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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 03:33:06 2023
Arch:   x86_64
Pid:    31783
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: -8766591.846592

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.32 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:35:08  -143.989965
iter:   2 03:35:57  -135.091171  -1.31  -1.20
iter:   3 03:36:46  -144.665783  -1.42  -1.27
iter:   4 03:37:35  -131.506970  -1.29  -1.23
iter:   5 03:38:25  -122.857544  -0.67  -1.33
iter:   6 03:39:16  -116.625919  -1.74  -1.68
iter:   7 03:40:05  -113.208520  -2.00  -1.78
iter:   8 03:40:55  -111.981703  -2.12  -1.84
iter:   9 03:41:43  -111.824023  -2.21  -1.97
iter:  10 03:42:32  -112.552781  -2.71  -2.11
iter:  11 03:43:20  -111.729741  -2.99  -2.09
iter:  12 03:44:10  -111.494980  -3.32  -2.19
iter:  13 03:44:59  -111.320578  -2.98  -2.27
iter:  14 03:45:49  -111.257969c -3.01  -2.42
iter:  15 03:46:39  -111.239597c -3.52  -2.57
iter:  16 03:47:29  -111.223328c -3.85  -2.69
iter:  17 03:48:18  -111.188165c -3.92  -2.70
iter:  18 03:49:07  -111.188034c -4.36  -2.92
iter:  19 03:49:59  -111.187081c -4.39  -2.99
iter:  20 03:50:47  -111.183546c -4.48  -3.03
iter:  21 03:51:36  -111.184521c -5.08  -3.31
iter:  22 03:52:26  -111.183045c -5.35  -3.37
iter:  23 03:53:16  -111.185381c -5.69  -3.60
iter:  24 03:54:06  -111.182853c -5.65  -3.45
iter:  25 03:54:55  -111.182908c -6.28  -3.80
iter:  26 03:55:45  -111.182806c -6.34  -3.86
iter:  27 03:56:36  -111.182875c -6.58  -3.95
iter:  28 03:57:25  -111.182819c -6.49  -4.07c
iter:  29 03:58:15  -111.182870c -6.78  -4.21c
iter:  30 03:59:06  -111.182865c -7.35  -4.31c
iter:  31 03:59:57  -111.182930c -7.41c -4.40c

Converged after 31 iterations.

Dipole moment: (-0.426137, -0.262202, -0.059083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -177.810548
Potential:      +17.898961
External:        +0.000000
XC:             +52.356289
Entropy (-ST):   -2.084797
Local:           -2.585234
--------------------------
Free energy:   -112.225329
Extrapolated:  -111.182930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41669    1.47707
  0   288     -0.39118    1.37277
  0   289     -0.37981    1.32283
  0   290     -0.33382    1.10446

  1   287     -0.39995    1.40993
  1   288     -0.37825    1.31582
  1   289     -0.35775    1.22081
  1   290     -0.31765    1.02398


