682    0.10176    0.04673
 41 Pd   -0.09390    0.17623    0.13124
 42 Au    0.01332   -0.16303    0.79603
 43 Pd    0.20176   -0.05595    0.30705
 44 Pd   -0.11875    0.04230   -0.00039
 45 Pd    0.02049    0.05755   -0.12246
 46 Au    0.02951    0.14573    0.23543
 47 Pd   -0.12408    0.08891   -0.26156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294115   -0.016355   10.031562    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097883    2.188354   10.036316    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.571366    4.045893   10.768711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765859    1.826307   10.826271    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312970    3.678161   11.579684    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474561    1.431651   11.580608    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978707    3.298066   12.455615    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189422    1.103189   12.457530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672100    2.924276   13.309536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903521    0.760208   13.278118    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379457    2.556761   14.123496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588070    0.390110   14.115795    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095287    2.200023   14.882233    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275128    0.012710   14.901740    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790933    1.836639   15.730320    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582831    4.010520   15.717901    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470696    1.460214   16.541550    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.269683    3.667674   16.536705    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193777    1.069787   17.437984    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007834    3.284556   17.396706    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893745    0.731752   18.180154    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689730    2.932428   18.182689    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584847    0.372006   19.017783    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365120    2.568225   19.001015    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869760    4.390274   10.041673    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671095    6.598748   10.043082    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181329    8.437382   10.819732    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377600    6.249352   10.811907    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862883    8.061856   11.597907    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086725    5.862134   11.590497    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552855    7.695084   12.434637    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756451    5.496790   12.436465    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.264146    7.331358   13.270934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484553    5.127420   13.297309    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971812    6.963046   14.098453    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185823    4.747473   14.108853    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695247    6.604298   14.895167    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859253    4.358672   14.892449    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383861    6.238206   15.747733    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178262    8.439161   15.746592    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079754    5.873230   16.559766    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861868    8.079321   16.568217    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770183    5.480309   17.454082    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584213    7.689663   17.405185    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473825    5.134402   18.193827    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282935    7.334572   18.181620    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181430    4.778303   19.036795    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961258    6.971267   18.987097    ( 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 03:24:11  -143.370207  -1.51
iter:   2 03:25:35  -168.205081  -1.37  -1.87
iter:   3 03:26:58  -140.855750  -1.85  -1.54
iter:   4 03:28:20  -138.170433  -2.39  -2.05
iter:   5 03:29:43  -137.850957  -2.99  -2.40
iter:   6 03:31:08  -137.848919c -3.18  -2.51
iter:   7 03:32:31  -137.729914c -3.68  -2.55
iter:   8 03:33:55  -137.684162c -3.96  -2.69
iter:   9 03:35:18  -137.671572c -3.84  -2.88
iter:  10 03:36:41  -137.672436c -4.42  -3.03
iter:  11 03:38:04  -137.667316c -4.96  -3.08
iter:  12 03:39:30  -137.665114c -4.61  -3.15
iter:  13 03:40:57  -137.665525c -4.71  -3.30
iter:  14 03:42:24  -137.666375c -5.23  -3.40
iter:  15 03:43:50  -137.665044c -5.49  -3.50
iter:  16 03:45:15  -137.665080c -5.20  -3.61
iter:  17 03:46:42  -137.664038c -5.74  -3.69
iter:  18 03:48:09  -137.664468c -6.04  -3.83
iter:  19 03:49:36  -137.663642c -6.03  -3.81
iter:  20 03:51:02  -137.663826c -6.47  -4.07c
iter:  21 03:52:28  -137.663539c -6.47  -4.04c
iter:  22 03:53:55  -137.663569c -6.99  -4.24c
iter:  23 03:55:22  -137.663480c -6.96  -4.33c
iter:  24 03:56:47  -137.663611c -7.19  -4.36c
iter:  25 03:58:12  -137.663569c -7.20  -4.44c
iter:  26 03:59:37  -137.663646c -7.40c -4.51c

Converged after 26 iterations.

