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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 06:16:30 2023
Arch:   x86_64
Pid:    33048
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 ...

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

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

Reference energy: -8387214.729386

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: 176.15 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:18:32  -145.609355
iter:   2 06:19:20  -136.108384  -1.30  -1.20
iter:   3 06:20:08  -138.876088  -1.49  -1.26
iter:   4 06:20:56  -150.745023  -1.00  -1.26
iter:   5 06:21:44  -131.862250  -0.63  -1.27
iter:   6 06:22:32  -120.684335  -1.68  -1.66
iter:   7 06:23:20  -114.583750  -1.66  -1.76
iter:   8 06:24:10  -113.952298  -2.42  -1.80
iter:   9 06:25:00  -114.809403  -2.10  -1.88
iter:  10 06:25:49  -112.501385  -2.48  -1.93
iter:  11 06:26:37  -112.303142  -2.78  -2.09
iter:  12 06:27:27  -112.260866c -3.22  -2.14
iter:  13 06:28:15  -112.140695c -3.36  -2.17
iter:  14 06:29:03  -112.043788c -2.82  -2.23
iter:  15 06:29:51  -112.156489c -3.24  -2.35
iter:  16 06:30:39  -112.047785c -3.83  -2.34
iter:  17 06:31:28  -111.996241c -3.71  -2.44
iter:  18 06:32:16  -111.992937c -3.49  -2.56
iter:  19 06:33:04  -111.986401c -4.13  -2.70
iter:  20 06:33:55  -111.972753c -3.89  -2.76
iter:  21 06:34:47  -111.971807c -4.31  -3.01
iter:  22 06:35:37  -111.981265c -4.80  -3.19
iter:  23 06:36:27  -111.970379c -4.78  -3.05
iter:  24 06:37:18  -111.967526c -5.00  -3.38
iter:  25 06:38:08  -111.967640c -5.68  -3.78
iter:  26 06:38:58  -111.967579c -6.06  -3.83
iter:  27 06:39:48  -111.967579c -6.42  -3.92
iter:  28 06:40:37  -111.967646c -6.35  -4.00c
iter:  29 06:41:28  -111.967703c -6.64  -3.89
iter:  30 06:42:16  -111.967614c -6.71  -4.08c
iter:  31 06:43:06  -111.967677c -7.17  -4.22c
iter:  32 06:43:56  -111.967703c -7.18  -4.34c
iter:  33 06:44:46  -111.967742c -7.41c -4.33c

Converged after 33 iterations.

Dipole moment: (-0.307400, -0.675018, 0.111532) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -182.749388
Potential:      +17.550089
External:        +0.000000
XC:             +57.133764
Entropy (-ST):   -2.199629
Local:           -2.802393
--------------------------
Free energy:   -113.067557
Extrapolated:  -111.967742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44337    1.44725
  0   291     -0.41469    1.32557
  0   292     -0.38203    1.17280
  0   293     -0.36505    1.08939

  1   290     -0.43162    1.39903
  1   291     -0.40735    1.29238
  1   292     -0.38389    1.18180
  1   293     -0.36132    1.07088