Fermi level: -0.31285

No gap

Forces in eV/Ang:
  0 Pd    0.25842    0.08256    0.61518
  1 Pd   -0.07189   -0.08471    0.28266
  2 Pd    0.17705    0.24249   -0.07889
  3 Au    0.18018   -0.24509   -0.74512
  4 Pd   -0.18741    0.02429   -0.28029
  5 Pd    0.22531   -0.12066   -0.29233
  6 Au   -0.48277    0.19915   -0.00640
  7 Pd   -0.24079   -0.09217   -0.09135
  8 Au    0.25521   -0.05009    0.07503
  9 Pd   -0.04175   -0.32366    0.11809
 10 Pd    0.32616   -0.05429   -0.17554
 11 Pd    0.07584   -0.28533   -0.06699
 12 Pd   -0.10087    0.12048   -0.09972
 13 Pd   -0.11630   -0.11251   -0.33583
 14 Pd   -0.22340   -0.02503    0.11820
 15 Au    0.01062    0.12782    0.20594
 16 Au   -0.26245   -0.27144   -0.26722
 17 Pd    0.35346    0.31701   -0.10529
 18 Au    0.52087    0.19803    0.31216
 19 Pd    0.17573    0.09616    0.17695
 20 Pd    0.28688    0.03167    0.16718
 21 Pd   -0.34273   -0.02754    0.10855
 22 Pd   -0.31980   -0.14278    0.05392
 23 Au   -0.01569    0.47267    0.59090
 24 Pd   -0.01930    0.18434    0.02428
 25 Pd   -0.13281   -0.15565    0.09163
 26 Pd   -0.00337   -0.11380    0.05821
 27 Pd   -0.18011    0.09389   -0.30521
 28 Pd   -0.02961    0.25845   -0.17113
 29 Pd    0.31128    0.09342   -0.25827
 30 Pd   -0.06914    0.13433    0.09459
 31 Au    0.06668    0.12786   -0.20146
 32 Pd   -0.35918    0.00611    0.11956
 33 Pd    0.15775   -0.00554   -0.02341
 34 Pd   -0.07821   -0.45661   -0.05294
 35 Pd    0.03465   -0.19127    0.48484
 36 Pd    0.03836    0.15915    0.01569
 37 Pd   -0.06166    0.03249   -0.33635
 38 Au   -0.11517   -0.25633    0.08920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305491    0.008256   10.130531    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067292    2.189741   10.097280    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605105    4.054304   10.880351    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810586    1.807334   10.813727    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260908    3.666116   11.679436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507347    1.453408   11.678232    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.923620    3.317233   12.526050    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152986    1.089889   12.517554    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715504    2.925941   13.353418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890976    0.700372   13.357723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414849    2.559151   14.147586    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594984    0.337836   14.158441    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064394    2.210260   14.974393    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268019   -0.011251   14.950783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770228    1.829341   15.815411    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588462    4.042837   15.824185    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.458571    1.438330   16.596094    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314995    3.695387   16.612287    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.229152    1.118909   17.473257    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989470    3.306934   17.459736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923840    0.735904   18.277984    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655711    2.928195   18.272121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555420    0.352091   19.085884    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380664    2.611848   19.139581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867384    4.414858   10.071442    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650866    6.579071   10.078177    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381895    6.216888   10.894060    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056470    5.871287   11.676943    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763769    5.521375   12.509576    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515944    5.138503   13.320088    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170152    4.776226   14.174600    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670815    6.607422   14.964219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833396    4.397034   14.996321    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398007    6.227713   15.801250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066660    5.816238   16.617522    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770195    5.476403   17.490525    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488653    5.145076   18.262835    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170899    4.766041   19.046857    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960381    6.935372   19.089412    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:01:10  -119.905237  -1.33
iter:   2 04:02:03  -163.032917  -1.04  -1.73
iter:   3 04:02:52  -116.531247  -1.65  -1.36
iter:   4 04:03:40  -112.395340  -2.10  -1.93
iter:   5 04:04:29  -111.870112  -2.78  -2.25
iter:   6 04:05:19  -111.744923  -2.86  -2.38
iter:   7 04:06:09  -111.768084c -3.06  -2.42
iter:   8 04:07:02  -111.546283c -3.80  -2.42
iter:   9 04:07:50  -111.535610c -3.73  -2.71
iter:  10 04:08:41  -111.518224c -3.93  -2.79
iter:  11 04:09:31  -111.513918c -4.48  -2.94
iter:  12 04:10:20  -111.511528c -4.58  -3.01
iter:  13 04:11:09  -111.527913c -4.75  -3.08
iter:  14 04:11:58  -111.509118c -4.46  -2.97
iter:  15 04:12:48  -111.509512c -4.90  -3.30
iter:  16 04:13:38  -111.508780c -5.37  -3.44
iter:  17 04:14:29  -111.508396c -5.29  -3.54
iter:  18 04:15:21  -111.507937c -5.39  -3.65
iter:  19 04:16:11  -111.507934c -5.73  -3.81
iter:  20 04:17:01  -111.507672c -6.13  -3.87
iter:  21 04:17:50  -111.507924c -6.56  -3.96
iter:  22 04:18:42  -111.507589c -6.42  -3.90
iter:  23 04:19:33  -111.507550c -6.60  -4.05c
iter:  24 04:20:23  -111.507583c -6.73  -4.11c
iter:  25 04:21:15  -111.507639c -6.76  -4.17c
iter:  26 04:22:05  -111.507700c -6.87  -4.34c
iter:  27 04:22:55  -111.507621c -7.21  -4.45c
iter:  28 04:23:45  -111.507702c -6.95  -4.27c
iter:  29 04:24:36  -111.507641c -7.37  -4.48c
iter:  30 04:25:28  -111.507611c -7.45c -4.68c

Converged after 30 iterations.