Dipole moment: (-154.100043, -0.325003, -0.103897) |e|*Ang

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

Kinetic:       -238.308124
Potential:      +38.605109
External:        +0.000000
XC:             +66.540571
Entropy (-ST):   -2.561517
Local:           -3.220443
--------------------------
Free energy:   -138.944404
Extrapolated:  -137.663646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38865    1.50649
  0   355     -0.37179    1.44119
  0   356     -0.36067    1.39535
  0   357     -0.32944    1.25614

  1   354     -0.33394    1.27705
  1   355     -0.31622    1.19340
  1   356     -0.30651    1.14624
  1   357     -0.26711    0.95037


Fermi level: -0.27705

No gap

Forces in eV/Ang:
  0 Pd    0.15912   -0.08793    0.11384
  1 Pd    0.14918   -0.10626    0.13983
  2 Au    0.10283   -0.11750   -0.09435
  3 Pd   -0.02523   -0.00190    0.05790
  4 Au   -0.13448    0.06973   -0.25047
  5 Au   -0.10481    0.14604   -0.24831
  6 Pd   -0.02725    0.07921    0.00016
  7 Pd   -0.08649    0.09308    0.03086
  8 Pd    0.11205    0.00499   -0.14722
  9 Pd    0.06556   -0.05493    0.00661
 10 Pd    0.01410   -0.04026   -0.26511
 11 Pd   -0.02509    0.02295   -0.06910
 12 Pd   -0.03052   -0.07798    0.06879
 13 Pd    0.03866    0.12429    0.03863
 14 Pd   -0.05716   -0.03202    0.05090
 15 Pd   -0.15103    0.05850    0.01179
 16 Pd    0.05534   -0.10397    0.06774
 17 Au    0.16336   -0.10471    0.14419
 18 Au   -0.04994    0.10170    0.25531
 19 Pd   -0.01821   -0.05909    0.09718
 20 Pd    0.06514    0.02387   -0.00575
 21 Pd    0.05286   -0.06242   -0.03785
 22 Au   -0.01440    0.04160    0.03543
 23 Pd   -0.10421    0.06927   -0.15427
 24 Pd   -0.05885   -0.06878    0.15989
 25 Pd   -0.00434    0.06271    0.16280
 26 Pd    0.04942   -0.01629    0.02758
 27 Pd    0.01756    0.01613   -0.01239
 28 Pd   -0.14506    0.00263   -0.16483
 29 Pd   -0.02310    0.10891   -0.21767
 30 Pd   -0.10816    0.03383    0.00808
 31 Pd   -0.04434    0.00647    0.05999
 32 Au    0.06019   -0.04266   -0.00585
 33 Pd    0.06512   -0.18946   -0.12347
 34 Au    0.02701    0.01753   -0.08066
 35 Pd   -0.00256    0.00275   -0.12101
 36 Au   -0.11653   -0.03232    0.15010
 37 Pd    0.01799    0.07708    0.06358
 38 Pd    0.02491    0.06840    0.04901
 39 Pd   -0.04526    0.07920   -0.08233
 40 Pd    0.10495   -0.07853    0.00224
 41 Pd    0.11644   -0.07050   -0.01248
 42 Au    0.02484    0.03717    0.21845
 43 Pd   -0.02084   -0.03881    0.14638
 44 Pd    0.01653   -0.01852   -0.00238
 45 Pd    0.03712   -0.08333    0.00880
 46 Au   -0.04013    0.02889    0.01681
 47 Pd   -0.10694    0.11577   -0.09388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315925   -0.030788   10.052982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120805    2.173407   10.061981    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578803    4.036320   10.744505    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755830    1.824535   10.834751    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.305927    3.689813   11.535282    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459557    1.439491   11.536697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976897    3.307215   12.454964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182341    1.114927   12.460919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680157    2.922942   13.301000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913229    0.761074   13.279029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380072    2.549933   14.099954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585170    0.398985   14.112801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096830    2.191405   14.881183    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278065    0.030372   14.902352    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783826    1.834119   15.734764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564047    4.011906   15.714571    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473120    1.446779   16.545787    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.285549    3.656473   16.548472    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192053    1.073725   17.484106    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014731    3.274220   17.413750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900831    0.734204   18.175882    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695611    2.925476   18.175388    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582330    0.378262   19.023056    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348333    2.577030   18.980026    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862587    4.380505   10.071059    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671819    6.606711   10.073173    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187772    8.437939   10.823000    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378123    6.256437   10.808511    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843971    8.062200   11.568164    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086868    5.874436   11.552719    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537455    7.698934   12.429376    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748079    5.497583   12.437663    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266671    7.327113   13.268519    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491751    5.104875   13.288290    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974435    6.965242   14.089563    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187461    4.743511   14.098053    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689407    6.602776   14.906887    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858165    4.357385   14.893489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386880    6.248377   15.756544    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172992    8.451184   15.739975    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092810    5.866863   16.561254    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872807    8.075841   16.570234    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773394    5.480298   17.500196    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587124    7.683721   17.430126    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472604    5.133382   18.193542    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287750    7.326490   18.179410    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177585    4.785467   19.044929    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945675    6.986941   18.969400    ( 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 04:01:41  -140.446325  -1.90
iter:   2 04:03:09  -150.108097  -1.76  -2.04
iter:   3 04:04:35  -139.412057  -2.14  -1.77
iter:   4 04:06:01  -137.964740  -2.87  -2.21
iter:   5 04:07:25  -137.830470  -3.37  -2.66
iter:   6 04:08:49  -137.806237c -3.99  -2.79
iter:   7 04:10:13  -137.786804c -4.37  -2.93
iter:   8 04:11:38  -137.780084c -4.30  -3.05
iter:   9 04:13:03  -137.778956c -4.52  -3.18
iter:  10 04:14:30  -137.779243c -5.06  -3.31
iter:  11 04:15:56  -137.778841c -5.31  -3.29
iter:  12 04:17:21  -137.776532c -5.01  -3.39
iter:  13 04:18:47  -137.776888c -5.35  -3.63
iter:  14 04:20:12  -137.776600c -6.03  -3.67
iter:  15 04:21:38  -137.776413c -6.00  -3.79
iter:  16 04:23:03  -137.776095c -5.90  -3.84
iter:  17 04:24:29  -137.776563c -6.08  -3.88
iter:  18 04:25:54  -137.776039c -6.65  -4.00
iter:  19 04:27:19  -137.776069c -6.93  -4.24c
iter:  20 04:28:45  -137.776109c -6.79  -4.31c
iter:  21 04:30:09  -137.776107c -7.22  -4.40c
iter:  22 04:31:34  -137.776093c -7.27  -4.45c
iter:  23 04:32:59  -137.776213c -7.52c -4.54c

