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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 14:50:02 2023
Arch:   x86_64
Pid:    75122
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.52 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:53:20  -175.337510
iter:   2 14:54:27  -164.678451  -1.26  -1.20
iter:   3 14:55:36  -165.862311  -1.60  -1.26
iter:   4 14:56:39  -168.120355  -1.26  -1.26
iter:   5 14:57:33  -153.305088  -0.72  -1.28
iter:   6 14:58:45  -146.538523  -1.32  -1.57
iter:   7 14:59:42  -138.415618  -1.76  -1.76
iter:   8 15:00:57  -136.495321  -2.13  -1.82
iter:   9 15:02:12  -135.671471  -2.28  -1.90
iter:  10 15:03:26  -139.403747  -2.17  -2.01
iter:  11 15:04:41  -135.145718  -2.57  -1.88
iter:  12 15:05:56  -135.082076  -3.08  -2.16
iter:  13 15:07:11  -134.956574c -3.23  -2.20
iter:  14 15:08:26  -134.840117c -3.39  -2.25
iter:  15 15:09:40  -134.823100c -3.16  -2.37
iter:  16 15:10:54  -134.783277c -3.74  -2.53
iter:  17 15:12:08  -134.701309c -3.28  -2.65
iter:  18 15:13:23  -134.671329c -3.88  -2.78
iter:  19 15:14:46  -134.666664c -4.17  -3.01
iter:  20 15:16:09  -134.662988c -4.54  -3.12
iter:  21 15:17:27  -134.664703c -4.82  -3.22
iter:  22 15:18:44  -134.664155c -4.95  -3.27
iter:  23 15:20:02  -134.662380c -5.37  -3.34
iter:  24 15:21:18  -134.662447c -5.45  -3.46
iter:  25 15:22:48  -134.662383c -5.86  -3.55
iter:  26 15:24:05  -134.661258c -5.84  -3.65
iter:  27 15:25:14  -134.661808c -6.29  -3.84
iter:  28 15:26:24  -134.661344c -6.37  -3.88
iter:  29 15:27:33  -134.661416c -6.26  -3.97
iter:  30 15:28:51  -134.661477c -6.62  -3.96
iter:  31 15:30:01  -134.661551c -6.75  -4.06c
iter:  32 15:31:12  -134.661359c -6.99  -4.16c
iter:  33 15:32:22  -134.661712c -6.94  -4.17c
iter:  34 15:33:33  -134.661445c -7.27  -4.24c
iter:  35 15:34:42  -134.661529c -7.42c -4.33c

Converged after 35 iterations.

Dipole moment: (-156.842225, 0.876666, -0.071025) |e|*Ang

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

Kinetic:       -229.573564
Potential:      +30.628405
External:        +0.000000
XC:             +68.938483
Entropy (-ST):   -2.579559
Local:           -3.365073
--------------------------
Free energy:   -135.951309
Extrapolated:  -134.661529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47369    1.51488
  0   350     -0.45644    1.44870
  0   351     -0.43788    1.37158
  0   352     -0.40652    1.22931

  1   349     -0.41322    1.26082
  1   350     -0.38099    1.10542
  1   351     -0.37022    1.05192
  1   352     -0.35203    0.96104