Fermi level: -0.34712

No gap

Forces in eV/Ang:
  0 Au    0.07908    0.02852    0.14975
  1 Pd    0.02925    0.08304    0.33291
  2 Pd    0.08899    0.15880    0.09453
  3 Au    0.16926    0.06469   -0.58874
  4 Pd   -0.03799    0.02219   -0.16554
  5 Pd    0.02366    0.01930   -0.15329
  6 Pd   -0.31291    0.24854   -0.10369
  7 Pd   -0.21246    0.14399    0.03377
  8 Pd    0.32978    0.09860    0.08070
  9 Au    0.00581   -0.06935    0.03755
 10 Pd   -0.03631   -0.06845   -0.07180
 11 Pd    0.21528   -0.05379    0.12724
 12 Pd   -0.25135   -0.09545   -0.23828
 13 Pd   -0.23927    0.17238   -0.10573
 14 Pd    0.28701   -0.02704    0.08152
 15 Pd    0.05354   -0.12533    0.03967
 16 Pd   -0.08953   -0.14230   -0.08518
 17 Au   -0.26938   -0.13579   -0.18661
 18 Pd   -0.02799   -0.14521    0.39860
 19 Au    0.34829   -0.21361    0.77573
 20 Pd    0.15896   -0.12239    0.14259
 21 Pd    0.15074   -0.06489   -0.00465
 22 Pd   -0.05156    0.21836   -0.15237
 23 Pd   -0.13255   -0.16707   -0.07271
 24 Pd   -0.04781   -0.02214    0.22298
 25 Pd    0.01375   -0.16720   -0.02829
 26 Pd    0.08304   -0.16932   -0.01080
 27 Pd   -0.20162   -0.13300   -0.12003
 28 Pd   -0.11475   -0.17218   -0.24028
 29 Pd    0.22016   -0.25262   -0.05186
 30 Pd   -0.12152    0.14497   -0.20864
 31 Au    0.05576    0.07947    0.18941
 32 Au   -0.04724   -0.04747   -0.27542
 33 Pd    0.09330    0.13122   -0.07274
 34 Pd    0.09264    0.42421   -0.01530
 35 Pd    0.18326    0.12943    0.45872
 36 Pd   -0.27263    0.02793   -0.00981
 37 Au   -0.05223    0.22518    0.36293
 38 Pd   -0.16427   -0.01942   -0.51276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287555    0.002852   10.083989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077405    2.206516   10.102305    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596298    4.045935   10.897692    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809493    1.838312   10.829365    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275848    3.665904   11.690910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487181    1.467404   11.692135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940605    3.322171   12.516320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155818    1.113505   12.530066    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722961    2.940809   13.353984    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895732    0.725803   13.349669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378600    2.557735   14.157959    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608927    0.360989   14.177863    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049345    2.188666   14.960537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255721    0.017238   14.973792    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821268    1.829139   15.811742    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592753    4.017522   15.807557    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475862    1.451244   16.614296    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.252710    3.650107   16.604154    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174264    1.084585   17.481899    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006724    3.275956   17.519613    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911047    0.720498   18.275523    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705058    2.924459   18.260799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582243    0.388204   19.065252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368976    2.547873   19.073218    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864531    4.394209   10.091312    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665519    6.577914   10.066185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390536    6.211334   10.887159    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054318    5.848597   11.695461    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755253    5.478311   12.502661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506831    5.103898   13.340728    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164911    4.777288   14.144275    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669720    6.602582   15.003305    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864588    4.391676   14.956822    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391562    6.241388   15.796315    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083743    5.904318   16.621284    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785054    5.508471   17.487912    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457552    5.131953   18.260283    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.171840    4.785310   19.116782    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.955469    6.959061   19.029213    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:46:00  -116.646268  -1.45
iter:   2 06:46:50  -134.231250  -1.52  -1.90
iter:   3 06:47:41  -113.759359  -2.01  -1.56
iter:   4 06:48:32  -112.578268  -2.43  -2.13
iter:   5 06:49:23  -112.397103  -3.15  -2.38
iter:   6 06:50:13  -112.433014c -3.12  -2.49
iter:   7 06:51:05  -112.282624c -3.55  -2.46
iter:   8 06:51:55  -112.224708c -3.52  -2.65
iter:   9 06:52:47  -112.222056c -4.11  -2.94
iter:  10 06:53:39  -112.219490c -4.66  -3.02
iter:  11 06:54:31  -112.215824c -4.57  -3.08
iter:  12 06:55:22  -112.215796c -4.59  -3.21
iter:  13 06:56:13  -112.215631c -5.13  -3.36
iter:  14 06:57:04  -112.216041c -5.49  -3.45
iter:  15 06:57:55  -112.215075c -4.97  -3.42
iter:  16 06:58:45  -112.214447c -5.65  -3.73
iter:  17 06:59:35  -112.214553c -6.14  -3.95
iter:  18 07:00:26  -112.214344c -6.14  -3.98
iter:  19 07:01:17  -112.214347c -6.38  -4.15c
iter:  20 07:02:06  -112.214550c -6.61  -4.24c
iter:  21 07:02:56  -112.214391c -6.96  -4.12c
iter:  22 07:03:48  -112.214453c -6.87  -4.38c
iter:  23 07:04:39  -112.214439c -7.14  -4.56c
iter:  24 07:05:29  -112.214448c -7.62c -4.78c

Converged after 24 iterations.