Converged after 23 iterations.

Dipole moment: (-155.067857, -0.530904, -0.100053) |e|*Ang

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

Kinetic:       -240.233209
Potential:      +40.032690
External:        +0.000000
XC:             +66.909125
Entropy (-ST):   -2.552022
Local:           -3.208807
--------------------------
Free energy:   -139.052224
Extrapolated:  -137.776213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39470    1.49815
  0   355     -0.37597    1.42456
  0   356     -0.36677    1.38611
  0   357     -0.33589    1.24757

  1   354     -0.33917    1.26289
  1   355     -0.32323    1.18726
  1   356     -0.31557    1.15006
  1   357     -0.27172    0.93208


Fermi level: -0.28533

No gap

Forces in eV/Ang:
  0 Pd    0.11536   -0.00760    0.02557
  1 Pd    0.04696   -0.07440    0.01428
  2 Au    0.01334   -0.01716   -0.07544
  3 Pd    0.05763    0.01110    0.01172
  4 Au   -0.03522    0.02290   -0.15836
  5 Au   -0.02389    0.03600   -0.14691
  6 Pd   -0.08321    0.04893    0.11183
  7 Pd   -0.07454    0.04117    0.03294
  8 Pd    0.04966    0.02601   -0.12788
  9 Pd   -0.00971   -0.04869   -0.00221
 10 Pd    0.01140    0.03845   -0.12860
 11 Pd    0.00945   -0.03734   -0.11488
 12 Pd   -0.04624    0.00627    0.10381
 13 Pd   -0.00186   -0.00955    0.07604
 14 Pd    0.00525   -0.01698   -0.00340
 15 Pd    0.02584    0.02635    0.03500
 16 Pd    0.07540   -0.02266   -0.03491
 17 Au    0.04552   -0.03138   -0.07319
 18 Au   -0.01084    0.01088    0.12646
 19 Pd   -0.03735    0.01108    0.05997
 20 Pd    0.02548    0.00155    0.00792
 21 Pd    0.01524   -0.02666   -0.01567
 22 Au   -0.00738   -0.00055    0.05426
 23 Pd   -0.07194    0.07113   -0.01403
 24 Pd    0.00018   -0.04261    0.00340
 25 Pd   -0.01656   -0.00452    0.01978
 26 Pd    0.01925   -0.04180    0.02613
 27 Pd    0.01603   -0.03825   -0.00130
 28 Pd   -0.05905    0.02286   -0.06502
 29 Pd   -0.06467    0.07011   -0.10101
 30 Pd   -0.05596    0.05383    0.18804
 31 Pd    0.03683    0.00002    0.11766
 32 Au   -0.01355   -0.01596    0.00046
 33 Pd   -0.00195   -0.02271   -0.07002
 34 Au   -0.00264    0.00837   -0.06199
 35 Pd   -0.02085    0.00002   -0.09125
 36 Au   -0.00849   -0.00863    0.09239
 37 Pd    0.00742    0.07653    0.09957
 38 Pd    0.00066   -0.03243   -0.03428
 39 Pd   -0.01213    0.00099   -0.01392
 40 Pd    0.06204   -0.07450   -0.06991
 41 Pd    0.06919   -0.06996   -0.06406
 42 Au   -0.00470    0.01725    0.09558
 43 Pd   -0.01733   -0.00148    0.07822
 44 Pd    0.04866   -0.02522   -0.02023
 45 Pd    0.01225   -0.01770   -0.00044
 46 Au   -0.02314   -0.00407    0.00184
 47 Pd   -0.07170    0.09701    0.01271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344287   -0.039917   10.069914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140150    2.154512   10.079460    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581080    4.032380   10.715712    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756950    1.824704   10.840834    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.302738    3.699907   11.484585    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.448462    1.442787   11.488130    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963906    3.318350   12.471927    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169662    1.126394   12.467272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688124    2.925411   13.282654    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916600    0.757979   13.279111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381499    2.552140   14.075043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585569    0.400100   14.096531    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093113    2.189385   14.891834    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277976    0.037442   14.912284    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781688    1.831194   15.735053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560277    4.013413   15.716070    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483563    1.437330   16.539771    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296901    3.647856   16.538491    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192079    1.072320   