Fermi level: -0.35983

No gap

Forces in eV/Ang:
  0 Pd    0.16555   -0.17912    0.38089
  1 Pd    0.08982   -0.10122    0.32251
  2 Pd   -0.15060    0.28061    0.00830
  3 Au   -0.10372   -0.05321   -0.43468
  4 Au    0.10570    0.19425   -0.61001
  5 Au    0.00008   -0.17368   -0.61315
  6 Pd   -0.02367    0.13547    0.08405
  7 Pd    0.16429   -0.08110   -0.08806
  8 Pd   -0.01257    0.13435    0.34419
  9 Pd   -0.04127   -0.12313    0.17371
 10 Pd   -0.05650    0.12412    0.29538
 11 Pd   -0.17241   -0.00346    0.09239
 12 Pd    0.09667    0.12533   -0.05486
 13 Au    0.00740    0.01781   -0.06853
 14 Pd   -0.10079    0.13865   -0.17349
 15 Pd    0.08291   -0.03180   -0.16204
 16 Pd    0.10544    0.17098   -0.15903
 17 Pd    0.09462    0.01761    0.12739
 18 Pd    0.15745    0.18443    0.20611
 19 Pd    0.03628   -0.32989    0.00453
 20 Pd   -0.20191    0.21109   -0.05488
 21 Pd   -0.14621    0.10704   -0.13995
 22 Au   -0.05637    0.00729    0.27691
 23 Au   -0.00225    0.04147   -0.13372
 24 Pd    0.06600    0.06853    0.44613
 25 Pd    0.06902   -0.09541    0.47916
 26 Pd   -0.12018   -0.06884    0.14972
 27 Pd   -0.08063    0.15679    0.10966
 28 Pd   -0.06795   -0.22964   -0.20249
 29 Pd    0.06643    0.14421   -0.20528
 30 Pd   -0.05687   -0.16127   -0.17405
 31 Pd   -0.06263    0.07627   -0.02099
 32 Pd    0.13756   -0.08239   -0.08200
 33 Pd   -0.06344    0.06160    0.13318
 34 Pd    0.00919    0.03626   -0.33900
 35 Pd    0.00420    0.00854    0.09752
 36 Pd    0.08653   -0.12380   -0.37571
 37 Pd    0.01198   -0.18026   -0.33466
 38 Pd   -0.12420   -0.22271   -0.12263
 39 Pd   -0.02184    0.26564   -0.26879
 40 Au   -0.31633   -0.47648    0.25684
 41 Au    0.02347    0.18614   -0.13018
 42 Au    0.28108   -0.33536    0.71755
 43 Pd    0.24449   -0.11396    0.29122
 44 Pd    0.04475   -0.01337   -0.23113
 45 Au   -0.17255    0.02047    0.36277
 46 Pd    0.01117    0.25625   -0.16525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297441   -0.017912   10.038089    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085054    2.188523   10.032251    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573046    4.058911   10.820216    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782548    1.826883   10.775919    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291455    3.683834   11.577772    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485708    1.448395   11.577459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971298    3.311514   12.466565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194908    1.091212   12.449353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689257    2.944961   13.311965    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891200    0.720569   13.294917    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377642    2.577498   14.126471    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570866    0.366095   14.106172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085739    2.211178   14.910834    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281626    0.001781   14.909467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782842    1.846069   15.718358    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596398    4.027669   15.719503    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496244    1.482862   16.539190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290347    3.666169   16.567832    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194224    1.117765   17.395090    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977293    3.264978   17.374932    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875136    0.753990   18.188379    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675893    2.942230   18.179872    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582469    0.367170   19.040943    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383068    2.569233   18.999881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877858    4.404143   10.044613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673347    6.586394   10.047916    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166461    8.421255   10.834359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375230    6.245173   10.830353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864463    8.038735   11.618524    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082715    5.877474   11.618245    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558350    7.679131   12.440755    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762588    5.504240   12.456061    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294642    7.320578   13.269346    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479356    5.136332   13.290865    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974584    6.966002   14.063033    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178899    4.764585   14.106685    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675098    6.583555   14.878749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872456    4.379264   14.882853    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370873    6.207223   15.723444    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176295    8.454703   15.708827    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.044439    5.815406   16.580777    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873605    8.080313   16.542075    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.796959    5.463077   17.446234    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588487    7.683862   17.403602    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490174    5.128834   18.170754    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263631    7.330864   18.230143    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974782    6.988001   18.996728    ( 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 15:36:37  -144.749306  -1.47
iter:   2 15:37:51  -187.523942  -1.06  -1.75
iter:   3 15:39:04  -140.530169  -1.70  -1.41
iter:   4 15:40:18  -135.773043  -2.18  -1.96
iter:   5 15:41:31  -135.223575  -2.70  -2.33
iter:   6 15:42:44  -135.164414  -3.27  -2.48
iter:   7 15:43:58  -135.048953c -3.43  -2.53
iter:   8 15:45:13  -135.006037c -4.02  -2.69
iter:   9 15:46:26  -134.991651c -3.77  -2.83
iter:  10 15:47:39  -134.987177c -4.26  -2.98
iter:  11 15:48:54  -134.983854c -4.80  -3.09
iter:  12 15:50:07  -134.985139c -4.63  -3.17
iter:  13 15:51:22  -135.001183c -4.76  -3.22
iter:  14 15:52:36  -134.983356c -4.85  -3.09
iter:  15 15:53:50  -134.982534c -5.50  -3.36
iter:  16 15:55:04  -134.982360c -5.66  -3.52
iter:  17 15:56:18  -134.981456c -5.55  -3.64
iter:  18 15:57:32  -134.981674c -5.83  -3.73
iter:  19 15:58:34  -134.982876c -5.86  -3.84
iter:  20 15:59:33  -134.981319c -6.27  -3.71
iter:  21 16:00:32  -134.981411c -6.45  -3.94
iter:  22 16:01:31  -134.981447c -6.42  -4.07c
iter:  23 16:02:44  -134.981279c -6.69  -4.17c
iter:  24 16:04:03  -134.981448c -6.96  -4.27c
iter:  25 16:05:21  -134.981532c -7.25  -4.30c
iter:  26 16:06:40  -134.981262c -7.13  -4.27c
iter:  27 16:07:58  -134.981435c -7.19  -4.23c
iter:  28 16:09:16  -134.981475c -7.42c -4.50c

Converged after 28 iterations.

Dipole moment: (-152.304473, 1.512040, -0.072130) |e|*Ang

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

Kinetic:       -237.138669
Potential:      +37.183094
External:        +0.000000
XC:             +69.598767
Entropy (-ST):   -2.579467
Local:           -3.334933
--------------------------
Free energy:   -136.271208
Extrapolated:  -134.981475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47589    1.49545
  0   350     -0.46036    1.43466
  0   351     -0.44134    1.35444
  0   352     -0.40797    1.20092

  1   349     -0.41538    1.23619
  1   350     -0.38656    1.09634
  1   351     -0.38003    1.06389
  1   352     -0.36122    0.96994