Dipole moment: (-0.368001, 0.230187, -0.116200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.664460
Potential:      +28.090414
External:        +0.000000
XC:             +53.716760
Entropy (-ST):   -2.080746
Local:           -2.609951
--------------------------
Free energy:   -112.547984
Extrapolated:  -111.507611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42392    1.45691
  0   288     -0.39833    1.35001
  0   289     -0.39442    1.33273
  0   290     -0.35014    1.12387

  1   287     -0.41125    1.40536
  1   288     -0.38924    1.30954
  1   289     -0.36733    1.20740
  1   290     -0.32667    1.00715


Fermi level: -0.32524

No gap

Forces in eV/Ang:
  0 Pd    0.15870    0.04247    0.23324
  1 Pd    0.01115   -0.03392    0.17767
  2 Pd   -0.01157    0.01350   -0.02797
  3 Au    0.08359   -0.01438   -0.20085
  4 Pd   -0.12638    0.00050   -0.23462
  5 Pd   -0.07170    0.03757   -0.19336
  6 Au    0.10549   -0.03530   -0.04801
  7 Pd   -0.01060    0.04049    0.06846
  8 Au   -0.07242   -0.05644   -0.12866
  9 Pd    0.06559    0.16222   -0.18100
 10 Pd    0.06320    0.03013   -0.02819
 11 Pd    0.00266   -0.00027   -0.15744
 12 Pd   -0.05971   -0.03095   -0.02930
 13 Pd    0.02326   -0.01094    0.01198
 14 Pd   -0.08385    0.06869   -0.02621
 15 Au    0.01423    0.02662    0.02548
 16 Au    0.23100    0.06438    0.14557
 17 Pd   -0.04839   -0.17949    0.01676
 18 Au   -0.05105    0.06118    0.20748
 19 Pd    0.12796    0.01872    0.17524
 20 Pd    0.13334   -0.06133    0.10447
 21 Pd   -0.01521   -0.05791    0.10922
 22 Pd    0.00346    0.06453    0.00624
 23 Au   -0.10914    0.04410    0.09032
 24 Pd    0.00187   -0.04660    0.08189
 25 Pd    0.04940   -0.01847    0.02603
 26 Pd   -0.00908    0.05284   -0.09428
 27 Pd   -0.18025   -0.06465   -0.15972
 28 Pd   -0.06782   -0.10643    0.00452
 29 Pd    0.06339   -0.08878    0.00920
 30 Pd   -0.07515    0.06485   -0.07910
 31 Au   -0.09462   -0.11376    0.09405
 32 Pd    0.03558    0.02332   -0.01959
 33 Pd   -0.05538   -0.04179   -0.04703
 34 Pd    0.17682    0.13820   -0.02483
 35 Pd    0.03993    0.01608    0.22136
 36 Pd   -0.02920    0.03552    0.03075
 37 Pd   -0.03411    0.01965   -0.11481
 38 Au   -0.18587   -0.06779   -0.08359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328328    0.014642   10.168922    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067050    2.184254   10.122711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607457    4.060768   10.875642    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823518    1.800720   10.776251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243099    3.666669   11.647760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504043    1.455086   11.650868    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925379    3.317415   12.520613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146877    1.092474   12.523247    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712734    2.918676   13.340738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897368    0.711662   13.340142    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.428521    2.561368   14.140871    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596833    0.331955   14.139669    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055727    2.209311   14.969110    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268205   -0.014767   14.945220    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756380    1.836419   15.814938    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590252    4.048400   15.831224    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478718    1.439879   16.606702    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316895    3.682052   16.611981    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.234191    1.129731   17.502588    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007215    3.310975   17.482731    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944458    0.729776   18.292958    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.647001    2.921230   18.286417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549245    0.356295   19.087679    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368280    2.626414   19.161680    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867194    4.413488   10.080989    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653602    6.573837   10.082932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380822    6.220393   10.884835    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032857    5.866068   11.653034    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755666    5.514912   12.506567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.529332    5.130607   13.315809    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160428    4.786148   14.167797    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661725    6.597472   14.970482    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.829963    4.399737   14.996608    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395122    6.222981   15.795573    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084597    5.822147   16.613692    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775318    5.474257   17.524930    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486212    5.152265   18.266555    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165865    4.768878   19.027272    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.937478    6.922623   19.082003    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:26:44  -115.084007  -1.88
iter:   2 04:27:36  -135.923329  -1.42  -1.93
iter:   3 04:28:28  -113.998439  -1.98  -1.56
iter:   4 04:29:17  -112.001188  -2.54  -2.12
iter:   5 04:30:08  -111.685971  -3.19  -2.48
iter:   6 04:30:59  -111.681259  -3.97  -2.71
iter:   7 04:31:50  -111.616541c -3.71  -2.74
iter:   8 04:32:42  -111.610210c -4.47  -3.00
iter:   9 04:33:31  -111.605863c -4.29  -3.06
iter:  10 04:34:22  -111.604204c -4.88  -3.19
iter:  11 04:35:11  -111.603773c -5.21  -3.28
iter:  12 04:36:03  -111.603858c -4.84  -3.34
iter:  13 04:36:51  -111.602262c -5.54  -3.38
iter:  14 04:37:41  -111.602060c -5.56  -3.65
iter:  15 04:38:33  -111.601752c -5.82  -3.65
iter:  16 04:39:22  -111.601551c -5.95  -3.81
iter:  17 04:40:13  -111.601563c -6.07  -4.05c
iter:  18 04:41:06  -111.601536c -6.51  -4.14c
iter:  19 04:41:56  -111.601487c -6.91  -4.21c
iter:  20 04:42:47  -111.601582c -6.96  -4.27c
iter:  21 04:43:36  -111.601494c -6.92  -4.26c
iter:  22 04:44:28  -111.601513c -7.19  -4.45c
iter:  23 04:45:18  -111.601514c -7.43c -4.56c