17.531110    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016738    3.270018   17.433009    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907242    0.735188   18.173402    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700087    2.918823   18.168458    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579721    0.381378   19.034271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327914    2.592004   18.968074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859703    4.369059   10.089047    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670206    6.609412   10.094224    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193652    8.433004   10.828388    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379957    6.256149   10.805875    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826309    8.065951   11.540468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078397    5.889924   11.515205    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521155    7.708819   12.453352    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748822    5.497909   12.453259    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.262881    7.323410   13.266662    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493956    5.092449   13.276970    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974711    6.967484   14.076720    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185932    4.739507   14.081508    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.690365    6.602148   14.922520    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857061    4.362949   14.905840    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388201    6.248426   15.756309    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169080    8.457544   15.737003    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108025    5.854339   16.551533    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886325    8.066266   16.562944    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774061    5.480477   17.544838    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588618    7.680398   17.456528    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477961    5.129689   18.190246    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291796    7.321577   18.176612    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172964    4.789768   19.051916    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.926640    7.009447   18.960725    ( 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 04:35:03  -138.834389  -2.02
iter:   2 04:36:27  -141.177413  -2.23  -2.23
iter:   3 04:37:52  -139.032626  -2.53  -2.06
iter:   4 04:39:16  -137.891381  -3.28  -2.24
iter:   5 04:40:41  -137.852247  -3.75  -2.86
iter:   6 04:42:06  -137.843008c -4.31  -2.96
iter:   7 04:43:30  -137.836119c -4.41  -3.08
iter:   8 04:44:58  -137.834987c -4.54  -3.22
iter:   9 04:46:25  -137.836434c -4.97  -3.35
iter:  10 04:47:52  -137.835177c -5.15  -3.31
iter:  11 04:49:18  -137.833365c -5.36  -3.45
iter:  12 04:50:44  -137.833572c -5.27  -3.63
iter:  13 04:52:10  -137.833298c -5.82  -3.67
iter:  14 04:53:35  -137.833271c -6.14  -3.84
iter:  15 04:55:00  -137.833055c -6.14  -3.87
iter:  16 04:56:24  -137.833183c -6.05  -3.82
iter:  17 04:57:49  -137.832896c -6.40  -4.06c
iter:  18 04:59:13  -137.832923c -6.89  -4.25c
iter:  19 05:00:37  -137.832967c -6.84  -4.28c
iter:  20 05:02:02  -137.832977c -7.13  -4.37c
iter:  21 05:03:27  -137.832896c -7.22  -4.46c
iter:  22 05:04:54  -137.833003c -7.51c -4.46c

Converged after 22 iterations.

Dipole moment: (-156.255458, -0.506098, -0.097107) |e|*Ang

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

Kinetic:       -242.962056
Potential:      +42.189667
External:        +0.000000
XC:             +67.415611
Entropy (-ST):   -2.541776
Local:           -3.205337
--------------------------
Free energy:   -139.103891
Extrapolated:  -137.833003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40192    1.48771
  0   355     -0.38232    1.40951
  0   356     -0.37549    1.38071
  0   357     -0.34374    1.23749

  1   354     -0.34626    1.24938
  1   355     -0.33290    1.18574
  1   356     -0.32737    1.15893
  1   357     -0.27759    0.91159