Fermi level: -0.36724

No gap

Forces in eV/Ang:
  0 Pd    0.14270   -0.13510    0.14678
  1 Pd    0.06439   -0.07706    0.15867
  2 Pd   -0.04455    0.03406    0.11905
  3 Au    0.04361   -0.07132   -0.07905
  4 Au   -0.06912    0.07480   -0.23638
  5 Au   -0.08210    0.06935   -0.21063
  6 Pd   -0.01473    0.01550    0.03058
  7 Pd   -0.05189    0.07423    0.09165
  8 Pd    0.06387   -0.06914   -0.13012
  9 Pd    0.05992    0.04659   -0.10922
 10 Pd    0.04519    0.03383   -0.18535
 11 Pd    0.00438    0.04555   -0.15588
 12 Pd   -0.05932    0.06897   -0.06530
 13 Au   -0.01736   -0.02025   -0.02151
 14 Pd   -0.00217    0.06745   -0.03665
 15 Pd   -0.03727    0.03049    0.00130
 16 Pd    0.04144   -0.00396    0.05030
 17 Pd    0.04474   -0.08050    0.10112
 18 Pd    0.04099    0.02924    0.08884
 19 Pd    0.04952   -0.11955   -0.00769
 20 Pd   -0.05441    0.05747   -0.05102
 21 Pd    0.00697   -0.12194   -0.06118
 22 Au   -0.03882    0.08158    0.05469
 23 Au   -0.06665    0.01088   -0.06518
 24 Pd    0.00472    0.05983    0.25969
 25 Pd    0.01425   -0.03453    0.19648
 26 Pd    0.02451   -0.04717    0.07447
 27 Pd    0.01181    0.03075    0.07287
 28 Pd   -0.07113    0.00685   -0.16513
 29 Pd   -0.01666    0.05164   -0.15952
 30 Pd   -0.04456    0.04488    0.06830
 31 Pd   -0.05574   -0.00647    0.06447
 32 Pd    0.01263   -0.09283    0.01215
 33 Pd    0.07812   -0.05933   -0.07861
 34 Pd   -0.02066   -0.07815    0.00918
 35 Pd   -0.03025   -0.01355   -0.09264
 36 Pd   -0.08925   -0.05357    0.03227
 37 Pd   -0.00927    0.13577    0.05474
 38 Pd   -0.00294    0.02602   -0.02854
 39 Pd   -0.02870   -0.07087    0.01933
 40 Au    0.10549   -0.02644    0.16519
 41 Au    0.03709   -0.19067   -0.01279
 42 Au   -0.09548    0.04908    0.19940
 43 Pd    0.00332    0.01473    0.09631
 44 Pd    0.12242   -0.06416   -0.10626
 45 Au   -0.00626    0.06337    0.10997
 46 Pd   -0.01187    0.22459   -0.19729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318375   -0.038245   10.064447    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094847    2.176947   10.058699    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564245    4.069430   10.834709    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785412    1.817096   10.756466    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285574    3.697270   11.535402    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475847    1.452748   11.538111    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968986    3.316479   12.472164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192438    1.098272   12.458346    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696642    2.939732   13.304218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897454    0.723346   13.285776    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381776    2.584406   14.110970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567444    0.371488   14.089563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080827    2.222334   14.901732    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279709   -0.000243   14.905313    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780272    1.857347   15.709981    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593819    4.030603   15.715948    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503637    1.486303   16.541590    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297889    3.656902   16.582898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202755    1.125503   17.410484    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984073    3.243060   17.374112    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.863974    0.765730   18.180992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673381    2.930034   18.169317    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576515    0.377137   19.053856    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375010    2.571490   18.988987    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879938    4.412900   10.086030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676640    6.580060   10.082496    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166652    8.414011   10.846734    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374802    6.252459   10.841619    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854362    8.034298   11.594048    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082236    5.886981   11.594379    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551695    7.680828   12.444974    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754457    5.505210   12.463326    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299311    7.307539   13.268928    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487287    5.130615   13.284472    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972312    6.957445   14.056370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175361    4.763153   14.097790    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666358    6.574284   14.874019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871617    4.391445   14.881763    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367674    6.205247   15.717206    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172347    8.452274   15.704993    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.049866    5.801315   16.606505    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878599    8.061670   16.537557    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791927    5.461292   17.486626    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594486    7.683021   17.421842    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505906    5.120820   18.152694    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258926    7.338945   18.251665    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973612    7.020851   18.969242    ( 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 16:11:10  -137.956002  -1.98
iter:   2 16:12:29  -156.829913  -1.56  -2.02
iter:   3 16:13:47  -137.070978  -2.14  -1.63
iter:   4 16:15:06  -135.273900  -2.68  -2.20
iter:   5 16:16:24  -135.117645  -3.27  -2.64
iter:   6 16:17:41  -135.111106c -3.84  -2.86
iter:   7 16:18:59  -135.094827c -4.39  -2.95
iter:   8 16:20:18  -135.087205c -4.39  -3.05
iter:   9 16:21:35  -135.085786c -4.58  -3.20
iter:  10 16:22:53  -135.084389c -5.04  -3.33
iter:  11 16:24:11  -135.083486c -5.08  -3.44
iter:  12 16:25:25  -135.089746c -5.26  -3.60
iter:  13 16:26:34  -135.083918c -5.33  -3.39
iter:  14 16:27:47  -135.083619c -5.95  -3.62
iter:  15 16:28:59  -135.083394c -5.74  -3.77
iter:  16 16:30:11  -135.083327c -6.10  -4.08c
iter:  17 16:31:24  -135.083318c -6.55  -4.18c
iter:  18 16:32:36  -135.083137c -6.76  -4.22c
iter:  19 16:33:48  -135.083336c -6.93  -4.24c
iter:  20 16:35:00  -135.083181c -6.99  -4.28c
iter:  21 16:36:13  -135.083173c -7.18  -4.42c
iter:  22 16:37:27  -135.083243c -7.36  -4.52c
iter:  23 16:38:39  -135.083213c -7.44c -4.63c

Converged after 23 iterations.

Dipole moment: (-151.423975, 2.558978, -0.074063) |e|*Ang

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

Kinetic:       -236.075624
Potential:      +36.129131
External:        +0.000000
XC:             +69.478841
Entropy (-ST):   -2.568268
Local:           -3.331427
--------------------------
Free energy:   -136.367347
Extrapolated:  -135.083213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48214    1.48906
  0   350     -0.46763    1.43192
  0   351     -0.44413    1.33174
  0   352     -0.41352    1.18941

  1   349     -0.42280    1.23370
  1   350     -0.39551    1.10134
  1   351     -0.38692    1.05866
  1   352     -0.36856    0.96693