Converged after 23 iterations.

Dipole moment: (0.278155, 0.842243, -0.186613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -192.347345
Potential:      +30.220669
External:        +0.000000
XC:             +54.161689
Entropy (-ST):   -2.067974
Local:           -2.602539
--------------------------
Free energy:   -112.635501
Extrapolated:  -111.601514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43116    1.45081
  0   288     -0.40428    1.33757
  0   289     -0.39968    1.31704
  0   290     -0.36067    1.13251

  1   287     -0.41795    1.39666
  1   288     -0.39782    1.30863
  1   289     -0.37222    1.18873
  1   290     -0.33163    0.98810


Fermi level: -0.33401

No gap

Forces in eV/Ang:
  0 Pd    0.09637    0.00266    0.02820
  1 Pd    0.04114   -0.01816    0.06979
  2 Pd   -0.05719   -0.01517   -0.03451
  3 Au    0.04398    0.01316   -0.13430
  4 Pd   -0.01631   -0.02854   -0.13333
  5 Pd   -0.07322    0.06211   -0.10242
  6 Au    0.02915   -0.00285    0.02596
  7 Pd    0.02111    0.02815    0.14196
  8 Au    0.00326   -0.00945   -0.05240
  9 Pd   -0.00523    0.04312   -0.05018
 10 Pd   -0.08881    0.01483   -0.02487
 11 Pd    0.00882    0.12423   -0.01891
 12 Pd    0.02425   -0.04178    0.05199
 13 Pd    0.00275    0.00513    0.02240
 14 Pd    0.03574   -0.00443   -0.02157
 15 Au   -0.03541   -0.09572   -0.00769
 16 Au    0.03714    0.04532    0.03036
 17 Pd    0.00197   -0.06484    0.01600
 18 Au    0.06393    0.03266    0.12407
 19 Pd    0.02253   -0.00110    0.07977
 20 Pd   -0.00809   -0.04400    0.02074
 21 Pd    0.07699   -0.02332    0.06046
 22 Pd    0.05591    0.04888   -0.00903
 23 Au   -0.09831    0.00612    0.05732
 24 Pd    0.01458   -0.07019    0.03135
 25 Pd    0.08767    0.01033    0.02419
 26 Pd   -0.04972    0.05398   -0.11918
 27 Pd   -0.08749   -0.09198   -0.02950
 28 Pd   -0.00729   -0.03135    0.04235
 29 Pd   -0.09046   -0.02250    0.00845
 30 Pd    0.02941   -0.01288   -0.06557
 31 Au   -0.05078    0.00692    0.04358
 32 Pd    0.03887   -0.03015   -0.00224
 33 Pd    0.02775    0.04731   -0.03076
 34 Pd    0.06424    0.06043   -0.06612
 35 Pd    0.04841    0.04036    0.11689
 36 Pd   -0.00805   -0.01777    0.03640
 37 Pd   -0.05732   -0.01921   -0.05536
 38 Au   -0.13931    0.00673    0.00425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354775    0.018432   10.194907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072455    2.178413   10.146356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601583    4.063645   10.867661    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837250    1.797448   10.732917    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231645    3.662782   11.612003    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494073    1.463897   11.621372    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925127    3.319274   12.522422    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145067    1.096752   12.546162    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715018    2.913870   13.328665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898563    0.719000   13.327002    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423831    2.563887   14.132513    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599744    0.345527   14.128791    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054974    2.203892   14.973923    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267398   -0.016593   14.942755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.754023    1.838188   15.812772    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585637    4.037311   15.835059    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489236    1.444384   16.612452    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321878    3.670524   16.613137    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251743    1.141115   17.536379    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019466    3.313438   17.505785    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.954369    0.721030   18.303771    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651608    2.914667   18.302398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551855    0.363805   19.087589    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348277    2.638244   19.185576    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869139    4.404270   10.089740    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666599    6.571663   10.089493    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372755    6.228740   10.863678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008347    5.851018   11.635893    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751097    5.510509   12.509982    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.524113    5.125163   13.312568    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160414    4.789498   14.156190    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651191    6.596127   14.977319    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.830580    4.396229   14.997711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400022    6.228342   15.788413    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100473    5.828577   16.601499    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785094    5.477476   17.561506    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484467    5.154092   18.273739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154458    4.767392   19.007489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.906031    6.915878   19.080796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:46:32  -114.055551  -1.95
iter:   2 04:47:23  -128.818567  -1.60  -2.02
iter:   3 04:48:15  -113.290522  -2.11  -1.65
iter:   4 04:49:06  -111.872717  -2.71  -2.19
iter:   5 04:49:55  -111.699683  -3.34  -2.58
iter:   6 04:50:46  -111.715377c -3.93  -2.82
iter:   7 04:51:36  -111.671902c -4.25  -2.79
iter:   8 04:52:26  -111.659715c -4.21  -3.01
iter:   9 04:53:17  -111.658843c -4.66  -3.20
iter:  10 04:54:06  -111.657869c -5.13  -3.27
iter:  11 04:55:00  -111.657517c -5.32  -3.36
iter:  12 04:55:52  -111.655993c -5.00  -3.44
iter:  13 04:56:45  -111.656043c -5.61  -3.68
iter:  14 04:57:37  -111.655957c -5.96  -3.82
iter:  15 04:58:28  -111.655845c -5.78  -3.80
iter:  16 04:59:21  -111.655783c -6.36  -4.11c
iter:  17 05:00:13  -111.655812c -6.54  -4.16c
iter:  18 05:01:06  -111.655786c -6.51  -4.18c
iter:  19 05:01:58  -111.655749c -6.82  -4.36c
iter:  20 05:02:50  -111.655771c -7.19  -4.51c
iter:  21 05:03:43  -111.655737c -7.19  -4.55c
iter:  22 05:04:39  -111.655768c -7.52c -4.76c