Dipole moment: (-0.323941, -1.613375, 0.215948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.548476
Potential:      +25.206266
External:        +0.000000
XC:             +58.027710
Entropy (-ST):   -2.199570
Local:           -2.800164
--------------------------
Free energy:   -113.314233
Extrapolated:  -112.214448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45110    1.44503
  0   291     -0.41995    1.31197
  0   292     -0.38857    1.16432
  0   293     -0.37268    1.08615

  1   290     -0.43546    1.38021
  1   291     -0.41404    1.28503
  1   292     -0.38764    1.15978
  1   293     -0.36177    1.03180


Fermi level: -0.35540

No gap

Forces in eV/Ang:
  0 Au    0.07808    0.00665    0.09522
  1 Pd    0.02522    0.01625    0.20672
  2 Pd    0.05283    0.05343    0.01231
  3 Au    0.09715   -0.03113   -0.16631
  4 Pd   -0.08019   -0.03124   -0.17347
  5 Pd   -0.07176    0.00092   -0.11474
  6 Pd   -0.03505   -0.05100   -0.02763
  7 Pd   -0.07594   -0.01039    0.01024
  8 Pd    0.02566   -0.08753   -0.08971
  9 Au    0.08314    0.05636   -0.11318
 10 Pd   -0.02569   -0.02133   -0.09750
 11 Pd   -0.01246    0.00808   -0.09054
 12 Pd   -0.01617    0.03806    0.09582
 13 Pd    0.03900    0.01208   -0.04613
 14 Pd   -0.01947    0.05679   -0.00838
 15 Pd   -0.07901    0.04857    0.01112
 16 Pd    0.02165   -0.01885   -0.05402
 17 Au    0.22299    0.04068    0.10222
 18 Pd    0.13365    0.10606    0.09257
 19 Au   -0.03241    0.05380    0.26510
 20 Pd    0.11680   -0.08624    0.13086
 21 Pd    0.13574   -0.01320    0.03627
 22 Pd   -0.08737    0.03806   -0.05872
 23 Pd   -0.03861    0.02672   -0.08424
 24 Pd   -0.03670   -0.00674    0.06007
 25 Pd    0.06201   -0.01456    0.01741
 26 Pd    0.00867    0.03216   -0.02326
 27 Pd   -0.12967    0.00013   -0.13135
 28 Pd   -0.02618    0.03824   -0.02713
 29 Pd    0.03676   -0.00445    0.02662
 30 Pd   -0.02028    0.03164    0.01990
 31 Au   -0.06093   -0.03539    0.04641
 32 Au   -0.09661   -0.03783    0.14285
 33 Pd    0.02811   -0.05107   -0.01491
 34 Pd    0.04183   -0.18125   -0.04170
 35 Pd    0.03653   -0.05109    0.16730
 36 Pd   -0.00792   -0.00883    0.00123
 37 Au   -0.16749    0.08285   -0.01431
 38 Pd   -0.12266   -0.01302   -0.18519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.298295    0.004221   10.098197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080951    2.210138   10.133312    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604303    4.055465   10.901095    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824331    1.836035   10.797733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265719    3.662729   11.667262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479318    1.467914   11.675581    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930004    3.321412   12.510942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142549    1.115295   12.531963    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732820    2.932671   13.345220    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905534    0.730920   13.337272    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374852    2.553824   14.145110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611962    0.360810   14.169971    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042225    2.191109   14.966729    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255277    0.022236   14.966217    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824982    1.835188   15.812465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584668    4.020566   15.809678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476518    1.446085   16.606231    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.273062    3.652014   16.612168    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189243    1.093909   17.500984    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010207    3.277770   17.566644    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927960    0.707905   18.293732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724004    2.921571   18.264926    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570995    0.397185   19.055239    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361718    2.547503   19.061894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859261    4.392962   10.102952    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673027    6.572736   10.067623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393275    6.211551   10.884225    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035017    5.845841   11.677666    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749814    5.479176   12.494495    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515698    5.098116   13.342747    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160018    4.783993   14.142245    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663786    6.600117   15.012656    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852354    4.386282   14.967717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396779    6.238175   15.793064    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090545    5.892051   16.616110    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793126    5.505219   17.516950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450949    5.131507   18.260222    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.151250    4.799649   19.122678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937764    6.957140   18.996965    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:06:48  -113.603681  -2.03
iter:   2 07:07:39  -114.269128  -2.13  -2.14
iter:   3 07:08:30  -114.486896  -2.49  -2.12
iter:   4 07:09:22  -112.338309  -3.08  -2.06
iter:   5 07:10:11  -112.308144  -3.80  -2.84
iter:   6 07:11:02  -112.296506c -4.21  -2.94
iter:   7 07:11:54  -112.291379c -4.17  -3.07
iter:   8 07:12:46  -112.289749c -4.60  -3.21
iter:   9 07:13:38  -112.289954c -5.09  -3.34
iter:  10 07:14:29  -112.291266c -5.17  -3.40
iter:  11 07:15:20  -112.289020c -5.26  -3.36
iter:  12 07:16:12  -112.288703c -5.47  -3.64
iter:  13 07:17:09  -112.288767c -5.88  -3.75
iter:  14 07:18:00  -112.288520c -6.10  -3.86
iter:  15 07:18:51  -112.288461c -6.05  -3.96
iter:  16 07:19:40  -112.288366c -6.24  -4.12c
iter:  17 07:20:32  -112.288402c -6.68  -4.10c
iter:  18 07:21:22  -112.288280c -7.00  -4.19c
iter:  19 07:22:12  -112.288303c -7.21  -4.37c
iter:  20 07:23:01  -112.288254c -7.05  -4.41c
iter:  21 07:23:51  -112.288264c -7.45c -4.61c