Fermi level: -0.37518

No gap

Forces in eV/Ang:
  0 Pd    0.07857   -0.04869    0.04102
  1 Pd    0.03977   -0.05748    0.05738
  2 Pd   -0.00460   -0.05411    0.04664
  3 Au    0.03849   -0.02255   -0.04476
  4 Au   -0.02305   -0.01123   -0.11626
  5 Au    0.01360    0.04016   -0.10565
  6 Pd   -0.02420   -0.01397    0.04269
  7 Pd   -0.10010    0.06862    0.09793
  8 Pd    0.01331   -0.03465   -0.11781
  9 Pd    0.01959    0.02772   -0.05675
 10 Pd    0.01760   -0.01726   -0.15597
 11 Pd    0.03519    0.01221   -0.07131
 12 Pd   -0.03845   -0.01273   -0.00654
 13 Au   -0.04245   -0.00430    0.05985
 14 Pd    0.04443   -0.06711   -0.05209
 15 Pd   -0.02887    0.01465    0.00305
 16 Pd   -0.01693   -0.09725   -0.04663
 17 Pd    0.04346   -0.01832   -0.05579
 18 Pd   -0.02967   -0.06686   -0.00431
 19 Pd    0.03272    0.03732   -0.01560
 20 Pd    0.04723   -0.03294   -0.04688
 21 Pd    0.02539   -0.05893   -0.02557
 22 Au   -0.02673    0.06100   -0.01978
 23 Au   -0.05148   -0.01067    0.05001
 24 Pd   -0.01209   -0.00478    0.06790
 25 Pd    0.00558    0.00789    0.01774
 26 Pd    0.05132   -0.00447    0.01593
 27 Pd    0.02971   -0.02913    0.00173
 28 Pd   -0.01891    0.04529   -0.07844
 29 Pd   -0.04730   -0.01107   -0.07369
 30 Pd   -0.04500    0.09260    0.15428
 31 Pd   -0.02005    0.00657    0.14819
 32 Pd   -0.01661    0.00681    0.05861
 33 Pd    0.02041   -0.02754   -0.02777
 34 Pd   -0.05010   -0.00402    0.05646
 35 Pd   -0.01249    0.00203   -0.03173
 36 Pd   -0.02450    0.01153    0.11532
 37 Pd   -0.00986    0.07611    0.12277
 38 Pd    0.06359    0.04419    0.02751
 39 Pd    0.00957   -0.07746    0.04046
 40 Au   -0.00685   -0.00340    0.02344
 41 Au    0.06208    0.00546   -0.09268
 42 Au   -0.00592    0.00631    0.08372
 43 Pd   -0.04662    0.02736    0.01507
 44 Pd    0.04561   -0.00951   -0.04669
 45 Au    0.00230    0.03477    0.00644
 46 Pd   -0.03565    0.16972   -0.01739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338288   -0.053869   10.083389    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104746    2.163811   10.079282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558929    4.068520   10.846068    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790530    1.810112   10.738513    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281727    3.702336   11.497797    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474663    1.457709   11.502939    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964504    3.317739   12.481078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179398    1.109304   12.474091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700730    2.934793   13.289205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901722    0.726658   13.276927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384900    2.585672   14.087443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569245    0.374900   14.075257    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074977    2.225609   14.897230    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273132   -0.001278   14.911693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784551    1.853061   15.697733    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589906    4.033231   15.713246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504872    1.475628   16.533719    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307662    3.651565   16.581290    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203177    1.120696   17.417308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991347    3.237346   17.371679    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864675    0.767368   18.171274    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674397    2.919078   18.160582    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570110    0.389100   19.058561    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365076    2.571197   18.991016    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879689    4.415845   10.114396    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679337    6.577994   10.101941    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172552    8.410222   10.854790    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377910    6.252554   10.846800    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847615    8.036510   11.572572    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076152    5.890205   11.573741    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542452    7.692589   12.466185    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748239    5.507402   12.486531    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300126    7.303354   13.276148    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491930    5.125633   13.280130    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964551    6.954606   14.058115    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172507    4.763095   14.091646    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661160    6.571455   14.884327    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870092    4.403941   14.894798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374200    6.208169   15.717635    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172191    8.443737   15.706220    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.046685    5.790451   16.621198    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889339    8.058845   16.521275    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792972    5.457468   17.520291    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592764    7.685248   17.433391    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517963    5.116754   18.137432    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.255622    7.346727   18.263909    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968289    7.058685   18.955990    ( 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 16:40:24  -135.655593  -2.20
iter:   2 16:41:35  -140.977555  -2.29  -2.40
iter:   3 16:42:47  -135.337091  -2.75  -1.90
iter:   4 16:43:58  -135.152233  -3.46  -2.64
iter:   5 16:45:10  -135.145754c -3.98  -3.02
iter:   6 16:46:22  -135.140425c -4.41  -3.10
iter:   7 16:47:33  -135.138747c -4.42  -3.22
iter:   8 16:48:45  -135.138430c -4.87  -3.39
iter:   9 16:49:58  -135.137412c -5.11  -3.50
iter:  10 16:51:11  -135.138750c -5.22  -3.63
iter:  11 16:52:23  -135.136711c -5.52  -3.65
iter:  12 16:53:35  -135.136827c -5.75  -3.70
iter:  13 16:54:48  -135.136658c -6.08  -3.90
iter:  14 16:56:00  -135.136567c -6.19  -4.00c
iter:  15 16:57:12  -135.136520c -6.20  -4.09c
iter:  16 16:58:24  -135.136552c -6.58  -4.23c
iter:  17 16:59:37  -135.136324c -6.86  -4.26c
iter:  18 17:00:51  -135.136582c -7.05  -4.18c
iter:  19 17:02:00  -135.136563c -7.03  -4.33c
iter:  20 17:03:00  -135.136594c -7.30  -4.44c
iter:  21 17:03:59  -135.136630c -7.42c -4.53c

Converged after 21 iterations.

Dipole moment: (-151.900761, 3.627732, -0.071949) |e|*Ang

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

Kinetic:       -235.707141
Potential:      +35.729020
External:        +0.000000
XC:             +69.422393
Entropy (-ST):   -2.553772
Local:           -3.304016
--------------------------
Free energy:   -136.413516
Extrapolated:  -135.136630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48911    1.48730
  0   350     -0.47429    1.42877
  0   351     -0.44775    1.31467
  0   352     -0.42011    1.18535

  1   349     -0.42995    1.23239
  1   350     -0.40467    1.10988
  1   351     -0.39032    1.03856
  1   352     -0.37578    0.96588