Converged after 22 iterations.

Dipole moment: (0.714014, 1.161341, -0.218860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.563166
Potential:      +32.842260
External:        +0.000000
XC:             +54.681705
Entropy (-ST):   -2.051307
Local:           -2.590913
--------------------------
Free energy:   -112.681422
Extrapolated:  -111.655768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44176    1.44833
  0   288     -0.41304    1.32658
  0   289     -0.40629    1.29615
  0   290     -0.37237    1.13487

  1   287     -0.42817    1.39243
  1   288     -0.40855    1.30642
  1   289     -0.37916    1.16802
  1   290     -0.33883    0.96799


Fermi level: -0.34524

No gap

Forces in eV/Ang:
  0 Pd    0.03744   -0.02123   -0.03132
  1 Pd    0.05120   -0.01881   -0.00914
  2 Pd   -0.03938   -0.01546   -0.04810
  3 Au   -0.00601    0.02315   -0.06056
  4 Pd   -0.00155   -0.01643   -0.03499
  5 Pd    0.01397   -0.00108   -0.04373
  6 Au    0.02297   -0.02073    0.05429
  7 Pd   -0.01818   -0.00673    0.07342
  8 Au   -0.04271    0.01838   -0.04698
  9 Pd   -0.00253   -0.00102    0.01656
 10 Pd   -0.05269    0.03451   -0.01180
 11 Pd   -0.00965    0.03282   -0.01351
 12 Pd    0.02140   -0.00085    0.07916
 13 Pd   -0.02520    0.01608    0.03622
 14 Pd    0.03986   -0.04277    0.00556
 15 Au   -0.01622    0.01716    0.00835
 16 Au    0.03054    0.01608    0.00734
 17 Pd   -0.00588    0.01932   -0.02497
 18 Au    0.00281    0.01128    0.07515
 19 Pd    0.02279    0.02147    0.00387
 20 Pd   -0.01210   -0.01472   -0.01777
 21 Pd    0.04480    0.00960    0.01515
 22 Pd    0.01689   -0.00083   -0.02127
 23 Au   -0.03071   -0.03052    0.01663
 24 Pd    0.01292   -0.02954   -0.01083
 25 Pd    0.04730    0.01657    0.01055
 26 Pd   -0.02729    0.01699   -0.05337
 27 Pd   -0.01798   -0.00897    0.01178
 28 Pd   -0.00220    0.00926    0.02719
 29 Pd   -0.04344    0.06031   -0.01841
 30 Pd   -0.01522   -0.03535   -0.03821
 31 Au    0.02280   -0.00516    0.04846
 32 Pd    0.04209   -0.04208    0.03272
 33 Pd    0.00356   -0.01801   -0.01733
 34 Pd    0.01575    0.00485   -0.04594
 35 Pd    0.01510    0.01771    0.02476
 36 Pd    0.01431   -0.02041   -0.01989
 37 Pd   -0.05439   -0.03436   -0.00347
 38 Au   -0.05070    0.04014    0.04369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369966    0.017435   10.203278    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080674    2.173482   10.154810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595388    4.063577   10.858269    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841856    1.798458   10.707438    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225895    3.659684   11.593670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493620    1.465861   11.603899    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927440    3.317310   12.529649    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140791    1.097008   12.562469    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709849    2.914179   13.317713    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899254    0.721439   13.324029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.417889    2.569452   14.127582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599525    0.352000   14.121657    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056398    2.202585   14.985144    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263488   -0.015517   14.945716    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756667    1.833578   15.813204    