Fermi level: -0.29531

No gap

Forces in eV/Ang:
  0 Pd    0.02437    0.00559    0.00568
  1 Pd   -0.00721   -0.02440   -0.03889
  2 Au   -0.01985    0.04782   -0.04286
  3 Pd    0.03411    0.03320   -0.01078
  4 Au    0.01631   -0.04073   -0.06437
  5 Au    0.07687   -0.03497   -0.05234
  6 Pd   -0.04686    0.00143    0.07127
  7 Pd   -0.03428   -0.00202    0.04054
  8 Pd   -0.01346    0.01934   -0.02935
  9 Pd   -0.07457    0.01220    0.00645
 10 Pd   -0.02147    0.03125   -0.06254
 11 Pd    0.00960   -0.00340   -0.07801
 12 Pd   -0.01706    0.01070    0.09338
 13 Pd    0.00797   -0.04294    0.09382
 14 Pd    0.05899    0.00604   -0.05454
 15 Pd    0.06576   -0.01014    0.00027
 16 Pd    0.03173    0.00768   -0.04128
 17 Au   -0.00449    0.00474   -0.06079
 18 Au   -0.01007    0.00647    0.02326
 19 Pd   -0.03964    0.02970    0.03289
 20 Pd    0.00813    0.00363   -0.00313
 21 Pd   -0.02305   -0.00908   -0.01056
 22 Au    0.00339   -0.01231    0.00360
 23 Pd   -0.00733    0.03667    0.03946
 24 Pd    0.01506   -0.01398   -0.02329
 25 Pd    0.00740   -0.00947   -0.00170
 26 Pd   -0.01617   -0.01635    0.01437
 27 Pd   -0.05343   -0.02634    0.00907
 28 Pd    0.05240   -0.01007    0.01288
 29 Pd   -0.00510   -0.01685    0.00495
 30 Pd    0.00992    0.04697    0.08390
 31 Pd    0.02457   -0.00381    0.04713
 32 Au   -0.04875    0.01899    0.01896
 33 Pd   -0.02713    0.06268   -0.04436
 34 Au   -0.02395   -0.00756   -0.04608
 35 Pd   -0.03721    0.03556   -0.06997
 36 Au    0.01829   -0.02924    0.08875
 37 Pd    0.03848    0.02225    0.08850
 38 Pd    0.01555   -0.05786   -0.04761
 39 Pd    0.00916   -0.05757    0.03083
 40 Pd   -0.01255   -0.02140   -0.03160
 41 Pd    0.01470   -0.01251   -0.03096
 42 Au   -0.01030    0.01140    0.01444
 43 Pd   -0.00655    0.00710    0.03135
 44 Pd    0.04604    0.00281   -0.03368
 45 Pd   -0.00867   -0.01066   -0.02335
 46 Au   -0.00206   -0.01478   -0.05180
 47 Pd   -0.02194    0.02815    0.04472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357016   -0.043591   10.077974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147142    2.144864   10.082472    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579983    4.036479   10.699673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759759    1.828788   10.842115    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303397    3.698622   11.457815    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453806    1.439787   11.463477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954815    3.322315   12.484670    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161481    1.130439   12.474493    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689109    2.928181   13.273948    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909089    0.759388   13.280141    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379003    2.555509   14.058047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586437    0.401591   14.082585    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090547    2.188971   14.905862    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279449    0.036248   14.926694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787877    1.831028   15.728564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565050    4.012403   15.715676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490137    1.434142   16.533655    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301136    3.644907   16.530197    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190611    1.073262   17.552012    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013372    3.271251   17.444326    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910783    0.736268   18.171637    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698906    2.915123   18.164328    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579192    0.381474   19.037937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319838    2.601392   18.967271    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859905    4.363193   10.094907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671030    6.610059   10.103697    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193797    8.430024   10.831932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373268    6.253976   10.805905    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826456    8.065431   11.531217    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076141    5.892859   11.501505    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516500    7.717687   12.468209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750710    5.497604   12.462644    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.255905    7.324499   13.268334    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491992    5.094464   13.267487    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972010    6.967307   14.066544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181033    4.742597   14.067198    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.692293    6.597970   14.939200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861644    4.366427   14.920012    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391041    6.242545   15.751536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168624    8.453306   15.739495    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111647    5.848009   16.545675    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892738    8.062267   16.557833    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773379    5.481864   17.564249    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588735    7.679622   17.470484    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484829    5.129189   18.185064    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292287    7.317878   18.172460    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171145    4.790015   19.048044    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.917163    7.020429   18.961693    ( 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 05:06:58  -137.985575  -2.55
iter:   2 05:08:24  -138.033542  -3.11  -2.67
iter:   3 05:09:50  -138.057382c -3.52  -2.68
iter:   4 05:11:18  -137.857957c -4.02  -2.58
iter:   5 05:12:46  -137.854231c -4.66  -3.23
iter:   6 05:14:13  -137.851959c -4.66  -3.30
iter:   7 05:15:40  -137.851426c -5.02  -3.46
iter:   8 05:17:07  -137.851160c -5.34  -3.58
iter:   9 05:18:35  -137.851324c -5.42  -3.68
iter:  10 05:20:03  -137.852440c -5.49  -3.81
iter:  11 05:21:29  -137.851035c -5.84  -3.52
iter:  12 05:22:56  -137.850985c -6.33  -4.02c
iter:  13 05:24:24  -137.850855c -6.18  -4.09c
iter:  14 05:25:52  -137.850852c -6.50  -4.28c
iter:  15 05:27:20  -137.850821c -6.86  -4.39c
iter:  16 05:28:48  -137.850943c -6.99  -4.42c
iter:  17 05:30:16  -137.850782c -7.29  -4.39c
iter:  18 05:31:44  -137.850805c -7.39  -4.48c
iter:  19 05:33:12  -137.850801c -7.56c -4.67c