Fermi level: -0.38261

No gap

Forces in eV/Ang:
  0 Pd    0.02497   -0.00783    0.00721
  1 Pd    0.01487   -0.04167   -0.00678
  2 Pd   -0.00900   -0.01904   -0.01527
  3 Au    0.02354    0.01247   -0.02671
  4 Au    0.01804   -0.02764   -0.03678
  5 Au    0.04343   -0.01700   -0.05859
  6 Pd   -0.00387   -0.00395    0.04273
  7 Pd   -0.03647   -0.00537    0.02897
  8 Pd   -0.03688    0.00844   -0.03764
  9 Pd   -0.02932    0.00371   -0.02286
 10 Pd   -0.03173   -0.00615   -0.05295
 11 Pd    0.01170   -0.00103   -0.07545
 12 Pd    0.02118   -0.05201    0.04886
 13 Au    0.01505   -0.00345    0.07845
 14 Pd    0.00755   -0.03789   -0.05704
 15 Pd    0.00918   -0.02715   -0.02354
 16 Pd    0.00090    0.01190   -0.02974
 17 Pd   -0.03511   -0.06648   -0.07334
 18 Pd   -0.03875   -0.02072   -0.02423
 19 Pd    0.01455    0.03631   -0.02073
 20 Pd    0.03543   -0.00786   -0.06139
 21 Pd    0.02677    0.00493   -0.03112
 22 Au    0.00515    0.03126   -0.04128
 23 Au   -0.00354   -0.00618    0.01195
 24 Pd    0.00092   -0.01993   -0.01013
 25 Pd    0.01199    0.01060    0.01361
 26 Pd    0.02052    0.00765    0.01410
 27 Pd   -0.01362   -0.02095    0.01072
 28 Pd    0.02300    0.00162    0.00149
 29 Pd   -0.01952   -0.02003    0.02072
 30 Pd   -0.01008    0.01550    0.05311
 31 Pd    0.00082    0.03251    0.07673
 32 Pd   -0.04466    0.06150    0.00619
 33 Pd   -0.01585    0.02960    0.00843
 34 Pd   -0.03692    0.03141    0.00241
 35 Pd    0.00372    0.00049   -0.03311
 36 Pd    0.03701    0.00558    0.10721
 37 Pd   -0.00494   -0.02900    0.09874
 38 Pd    0.02312    0.01852    0.02182
 39 Pd    0.01826   -0.01917    0.02798
 40 Au    0.02487    0.06581    0.01905
 41 Au    0.00432   -0.00666   -0.02130
 42 Au   -0.02006    0.03961    0.03139
 43 Pd   -0.04657   -0.00769    0.00797
 44 Pd    0.01208    0.00146    0.00086
 45 Au   -0.00639    0.00248   -0.02035
 46 Pd   -0.01591    0.05069    0.01816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349602   -0.061704   10.093139    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110652    2.153204   10.087446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554991    4.067518   10.848618    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795143    1.808754   10.727034    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282743    3.701865   11.476843    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479128    1.456801   11.480002    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962493    3.318398   12.490015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171141    1.112074   12.482943    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697606    2.934360   13.280088    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899477    0.728061   13.270883    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381757    2.586226   14.073045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570527    0.376250   14.059643    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075982    2.220959   14.901523    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273250   -0.002203   14.923364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786177    1.848386   15.685472    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590023    4.030501   15.708586    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506385    1.475217   16.527541    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306526    3.640168   16.572916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199352    1.117916   17.418006    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996063    3.237564   17.368153    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867948    0.768525   18.159466    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677676    2.915752   18.152582    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568335    0.397598   19.056278    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361088    2.570630   18.991642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880131    4.415054   10.126102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682191    6.577963   10.113834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176624    8.409298   10.860534    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376650    6.250914   10.851118    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847677    8.036291   11.563950    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072013    5.889728   11.568004    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537792    7.697592   12.479009    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745669    5.512659   12.503763    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295128    7.308937   13.278643    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491746    5.127835   13.279719    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957286    6.957238   14.057385    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171877    4.763004   14.084779    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664026    6.570151   14.900162    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868956    4.404243   14.910700    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378399    6.210716   15.719725    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174130    8.439235   15.709293    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.049112    5.793860   16.631088    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893349    8.055536   16.513327    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790602    5.460871   17.539505    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587233    7.684438   17.440197    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.524619    5.114959   18.131006    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252975    7.350053   18.267592    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964635    7.079715   18.951525    ( 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 17:05:25  -135.230409  -2.58
iter:   2 17:06:43  -135.602158  -3.20  -2.78
iter:   3 17:08:04  -135.204798  -3.51  -2.43
iter:   4 17:09:23  -135.161047  -4.32  -2.87
iter:   5 17:10:43  -135.159251c -4.60  -3.25
iter:   6 17:12:02  -135.159206c -4.89  -3.34
iter:   7 17:13:22  -135.158544c -4.92  -3.44
iter:   8 17:14:42  -135.159194c -5.22  -3.61
iter:   9 17:16:03  -135.158249c -5.55  -3.70
iter:  10 17:17:22  -135.158942c -5.76  -3.75
iter:  11 17:18:43  -135.157690c -5.74  -3.77
iter:  12 17:20:03  -135.157809c -6.05  -4.01c
iter:  13 17:21:21  -135.157510c -6.51  -4.14c
iter:  14 17:22:40  -135.157722c -6.60  -4.19c
iter:  15 17:23:59  -135.157524c -6.70  -4.30c
iter:  16 17:25:18  -135.157724c -6.79  -4.37c
iter:  17 17:26:47  -135.157587c -7.24  -4.44c
iter:  18 17:28:08  -135.157643c -7.47c -4.60c

Converged after 18 iterations.