Converged after 21 iterations.

Dipole moment: (-0.268439, -1.959422, 0.253254) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.261296
Potential:      +26.577941
External:        +0.000000
XC:             +58.290777
Entropy (-ST):   -2.190287
Local:           -2.800543
--------------------------
Free energy:   -113.383408
Extrapolated:  -112.288264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45821    1.44428
  0   291     -0.42522    1.30283
  0   292     -0.39464    1.15836
  0   293     -0.37953    1.08396

  1   290     -0.43889    1.36355
  1   291     -0.42042    1.28086
  1   292     -0.39160    1.14349
  1   293     -0.36551    1.01408


Fermi level: -0.36270

No gap

Forces in eV/Ang:
  0 Au    0.06437    0.00018    0.01442
  1 Pd    0.02925   -0.02100    0.06184
  2 Pd   -0.00112    0.01696   -0.02116
  3 Au    0.04687   -0.02161   -0.09000
  4 Pd   -0.05781   -0.01231   -0.09561
  5 Pd   -0.04086   -0.00481   -0.10576
  6 Pd    0.03091   -0.02933    0.09453
  7 Pd   -0.00439   -0.03091    0.06960
  8 Pd   -0.08404   -0.00299   -0.06729
  9 Au   -0.01630    0.03876   -0.01260
 10 Pd    0.00741    0.04596    0.00263
 11 Pd   -0.03776    0.00669   -0.07404
 12 Pd    0.05797   -0.00822    0.07368
 13 Pd    0.06530   -0.04152   -0.00109
 14 Pd   -0.10404    0.00209    0.02088
 15 Pd    0.01890    0.02165   -0.00757
 16 Pd    0.09167    0.01405   -0.06142
 17 Au    0.05237    0.00854    0.01332
 18 Pd    0.11334    0.04821   -0.00941
 19 Au    0.04396    0.02180    0.17909
 20 Pd    0.03743   -0.01033    0.04077
 21 Pd    0.02416   -0.00184    0.01969
 22 Pd   -0.02230   -0.01779   -0.03124
 23 Pd   -0.00258    0.04182   -0.04044
 24 Pd   -0.00455   -0.00490    0.00069
 25 Pd    0.05559    0.01965    0.00726
 26 Pd   -0.01882    0.04122   -0.05351
 27 Pd   -0.06537   -0.01804   -0.04569
 28 Pd   -0.01144    0.03956    0.09466
 29 Pd   -0.04763    0.06501    0.02549
 30 Pd    0.01343   -0.02649   -0.02271
 31 Au   -0.02664   -0.00255   -0.01871
 32 Au   -0.01014   -0.03175    0.06954
 33 Pd   -0.02053   -0.04358   -0.02124
 34 Pd    0.03832   -0.09916   -0.05461
 35 Pd   -0.00784   -0.04403    0.06421
 36 Pd    0.04863   -0.02645    0.00298
 37 Au   -0.15471    0.06454    0.00095
 38 Pd   -0.10451    0.00316   -0.04203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314174    0.005205   10.108433    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087525    2.209388   10.160624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608646    4.064300   10.900385    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.840320    1.832497   10.762138    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251708    3.659738   11.639837    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469814    1.467614   11.649621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926329    3.319767   12.522522    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133459    1.113023   12.544412    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727866    2.930172   13.331867    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907040    0.738328   13.330633    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373999    2.558674   14.139243    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610075    0.361078   14.156526    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045186    2.189493   14.977899    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262342    0.019969   14.961469    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813683    1.837655   15.817238    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585101    4.023599   