Converged after 19 iterations.

Dipole moment: (-156.137067, -0.153854, -0.094512) |e|*Ang

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

Kinetic:       -244.412094
Potential:      +43.375668
External:        +0.000000
XC:             +67.653835
Entropy (-ST):   -2.536919
Local:           -3.199751
--------------------------
Free energy:   -139.119260
Extrapolated:  -137.850801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40510    1.48176
  0   355     -0.38677    1.40833
  0   356     -0.37889    1.37501
  0   357     -0.34683    1.22975

  1   354     -0.34954    1.24253
  1   355     -0.33667    1.18109
  1   356     -0.33313    1.16396
  1   357     -0.28089    0.90451


Fermi level: -0.30004

No gap

Forces in eV/Ang:
  0 Pd   -0.01473   -0.00236   -0.02333
  1 Pd   -0.01512    0.00124   -0.03204
  2 Au   -0.00904    0.00899    0.00052
  3 Pd    0.02135    0.01280    0.00765
  4 Au    0.01542   -0.03633   -0.01007
  5 Au    0.03965   -0.00085   -0.00608
  6 Pd   -0.00383   -0.02092    0.01938
  7 Pd    0.01229   -0.00560    0.03850
  8 Pd   -0.02473    0.01086    0.00007
  9 Pd   -0.05412    0.02369    0.01296
 10 Pd   -0.01543    0.01407   -0.00096
 11 Pd   -0.00193   -0.00383   -0.01830
 12 Pd    0.00614    0.00856    0.04474
 13 Pd    0.00231   -0.02588    0.06097
 14 Pd    0.03233   -0.00361   -0.03557
 15 Pd    0.05715   -0.02596   -0.01766
 16 Pd   -0.00610    0.02305   -0.01101
 17 Au   -0.03094   -0.00000   -0.04346
 18 Au   -0.00163    0.00007   -0.01331
 19 Pd   -0.00422    0.01196    0.00011
 20 Pd   -0.00592    0.00856   -0.02810
 21 Pd   -0.01906    0.00466   -0.02060
 22 Au    0.00964   -0.00227   -0.02542
 23 Pd    0.01546    0.00046    0.03045
 24 Pd    0.00417    0.00862   -0.01275
 25 Pd    0.00377    0.00500   -0.01388
 26 Pd   -0.00394   -0.00165    0.01731
 27 Pd   -0.02963   -0.01250    0.01801
 28 Pd    0.05397    0.00216    0.05117
 29 Pd    0.00689   -0.04661    0.05095
 30 Pd    0.02186   -0.00078    0.02647
 31 Pd    0.01164   -0.00685    0.01067
 32 Au   -0.02892    0.03444    0.00692
 33 Pd   -0.04052    0.05242   -0.01928
 34 Au   -0.00366   -0.00020   -0.00229
 35 Pd   -0.01706    0.01061   -0.01973
 36 Au    0.00231   -0.00477    0.02484
 37 Pd    0.01089   -0.00691    0.03376
 38 Pd    0.01058   -0.03921   -0.02888
 39 Pd    0.02885   -0.03583    0.03268
 40 Pd   -0.01769    0.02514   -0.01170
 41 Pd   -0.03049    0.01853   -0.01082
 42 Au   -0.01147    0.00148   -0.00934
 43 Pd    0.00613    0.00965   -0.00062
 44 Pd    0.00304    0.00659   -0.03477
 45 Pd   -0.01392    0.00965   -0.02519
 46 Au    0.01308   -0.01093   -0.04513
 47 Pd    0.01144   -0.01685    0.02481