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582524    4.037982   15.838516    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498112    1.447331   16.615692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323288    3.669311   16.609698    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258196    1.147302   17.559549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028317    3.317748   17.515348    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958437    0.716120   18.306277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657054    2.913420   18.310507    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553334    0.365769   19.084975    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.337483    2.639835   19.197879    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871335    4.398147   10.091685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676392    6.572405   10.093375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366861    6.233345   10.850040    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996388    5.845617   11.629544    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748550    5.510420   12.513816    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519253    5.131343   13.308114    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156879    4.787015   14.147379    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650724    6.594053   14.986084    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835334    4.389918   15.002803    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401670    6.226526   15.783472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108717    5.830616   16.591549    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790318    5.480020   17.579420    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485784    5.152999   18.273262    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143353    4.762716   18.998885    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888083    6.917562   19.085765    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:05:58  -112.036848  -2.48
iter:   2 05:06:51  -111.964477  -2.70  -2.40
iter:   3 05:07:46  -111.715730  -3.45  -2.53
iter:   4 05:08:39  -111.727238c -3.98  -2.85
iter:   5 05:09:31  -111.677105c -4.45  -2.78
iter:   6 05:10:20  -111.673404c -4.46  -3.23
iter:   7 05:11:09  -111.672531c -4.95  -3.40
iter:   8 05:11:59  -111.672230c -5.32  -3.49
iter:   9 05:12:50  -111.672019c -5.39  -3.59
iter:  10 05:13:39  -111.672430c -5.64  -3.82
iter:  11 05:14:31  -111.672101c -5.86  -3.64
iter:  12 05:15:20  -111.672016c -6.22  -3.91
iter:  13 05:16:09  -111.671752c -6.41  -4.05c
iter:  14 05:17:00  -111.671728c -6.28  -4.10c
iter:  15 05:17:50  -111.671666c -6.65  -4.35c
iter:  16 05:18:41  -111.671653c -7.01  -4.47c
iter:  17 05:19:33  -111.671727c -7.19  -4.55c
iter:  18 05:20:24  -111.671647c -7.45c -4.44c

Converged after 18 iterations.

Dipole moment: (0.730771, 1.114177, -0.209623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.274392
Potential:      +34.230838
External:        +0.000000
XC:             +54.981741
Entropy (-ST):   -2.043072
Local:           -2.588298
--------------------------
Free energy:   -112.693184
Extrapolated:  -111.671647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44775    1.44708
  0   288     -0.41813    1.32119
  0   289     -0.41015    1.28493
  0   290     -0.37785    1.13078

  1   287     -0.43402    1.39050
  1   288     -0.41468    1.30561
  1   289     -0.38323    1.15714
  1   290     -0.34417    0.96318