Dipole moment: (-151.841486, 4.104575, -0.069599) |e|*Ang

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

Kinetic:       -234.633454
Potential:      +34.753226
External:        +0.000000
XC:             +69.297809
Entropy (-ST):   -2.546224
Local:           -3.302112
--------------------------
Free energy:   -136.430755
Extrapolated:  -135.157643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49176    1.48488
  0   350     -0.47618    1.42308
  0   351     -0.44863    1.30379
  0   352     -0.42372    1.18691

  1   349     -0.43298    1.23116
  1   350     -0.40878    1.11393
  1   351     -0.39023    1.02169
  1   352     -0.37949    0.96802


Fermi level: -0.38589

No gap

Forces in eV/Ang:
  0 Pd    0.00630   -0.00245   -0.01089
  1 Pd    0.01294   -0.02849   -0.00749
  2 Pd   -0.00529   -0.00324   -0.00865
  3 Au    0.01318    0.01532    0.00140
  4 Au    0.01589   -0.02983    0.01302
  5 Au    0.02644   -0.01620   -0.02266
  6 Pd    0.00384   -0.00827    0.01856
  7 Pd   -0.01172   -0.00732    0.01405
  8 Pd   -0.03026    0.01099   -0.02839
  9 Pd   -0.02456    0.00172   -0.01927
 10 Pd   -0.02656   -0.00521   -0.04376
 11 Pd    0.00278   -0.00257   -0.03174
 12 Pd    0.00936   -0.03950    0.02737
 13 Au    0.00589    0.00592    0.03734
 14 Pd    0.02413   -0.03821   -0.03960
 15 Pd    0.00554   -0.01185   -0.01547
 16 Pd   -0.02847    0.00105   -0.03252
 17 Pd   -0.00661    0.00319   -0.07296
 18 Pd   -0.01621   -0.00984   -0.00398
 19 Pd   -0.00843    0.02294   -0.01066
 20 Pd    0.01345    0.01653   -0.06212
 21 Pd    0.00930    0.03451   -0.04652
 22 Au    0.01462    0.00353   -0.03921
 23 Au    0.02037    0.00146   -0.00250
 24 Pd    0.00473   -0.01833   -0.00025
 25 Pd    0.00922    0.00619    0.01342
 26 Pd    0.01602    0.00434    0.01310
 27 Pd   -0.01920   -0.01933    0.02303
 28 Pd    0.02307   -0.00260    0.02144
 29 Pd   -0.00232   -0.01858    0.05110
 30 Pd    0.00653   -0.00400    0.02928
 31 Pd   -0.00301    0.01508    0.04839
 32 Pd   -0.03701    0.04131    0.00864
 33 Pd   -0.00768    0.01955    0.00990
 34 Pd   -0.01679    0.01893   -0.00191
 35 Pd   -0.00400    0.00477    0.00242
 36 Pd    0.02520   -0.00295    0.06287
 37 Pd   -0.00430   -0.01180    0.05168
 38 Pd    0.03117   -0.01728    0.01958
 39 Pd    0.01303   -0.00468    0.01061
 40 Au   -0.03149    0.00742   -0.01910
 41 Au    0.00576    0.04188   -0.01404
 42 Au    0.01093    0.01322    0.01149
 43 Pd   -0.02405   -0.00301    0.02359
 44 Pd   -0.00201    0.00178   -0.00426
 45 Au   -0.01885   -0.00074   -0.02191
 46 Pd   -0.00687    0.02121    0.05444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361022   -0.070002   10.100779    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118212    2.139713   10.095097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550556    4.067091   10.851128    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801031    1.809127   10.717611    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285073    3.697859   11.460125    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485243    1.454503   11.456215    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961426    3.317741   12.499714    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162697    1.114218   12.493029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691565    2.934925   13.267133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894893    0.729920   13.261958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375989    2.586299   14.052737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571752    0.377445   14.041948    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077011    2.212550   14.907517    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273508   -0.001960   14.936873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791783    1.839423   15.669554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590333    4.027456   15.702730    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502768    1.474262   16.517825    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306399    3.632994   16.556240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195068    1.114718   17.419772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998512    3.239341   17.363930    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871309    0.773383   18.139879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681173    2.917735   18.137797    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568826    0.405162   19.049372    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360783    2.570755   18.990713    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881363    4.412415   10.139277    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685991    6.578303   10.127937    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182553    8.408506   10.868055    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372797    6.247076   10.859322    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850256    8.035708   11.558601    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068581    5.887237   11.569839    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534860    7.701153   12.494207    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742275    5.518536   12.525232    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286025    7.317842   13.282383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491635    5.131433   13.280032    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949193    6.960902   14.056488    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170120    4.763663   14.079791    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668650    6.567754   14.921330    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867287    4.405036   14.930467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386892    6.209264   15.723980    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177168    8.434481   15.712939    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.045253    5.794995   16.636931    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898204    8.058939   16.504409    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790570    5.464955   17.559048    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579986    7.683714   17.451054    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.530747    5.113046   18.123483    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247418    7.353370   18.268716    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.960698    7.102182   18.954992    ( 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 17:30:00  -135.284531  -2.40
iter:   2 17:31:17  -135.299047  -3.10  -2.67
iter:   3 17:32:23  -135.389901c -3.46  -2.71
iter:   4 17:33:34  -135.178170c -3.93  -2.55
iter:   5 17:34:45  -135.172108c -4.47  -3.11
iter:   6 17:35:56  -135.170756c -4.59  -3.21
iter:   7 17:37:06  -135.170808c -4.83  -3.37
iter:   8 17:38:17  -135.171172c -5.05  -3.51
iter:   9 17:39:28  -135.170091c -5.32  -3.60
iter:  10 17:40:39  -135.172385c -5.56  -3.67
iter:  11 17:41:49  -135.169167c -5.45  -3.57
iter:  12 17:43:00  -135.169194c -5.87  -3.94
iter:  13 17:44:11  -135.168999c -6.29  -4.07c
iter:  14 17:45:22  -135.169155c -6.33  -4.15c
iter:  15 17:46:33  -135.169189c -6.50  -4.30c
iter:  16 17:47:43  -135.169229c -6.85  -4.43c
iter:  17 17:48:54  -135.169260c -7.11  -4.49c
iter:  18 17:50:04  -135.169290c -7.29  -4.56c
iter:  19 17:51:15  -135.169191c -7.47c -4.63c

Converged after 19 iterations.