15.809878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490325    1.444273   16.591848    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286229    3.652325   16.615079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213297    1.103542   17.512795    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.023474    3.279115   17.625497    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943144    0.699367   18.309766    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.737781    2.919194   18.269738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562053    0.401012   19.043994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356496    2.551803   19.049711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855698    4.391357   10.110916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685267    6.571477   10.069000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392511    6.215967   10.874250    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013767    5.839984   11.661319    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744157    5.483553   12.503080    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514698    5.102745   13.346978    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158499    4.784476   14.134904    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657805    6.599773   15.016093    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.845021    4.378293   14.979658    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396903    6.231622   15.787308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100789    5.876806   16.604971    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797701    5.498553   17.545548    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452330    5.127447   18.260543    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.117120    4.819037   19.130219    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.911380    6.956590   18.969876    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:25:06  -112.980062  -2.10
iter:   2 07:25:56  -113.507568  -2.40  -2.28
iter:   3 07:26:47  -113.554399  -2.70  -2.24
iter:   4 07:27:37  -112.379080  -3.26  -2.16
iter:   5 07:28:27  -112.342689  -4.14  -2.83
iter:   6 07:29:15  -112.340720c -4.33  -3.05
iter:   7 07:30:04  -112.338736c -4.44  -3.09
iter:   8 07:30:53  -112.334026c -4.55  -3.18
iter:   9 07:31:42  -112.333539c -5.10  -3.38
iter:  10 07:32:32  -112.334281c -5.04  -3.49
iter:  11 07:33:23  -112.333738c -5.41  -3.48
iter:  12 07:34:14  -112.332941c -5.88  -3.60
iter:  13 07:35:05  -112.332863c -5.99  -3.80
iter:  14 07:35:55  -112.332766c -5.93  -3.86
iter:  15 07:36:44  -112.332742c -6.26  -4.09c
iter:  16 07:37:34  -112.332645c -6.60  -4.21c
iter:  17 07:38:24  -112.332684c -6.82  -4.27c
iter:  18 07:39:15  -112.332650c -7.01  -4.30c
iter:  19 07:40:05  -112.332642c -7.25  -4.46c
iter:  20 07:40:58  -112.332680c -7.27  -4.50c
iter:  21 07:41:47  -112.332702c -7.50c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.199452, -2.023574, 0.258736) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.875314
Potential:      +27.843375
External:        +0.000000
XC:             +58.575034
Entropy (-ST):   -2.176800
Local:           -2.787396
--------------------------
Free energy:   -113.421102
Extrapolated:  -112.332702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.46976    1.45268
  0   291     -0.43070    1.28468
  0   292     -0.40214    1.14884
  0   293     -0.38795    1.07884

  1   290     -0.44464    1.34738
  1   291     -0.42759    1.27032
  1   292     -0.39678    1.12252
  1   293     -0.37159    0.99722