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357167   -0.044297   10.075946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.146234    2.143576   10.078576    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579403    4.037537   10.698311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763254    1.831096   10.843216    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.304253    3.693858   11.453392    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459451    1.440397   11.459832    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952875    3.320553   12.488866    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161294    1.130499   12.480318    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686962    2.930069   13.271618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901382    0.761735   13.281876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376860    2.557749   14.054069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586251    0.400926   14.077732    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090412    2.189663   14.914309    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280219    0.033008   14.936648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792629    1.830400   15.723534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572334    4.009730   15.713885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490822    1.436294   16.531956    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298737    3.644117   16.524660    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189682    1.074419   17.552655    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011512    3.273024   17.445752    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910809    0.737565   18.168275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696563    2.914948   18.161386    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580323    0.381202   19.035338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320707    2.602919   18.970694    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860305    4.363359   10.093736    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671521    6.610887   10.102904    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193380    8.429161   10.834599    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368794    6.251761   10.808231    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832887    8.065567   11.536570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076414    5.887905   11.506226    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518469    7.718995   12.473980    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752515    5.496744   12.465890    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.251926    7.328668   13.269578    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487018    5.100665   13.262955    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971269    6.967272   14.064505    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178053    4.744773   14.062088    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691848    6.596450   14.945611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864016    4.367165   14.926901    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392824    6.236936   15.747214    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171927    8.448273   15.743351    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110180    5.849707   16.543367    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890511    8.063369   16.555487    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771937    5.482735   17.564694    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588971    7.680688   17.472139    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486528    5.129797   18.180085    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290721    7.318105   18.169092    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172290    4.788471   19.041456    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.917175    7.020064   18.965180    ( 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 05:35:18  -137.938114  -3.14
iter:   2 05:36:42  -138.841653  -3.19  -2.80
iter:   3 05:38:09  -137.889626  -3.46  -2.25
iter:   4 05:39:35  -137.861503  -4.57  -2.94
iter:   5 05:41:01  -137.858742c -5.21  -3.36
iter:   6 05:42:28  -137.857852c -5.35  -3.47
iter:   7 05:43:55  -137.857670c -5.39  -3.63
iter:   8 05:45:20  -137.857879c -5.69  -3.82
iter:   9 05:46:44  -137.857774c -6.10  -3.94
iter:  10 05:48:09  -137.857528c -6.05  -4.08c
iter:  11 05:49:35  -137.858011c -6.52  -4.26c
iter:  12 05:51:00  -137.857479c -6.54  -3.97
iter:  13 05:52:25  -137.857479c -7.04  -4.41c
iter:  14 05:53:49  -137.857424c -7.12  -4.51c
iter:  15 05:55:14  -137.857432c -7.22  -4.64c
iter:  16 05:56:34  -137.857449c -7.50c -4.72c

Converged after 16 iterations.

Dipole moment: (-155.680300, 0.225861, -0.093885) |e|*Ang

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

Kinetic:       -244.319144
Potential:      +43.304891
External:        +0.000000
XC:             +67.622851
Entropy (-ST):   -2.536498
Local:           -3.197798
--------------------------
Free energy:   -139.125698
Extrapolated:  -137.857449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40460    1.47996
  0   355     -0.38790    1.41318
  0   356     -0.37842    1.37310
  0   357     -0.34646    1.22814

  1   354     -0.34944    1.24221
  1   355     -0.33667    1.18124
  1   356     -0.33341    1.16543
  1   357     -0.28131    0.90676