Dipole moment: (-151.429894, 4.724694, -0.066991) |e|*Ang

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

Kinetic:       -233.503521
Potential:      +33.809235
External:        +0.000000
XC:             +69.089912
Entropy (-ST):   -2.536919
Local:           -3.296356
--------------------------
Free energy:   -136.437650
Extrapolated:  -135.169191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49380    1.48009
  0   350     -0.47738    1.41446
  0   351     -0.45005    1.29529
  0   352     -0.42836    1.19342

  1   349     -0.43719    1.23553
  1   350     -0.41256    1.11634
  1   351     -0.39032    1.00567
  1   352     -0.38346    0.97138


Fermi level: -0.38918

No gap

Forces in eV/Ang:
  0 Pd   -0.01018    0.00451   -0.02453
  1 Pd   -0.00478    0.00264   -0.01695
  2 Pd    0.02529    0.00449   -0.01281
  3 Au    0.01696   -0.00952    0.00483
  4 Au    0.00799   -0.01371    0.03693
  5 Au   -0.00126   -0.01223   -0.00114
  6 Pd   -0.00175   -0.00114    0.00083
  7 Pd    0.02177   -0.01752   -0.02841
  8 Pd   -0.00907    0.02085    0.02680
  9 Pd   -0.01131   -0.01025    0.01609
 10 Pd   -0.01711   -0.00746    0.02399
 11 Pd   -0.00364   -0.01329    0.02793
 12 Pd    0.00564   -0.00023   -0.00522
 13 Au   -0.01591   -0.00087    0.00635
 14 Pd   -0.00271    0.01968   -0.02069
 15 Pd    0.00634   -0.00001   -0.02518
 16 Pd   -0.00191    0.02620   -0.01386
 17 Pd   -0.01412    0.01234   -0.01829
 18 Pd   -0.00448    0.02289    0.01524
 19 Pd   -0.02519    0.01170    0.00659
 20 Pd   -0.00336    0.02079   -0.00740
 21 Pd    0.00068    0.03444   -0.02062
 22 Au    0.01461    0.00815   -0.01772
 23 Au    0.03395    0.01857   -0.03425
 24 Pd   -0.00271    0.00182   -0.00456
 25 Pd   -0.00285   -0.00435   -0.00125
 26 Pd    0.00074   -0.02305   -0.01316
 27 Pd    0.00965   -0.01420    0.01319
 28 Pd    0.00882   -0.00442    0.03169
 29 Pd    0.00446   -0.00446    0.06072
 30 Pd    0.01988   -0.02273   -0.01795
 31 Pd    0.00491   -0.00825   -0.01155
 32 Pd   -0.00295    0.00127    0.00956
 33 Pd   -0.01386    0.00293    0.02537
 34 Pd    0.01390    0.01142    0.01484
 35 Pd    0.00557   -0.00587    0.01904
 36 Pd    0.01188    0.00569   -0.00472
 37 Pd   -0.00205   -0.01390   -0.02619
 38 Pd   -0.01811   -0.01202   -0.00920
 39 Pd   -0.00124    0.00865   -0.02361
 40 Au    0.00446    0.00817    0.01038
 41 Au   -0.02225   -0.00369    0.01955
 42 Au   -0.01977    0.02208   -0.00458
 43 Pd    0.01619   -0.00657    0.01701
 44 Pd   -0.01494   -0.00710    0.01657
 45 Au   -0.00071   -0.00243   -0.00030
 46 Pd   -0.00417   -0.04189    0.02304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357679   -0.067544   10.096004    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116512    2.141851   10.091054    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553616    4.066804   10.849051    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801879    1.809044   10.720801    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285732    3.696012   11.468272    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485048    1.453608   11.461429    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961693    3.317225   12.498401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165419    1.112126   12.489291    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690835    2.936723   13.270359    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893967    0.728966   13.264132    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374804    2.585223   14.056836    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571664    0.375996   14.046390    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077576    2.212382   14.907204    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272493   -0.001918   14.936362    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791405    1.841121   15.669966    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590909    4.027564   15.701582    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502199    1.476432   16.517790    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304612    3.635252   16.555110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194528    1.116460   17.419898    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995638    3.241583   17.364876    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871380    0.774130   18.141121    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681219    2.921213   18.137823    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570581    0.404409   19.047276    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364341    2.572159   18.988397    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880931    4.412211   10.134979    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685197    6.578353   10.124332    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182199    8.407177   10.865588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373777    6.245665   10.859238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851534    8.035796   11.563579    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069392    5.886353   11.576756    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537416    7.698732   12.491026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743462    5.517188   12.521745    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285929    7.318045   13.282796    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490242    5.131691   13.282213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951268    6.961862   14.058420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170847    4.763208   14.082163    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669617    6.568914   14.919858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867290    4.403373   14.927031    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385026    6.208499   15.723368    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177030    8.435509   15.711265    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.046046    5.796988   16.635375    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895489    8.059071   16.507596    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788767    5.467159   17.553554    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581294    7.683378   17.450346    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.528051    5.113023   18.126816    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248189    7.352355   18.266816    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.960881    7.094311   18.958533    ( 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 17:53:00  -135.229466  -3.50
iter:   2 17:54:01  -135.836623  -3.35  -2.91
iter:   3 17:54:58  -135.175085  -3.69  -2.32
iter:   4 17:55:55  -135.171655  -4.91  -3.43
iter:   5 17:56:51  -135.170649c -5.42  -3.65
iter:   6 17:58:02  -135.170482c -5.85  -3.78
iter:   7 17:59:18  -135.170434c -5.91  -3.85
iter:   8 18:00:34  -135.170537c -6.04  -3.98
iter:   9 18:01:50  -135.170403c -6.56  -4.17c
iter:  10 18:03:06  -135.170722c -6.51  -4.17c
iter:  11 18:04:22  -135.170521c -6.77  -4.29c
iter:  12 18:05:38  -135.170581c -7.19  -4.49c
iter:  13 18:06:54  -135.170575c -7.28  -4.56c
iter:  14 18:08:10  -135.170587c -7.44c -4.68c

Converged after 14 iterations.