Fermi level: -0.35154

No gap

Forces in eV/Ang:
  0 Pd    0.01326   -0.02625   -0.03491
  1 Pd    0.02306   -0.01066   -0.01303
  2 Pd   -0.00297   -0.00644   -0.02445
  3 Au    0.00125    0.00437   -0.00954
  4 Pd    0.01314   -0.00409    0.01610
  5 Pd    0.02229   -0.01745    0.00052
  6 Au   -0.02042   -0.01504    0.01924
  7 Pd   -0.00950   -0.00312   -0.00092
  8 Au    0.00221    0.02061   -0.01743
  9 Pd   -0.01658   -0.00926    0.03979
 10 Pd   -0.04463    0.03278   -0.00304
 11 Pd   -0.00114    0.00796   -0.00038
 12 Pd    0.00397   -0.00602    0.06632
 13 Pd   -0.00459   -0.00034    0.03681
 14 Pd    0.05693   -0.02953    0.01282
 15 Au   -0.00774   -0.00658   -0.01396
 16 Au   -0.00668    0.00940   -0.01084
 17 Pd   -0.00255    0.02517   -0.01790
 18 Au   -0.00633    0.01399    0.02974
 19 Pd    0.00207    0.00988   -0.01871
 20 Pd   -0.00383    0.01332   -0.02211
 21 Pd    0.01144    0.01232   -0.01838
 22 Pd   -0.01408   -0.02858   -0.03215
 23 Au    0.00279   -0.02475   -0.00034
 24 Pd   -0.00516    0.01569   -0.00717
 25 Pd   -0.00567    0.01178    0.00898
 26 Pd    0.00474   -0.00601   -0.00838
 27 Pd    0.03152    0.00516    0.02423
 28 Pd   -0.00804    0.02673    0.01396
 29 Pd   -0.02594    0.03384   -0.03468
 30 Pd   -0.00465   -0.02332   -0.01733
 31 Au   -0.01072    0.01856    0.02548
 32 Pd    0.01831   -0.01416    0.02384
 33 Pd    0.02841   -0.00402   -0.00878
 34 Pd   -0.00986   -0.01590    0.01058
 35 Pd   -0.01955    0.02139   -0.00390
 36 Pd    0.01343   -0.01312   -0.02162
 37 Pd   -0.01160   -0.01828    0.01058
 38 Au   -0.01080    0.00823    0.03943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374640    0.014214   10.200970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085005    2.171269   10.155189    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593730    4.062640   10.853627    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842981    1.799321   10.701627    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226105    3.658627   11.591668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495751    1.464362   11.600351    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.926253    3.314849   12.533068    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139046    1.096907   12.565605    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708662    2.916523   13.313108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897696    0.721671   13.327452    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411483    2.574526   14.126383    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599287    0.354321   14.119779    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056981    2.201424   14.995039    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262421   -0.015305   14.950975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763790    1.829508   15.814614    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581097    4.037355   15.837400    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500034    1.449454   16.615772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322739    3.671149   16.607091    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.257924    1.150135   17.567764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030497    3.319695   17.515334    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958978    0.716570   18.304339    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659621    2.914474   18.310086    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552200    0.363074   19.080650    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335494    2.636918   19.199868    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871138    4.398591   10.091460    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677766    6.574007   10.095158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366344    6.233746   10.846203    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997477    5.844961   11.630952    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746900    5.512964   12.516327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515286    5.136087   13.303436    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155441    4.783918   14.143353    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648966    6.595332   14.991235    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838820    4.387179   15.006388    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404987    6.225539   15.781382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109759    5.830002   16.590980    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789040    5.483245   17.582574    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487480    5.151239   18.270686    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139901    4.759743   18.998468    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.882989    6.918817   19.090965    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:21:42  -111.700694  -3.28
iter:   2 05:22:35  -111.940732  -3.62  -2.98
iter:   3 05:23:24  -111.688227c -3.95  -2.51
iter:   4 05:24:14  -111.677680c -4.74  -3.12
iter:   5 05:25:04  -111.677074c -5.29  -3.58
iter:   6 05:25:54  -111.676524c -5.44  -3.67
iter:   7 05:26:44  -111.676381c -5.68  -3.81
iter:   8 05:27:35  -111.676326c -6.04  -3.92
iter:   9 05:28:27  -111.676278c -6.19  -4.12c
iter:  10 05:29:18  -111.676514c -6.41  -4.19c
iter:  11 05:30:10  -111.676331c -6.83  -4.11c
iter:  12 05:31:01  -111.676269c -6.97  -4.43c
iter:  13 05:31:52  -111.676280c -7.08  -4.55c
iter:  14 05:32:43  -111.676252c -7.45c -4.74c

Converged after 14 iterations.

Dipole moment: (1.052327, 1.201656, -0.217421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.864467
Potential:      +34.731938
External:        +0.000000
XC:             +55.063513
Entropy (-ST):   -2.042273
Local:           -2.586100
--------------------------
Free energy:   -112.697389
Extrapolated:  -111.676252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44879    1.44736
  0   288     -0.41901    1.32072
  0   289     -0.41100    1.28437
  0   290     -0.37825    1.12794

  1   287     -0.43525    1.39161
  1   288     -0.41534    1.30420
  1   289     -0.38352    1.15379
  1   290     -0.34570    0.96592