Fermi level: -0.30001

No gap

Forces in eV/Ang:
  0 Pd   -0.00200   -0.00778   -0.00281
  1 Pd    0.00600   -0.00871   -0.00320
  2 Au   -0.00562   -0.00035   -0.00386
  3 Pd   -0.00312   -0.00543    0.00808
  4 Au    0.00436   -0.01027   -0.00374
  5 Au    0.01496    0.00043   -0.00191
  6 Pd    0.00570   -0.01147   -0.00182
  7 Pd    0.00456   -0.00185    0.01238
  8 Pd   -0.01071    0.00136    0.00681
  9 Pd   -0.01242    0.01007    0.01122
 10 Pd   -0.00434   -0.00327   -0.00142
 11 Pd    0.00555    0.00762    0.00280
 12 Pd    0.00700   -0.00003    0.01618
 13 Pd   -0.00063   -0.00224    0.02711
 14 Pd    0.00759    0.00136   -0.01598
 15 Pd    0.00888   -0.00868   -0.02676
 16 Pd   -0.01283    0.00426    0.00014
 17 Au   -0.00826   -0.00107   -0.01034
 18 Au    0.00110    0.00373   -0.00300
 19 Pd    0.00620    0.00177   -0.00128
 20 Pd   -0.00069    0.00309   -0.01132
 21 Pd   -0.00075    0.00602   -0.01324
 22 Au    0.00245    0.00352   -0.02193
 23 Pd    0.00579    0.00150    0.00857
 24 Pd   -0.00010    0.00444    0.00809
 25 Pd    0.00065    0.00496    0.00362
 26 Pd    0.01036   -0.00264    0.01747
 27 Pd   -0.00002   -0.00163    0.01180
 28 Pd    0.01131    0.00903    0.02944
 29 Pd   -0.00206   -0.01608    0.03270
 30 Pd    0.00881    0.00178    0.00043
 31 Pd   -0.00108   -0.00567   -0.00713
 32 Au   -0.00313    0.01475    0.00820
 33 Pd   -0.01578    0.01489   -0.00300
 34 Au   -0.00439    0.00074    0.00479
 35 Pd   -0.00756   -0.00517   -0.00474
 36 Au    0.00078    0.00237    0.00682
 37 Pd   -0.00278   -0.01212    0.00662
 38 Pd    0.00156   -0.00916   -0.01794
 39 Pd    0.00396   -0.00452    0.00615
 40 Pd   -0.00832    0.01050   -0.00169
 41 Pd   -0.01088    0.01482    0.00717
 42 Au   -0.00292    0.00103   -0.00371
 43 Pd    0.00317   -0.00047    0.00116
 44 Pd   -0.00871   -0.00072   -0.01824
 45 Pd   -0.00202    0.00288   -0.00568
 46 Au    0.00806   -0.00319   -0.02823
 47 Pd    0.00381   -0.00758    0.00419

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.363    34.362   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.778   139.778   1.1% |
Hamiltonian:                                21.740     0.127   0.0% |
 Atomic:                                     3.010     1.092   0.0% |
  XC Correction:                             1.918     1.918   0.0% |
 Calculate atomic Hamiltonians:             12.322    12.322   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 6.213     6.213   0.1% |
LCAO initialization:                       136.908     0.493   0.0% |
 LCAO eigensolver:                           9.029     0.003   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.067     0.067   0.0% |
  Orbital Layouts:                           0.763     0.763   0.0% |
  Potential matrix:                          8.035     8.035   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             125.537   125.537   1.0% |
 Set positions (LCAO WFS):                   1.849     0.452   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.976     0.976   0.0% |
  ST tci:                                    0.334     0.334   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.845     0.845   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               11845.441   201.912   1.6% ||
 Davidson:                               10225.557  1899.829  15.5% |-----|
  Apply H:                                1068.673  1053.256   8.6% |--|
   HMM T:                                   15.417    15.417   0.1% |
  Subspace diag:                          1764.525     0.042   0.0% |
   calc_h_matrix:                         1312.383   264.437   2.2% ||
    Apply H:                              1047.947  1032.585   8.4% |--|
     HMM T:                                 15.361    15.361   0.1% |
   diagonalize:                             34.234    34.234   0.3% |
   rotate_psi:                             417.866   417.866   3.4% ||
  calc. matrices:                         3871.409  1752.929  14.3% |-----|
   Apply H:                               2118.480  2087.917  17.1% |------|
    HMM T:                                  30.563    30.563   0.2% |
  diagonalize:                             886.019   886.019   7.2% |--|
  rotate_psi:                              735.102   735.102   6.0% |-|
 Density:                                  899.128     0.009   0.0% |
  Atomic density matrices:                   2.274     2.274   0.0% |
  Mix:                                     329.289   329.289   2.7% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          567.379   567.371   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              483.564     2.637   0.0% |
  Atomic:                                   77.790    35.980   0.3% |
   XC Correction:                           41.810    41.810   0.3% |
  Calculate atomic Hamiltonians:           263.834   263.834   2.2% ||
  Communicate:                               0.037     0.037   0.0% |
  Poisson:                                   1.186     1.186   0.0% |
  XC 3D grid:                              138.079   138.079   1.1% |
 Orthonormalize:                            35.280     0.003   0.0% |
  calc_s_matrix:                             5.717     5.717   0.0% |
  inverse-cholesky:                          0.550     0.550   0.0% |
  projections:                              19.909    19.909   0.2% |
  rotate_psi_s:                              9.100     9.100   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.959    59.959   0.5% |
-------------------------------------------------------------------
Total:                                             12239.076 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 05:56:57 2023