Dipole moment: (-151.501142, 4.572806, -0.066194) |e|*Ang

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

Kinetic:       -233.531988
Potential:      +33.833451
External:        +0.000000
XC:             +69.110607
Entropy (-ST):   -2.539527
Local:           -3.312893
--------------------------
Free energy:   -136.440350
Extrapolated:  -135.170587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49252    1.48114
  0   350     -0.47630    1.41641
  0   351     -0.44956    1.30012
  0   352     -0.42748    1.19666

  1   349     -0.43574    1.23600
  1   350     -0.41092    1.11592
  1   351     -0.38910    1.00736
  1   352     -0.38213    0.97249


Fermi level: -0.38763

No gap

Forces in eV/Ang:
  0 Pd    0.00538   -0.01202   -0.00379
  1 Pd    0.01298   -0.00536    0.00049
  2 Pd    0.00927   -0.00008   -0.00149
  3 Au    0.00115   -0.00600    0.00075
  4 Au    0.00366   -0.00684    0.02142
  5 Au   -0.00015   -0.00844   -0.00199
  6 Pd    0.00180   -0.00560   -0.00718
  7 Pd    0.00285   -0.01134   -0.00640
  8 Pd   -0.00095    0.00316   -0.00742
  9 Pd   -0.00279   -0.00380   -0.00759
 10 Pd   -0.00103   -0.01395   -0.00931
 11 Pd    0.00048   -0.00668   -0.00019
 12 Pd   -0.00821   -0.00171   -0.00824
 13 Au   -0.00597    0.00566   -0.00270
 14 Pd   -0.00530    0.00830   -0.01120
 15 Pd   -0.00459    0.00912   -0.00798
 16 Pd   -0.00601    0.00656   -0.01094
 17 Pd    0.00028    0.01265   -0.01653
 18 Pd    0.00622    0.00614    0.00452
 19 Pd   -0.00756    0.00343   -0.00425
 20 Pd    0.00149    0.00804   -0.01182
 21 Pd   -0.00113    0.01746   -0.02318
 22 Au    0.00178    0.01196   -0.01674
 23 Au    0.01742    0.01437   -0.02194
 24 Pd   -0.00054   -0.00060    0.01857
 25 Pd   -0.00117   -0.00672    0.01464
 26 Pd    0.00543   -0.01426   -0.00651
 27 Pd    0.00817   -0.00617    0.01170
 28 Pd    0.00311   -0.00453    0.01470
 29 Pd    0.00391   -0.00346    0.03470
 30 Pd    0.00689   -0.00303   -0.00513
 31 Pd   -0.00025   -0.00166   -0.00152
 32 Pd   -0.00186   -0.00298    0.00740
 33 Pd   -0.00180   -0.00218    0.00338
 34 Pd    0.00928   -0.00153    0.00990
 35 Pd    0.00102   -0.00168    0.01183
 36 Pd   -0.00748    0.00361    0.00293
 37 Pd   -0.00560    0.00423   -0.00669
 38 Pd   -0.00292   -0.00368    0.00197
 39 Pd   -0.00799    0.00491   -0.00729
 40 Au   -0.00730   -0.00181    0.00450
 41 Au   -0.00721    0.00282    0.01517
 42 Au   -0.00385    0.00544   -0.00202
 43 Pd    0.00672   -0.00330    0.01396
 44 Pd   -0.00999   -0.00156   -0.00152
 45 Au    0.00339    0.00419    0.00031
 46 Pd   -0.00601    0.00590    0.00984

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.078    40.077   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.254   150.254   1.3% ||
Hamiltonian:                                24.662     0.132   0.0% |
 Atomic:                                     5.287     4.258   0.0% |
  XC Correction:                             1.029     1.029   0.0% |
 Calculate atomic Hamiltonians:             13.224    13.224   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 5.954     5.954   0.0% |
LCAO initialization:                       117.329     0.387   0.0% |
 LCAO eigensolver:                           7.190     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.821     0.821   0.0% |
  Potential matrix:                          6.202     6.202   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             108.336   108.336   0.9% |
 Set positions (LCAO WFS):                   1.415     0.309   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.782     0.782   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.592     0.592   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               11526.741   703.875   5.9% |-|
 Davidson:                                9362.859  1726.212  14.5% |-----|
  Apply H:                                 966.525   948.140   8.0% |--|
   HMM T:                                   18.385    18.385   0.2% |
  Subspace diag:                          1558.104     0.045   0.0% |
   calc_h_matrix:                         1160.076   241.610   2.0% ||
    Apply H:                               918.465   899.881   7.6% |--|
     HMM T:                                 18.584    18.584   0.2% |
   diagonalize:                             30.130    30.130   0.3% |
   rotate_psi:                             367.853   367.853   3.1% ||
  calc. matrices:                         3347.536  1468.326  12.3% |----|
   Apply H:                               1879.210  1842.559  15.5% |-----|
    HMM T:                                  36.652    36.652   0.3% |
  diagonalize:                             984.742   984.742   8.3% |--|
  rotate_psi:                              779.740   779.740   6.5% |--|
 Density:                                  931.437     0.011   0.0% |
  Atomic density matrices:                   3.172     3.172   0.0% |
  Mix:                                     372.134   372.134   3.1% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          555.956   555.946   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              496.576     2.947   0.0% |
  Atomic:                                   64.671    42.694   0.4% |
   XC Correction:                           21.977    21.977   0.2% |
  Calculate atomic Hamiltonians:           298.004   298.004   2.5% ||
  Communicate:                               0.431     0.431   0.0% |
  Poisson:                                   1.336     1.336   0.0% |
  XC 3D grid:                              129.187   129.187   1.1% |
 Orthonormalize:                            31.994     0.004   0.0% |
  calc_s_matrix:                             5.305     5.305   0.0% |
  inverse-cholesky:                          0.556     0.556   0.0% |
  projections:                              17.736    17.736   0.1% |
  rotate_psi_s:                              8.393     8.393   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.994    52.994   0.4% |
-------------------------------------------------------------------
Total:                                             11912.705 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 18:08:34 2023