Fermi level: -0.35252

No gap

Forces in eV/Ang:
  0 Pd    0.00236   -0.01526   -0.01798
  1 Pd    0.01024   -0.00400   -0.00588
  2 Pd    0.00962   -0.00366   -0.02088
  3 Au    0.00874   -0.00659    0.00439
  4 Pd    0.00787   -0.00079    0.01176
  5 Pd    0.01275   -0.01535    0.00102
  6 Au   -0.01492   -0.01029    0.00623
  7 Pd   -0.01813    0.00460    0.00082
  8 Au   -0.00156    0.00414   -0.01505
  9 Pd   -0.00806    0.00302    0.02479
 10 Pd    0.00002    0.00388   -0.00820
 11 Pd    0.00917   -0.00337   -0.00887
 12 Pd   -0.00940    0.00133    0.02116
 13 Pd   -0.00856    0.00410    0.01290
 14 Pd    0.02298   -0.01285   -0.00524
 15 Au   -0.00113    0.01508   -0.01788
 16 Au    0.00259   -0.00504   -0.01419
 17 Pd    0.00281    0.01582   -0.00798
 18 Au   -0.00977    0.01544    0.02163
 19 Pd    0.00327    0.00389   -0.01312
 20 Pd    0.00524    0.01326   -0.00722
 21 Pd   -0.00236    0.01069   -0.01102
 22 Pd   -0.01368   -0.02245   -0.02056
 23 Au    0.00420   -0.00725    0.00170
 24 Pd   -0.00739    0.00571    0.00319
 25 Pd   -0.00109    0.00892    0.01092
 26 Pd    0.01309   -0.00057   -0.00370
 27 Pd    0.02479    0.01076    0.01448
 28 Pd   -0.01422    0.01422    0.00767
 29 Pd   -0.00754    0.02103   -0.02014
 30 Pd    0.00099   -0.00364   -0.00265
 31 Au   -0.00391    0.00869    0.01207
 32 Pd   -0.00855   -0.00852    0.00603
 33 Pd    0.01341   -0.00904   -0.02339
 34 Pd   -0.00682   -0.01455    0.01641
 35 Pd   -0.01427    0.00850    0.00046
 36 Pd    0.00056   -0.00939   -0.01552
 37 Pd    0.00154   -0.01302    0.00630
 38 Au   -0.00674   -0.01059    0.02838

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.981    16.981   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.487    93.487   1.3% ||
Hamiltonian:                                13.063     0.068   0.0% |
 Atomic:                                     1.929     0.919   0.0% |
  XC Correction:                             1.011     1.011   0.0% |
 Calculate atomic Hamiltonians:              6.475     6.475   0.1% |
 Communicate:                                0.098     0.098   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.432     4.432   0.1% |
LCAO initialization:                        59.579     0.413   0.0% |
 LCAO eigensolver:                           5.213     0.001   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.180     0.180   0.0% |
  Orbital Layouts:                           0.289     0.289   0.0% |
  Potential matrix:                          4.632     4.632   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              52.494    52.494   0.7% |
 Set positions (LCAO WFS):                   1.459     0.353   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.697     0.697   0.0% |
  ST tci:                                    0.317     0.317   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.466     0.466   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                6973.378   133.600   1.9% ||
 Davidson:                                6039.916  1269.308  17.6% |------|
  Apply H:                                 509.372   498.322   6.9% |--|
   HMM T:                                   11.050    11.050   0.2% |
  Subspace diag:                          1008.134     0.041   0.0% |
   calc_h_matrix:                          699.603   188.378   2.6% ||
    Apply H:                               511.225   499.214   6.9% |--|
     HMM T:                                 12.011    12.011   0.2% |
   diagonalize:                             16.678    16.678   0.2% |
   rotate_psi:                             291.812   291.812   4.1% |-|
  calc. matrices:                         2203.877  1186.970  16.5% |------|
   Apply H:                               1016.907   994.425  13.8% |-----|
    HMM T:                                  22.483    22.483   0.3% |
  diagonalize:                             467.577   467.577   6.5% |--|
  rotate_psi:                              581.648   581.648   8.1% |--|
 Density:                                  462.610     0.007   0.0% |
  Atomic density matrices:                   1.660     1.660   0.0% |
  Mix:                                     180.451   180.451   2.5% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          280.360   280.354   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              313.165     1.590   0.0% |
  Atomic:                                   59.857    38.175   0.5% |
   XC Correction:                           21.683    21.683   0.3% |
  Calculate atomic Hamiltonians:           149.062   149.062   2.1% ||
  Communicate:                               3.810     3.810   0.1% |
  Poisson:                                   1.180     1.180   0.0% |
  XC 3D grid:                               97.667    97.667   1.4% ||
 Orthonormalize:                            24.088     0.003   0.0% |
  calc_s_matrix:                             4.122     4.122   0.1% |
  inverse-cholesky:                          0.312     0.312   0.0% |
  projections:                              12.997    12.997   0.2% |
  rotate_psi_s:                              6.653     6.653   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.114    36.114   0.5% |
-------------------------------------------------------------------
Total:                                              7193.107 100.0%

Memory usage: 943.69 MiB
Date: Mon Mar 27 05:32:59 2023