Fermi level: -0.37215

No gap

Forces in eV/Ang:
  0 Au    0.04634   -0.00549   -0.02239
  1 Pd    0.03942   -0.03626   -0.01624
  2 Pd   -0.05800    0.00298   -0.02819
  3 Au   -0.02217   -0.00006   -0.01834
  4 Pd   -0.01652   -0.00973    0.00529
  5 Pd    0.02565    0.00131   -0.03728
  6 Pd    0.03447   -0.00254    0.05946
  7 Pd    0.00316   -0.01486    0.04358
  8 Pd   -0.06671    0.02680   -0.02072
  9 Au   -0.03511    0.01159   -0.00110
 10 Pd   -0.00310    0.04011   -0.01223
 11 Pd   -0.01746    0.03820   -0.02719
 12 Pd    0.03835    0.00029    0.06666
 13 Pd    0.00527   -0.04407    0.01434
 14 Pd   -0.02641   -0.02083    0.03960
 15 Pd    0.00536   -0.02709   -0.01790
 16 Pd    0.03601   -0.01212   -0.03449
 17 Au    0.03513   -0.00026   -0.02217
 18 Pd    0.05007   -0.00495   -0.03762
 19 Au   -0.01061    0.05075    0.09482
 20 Pd   -0.03950    0.00516   -0.01811
 21 Pd   -0.01735   -0.00783   -0.01337
 22 Pd    0.03716   -0.02750   -0.04652
 23 Pd    0.03233    0.01478   -0.00415
 24 Pd    0.02584    0.00296    0.01223
 25 Pd    0.01695    0.02758    0.01785
 26 Pd   -0.04497    0.02890   -0.05499
 27 Pd    0.02240   -0.02407    0.00595
 28 Pd   -0.00450    0.01342    0.05368
 29 Pd   -0.06408    0.05664   -0.03056
 30 Pd    0.00725   -0.03938   -0.03003
 31 Au    0.00638   -0.02986    0.02824
 32 Au    0.06701   -0.02513    0.06820
 33 Pd    0.00381    0.01436   -0.02185
 34 Pd   -0.00215   -0.01893   -0.02114
 35 Pd   -0.00976   -0.00254   -0.03104
 36 Pd    0.01684   -0.01009   -0.00561
 37 Au   -0.06363    0.01204   -0.00377
 38 Pd   -0.05865    0.01496    0.04540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.325519    0.004953   10.110114    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094762    2.205132   10.169704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603276    4.068359   10.897200    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843401    1.831516   10.746077    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244898    3.657370   11.630734    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470034    1.467840   11.636284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927872    3.319467   12.531874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129487    1.111128   12.553224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720113    2.932160   13.325088    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904201    0.742090   13.327261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372764    2.564306   14.134270    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608250    0.366069   14.149095    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049323    2.189360   14.989594    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264005    0.014741   14.960991    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808898    1.836282   15.823792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584790    4.020862   15.807947    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497985    1.441205   16.582789    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296251    3.652370   16.613597    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227316    1.106071   17.514039    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.026150    3.285978   17.659411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944047    0.696064   18.313852    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.741611    2.917076   18.269611    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563256    0.399989   19.033582    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358295    2.554293   19.044683    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857467    4.391171   10.116464    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691308    6.573742   10.071824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386964    6.220439   10.864345    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008845    5.834845   11.655661    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741290    5.486054   12.510322    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507771    5.109866   13.344033    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158148    4.780664   14.128613    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656582    6.595526   15.022378    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850390    4.372330   14.992361    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398414    6.231901   15.782532    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103921    5.870026   16.598960    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798982    5.496555   17.552898    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453307    5.125226   18.259839    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.098126    4.827425   19.132969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.894919    6.958127   18.964160    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:43:02  -112.508093  -2.66
iter:   2 07:43:52  -113.588065  -2.88  -2.60
iter:   3 07:44:44  -112.508844  -3.13  -2.19
iter:   4 07:45:36  -112.353748  -3.92  -2.61
iter:   5 07:46:26  -112.351796c -4.46  -3.22
iter:   6 07:47:18  -112.349026c -4.94  -3.26
iter:   7 07:48:08  -112.347537c -4.87  -3.40
iter:   8 07:48:58  -112.347130c -5.35  -3.58
iter:   9 07:49:47  -112.346773c -5.57  -3.71
iter:  10 07:50:39  -112.347387c -5.70  -3.88
iter:  11 07:51:28  -112.346838c -6.11  -3.80
iter:  12 07:52:17  -112.346811c -6.35  -3.92
iter:  13 07:53:07  -112.346822c -6.37  -4.11c
iter:  14 07:53:58  -112.346789c -6.71  -4.31c
iter:  15 07:54:48  -112.346771c -6.94  -4.38c
iter:  16 07:55:37  -112.346706c -7.00  -4.45c
iter:  17 07:56:28  -112.346731c -7.40  -4.56c
iter:  18 07:57:18  -112.346690c -7.60c -4.52c

Converged after 18 iterations.

Dipole moment: (-0.179931, -1.855657, 0.239270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.534760
Potential:      +28.367170
External:        +0.000000
XC:             +58.677184
Entropy (-ST):   -2.171367
Local:           -2.770600
--------------------------
Free energy:   -113.432374
Extrapolated:  -112.346690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47617    1.46019
  0   291     -0.43428    1.28041
  0   292     -0.40516    1.14157
  0   293     -0.39131    1.07317

  1   290     -0.44749    1.34006
  1   291     -0.43118    1.26608
  1   292     -0.39954    1.11393
  1   293     -0.37499    0.99169


Fermi level: -0.37665

No gap

Forces in eV/Ang:
  0 Au    0.02798   -0.01036   -0.02144
  1 Pd    0.01748   -0.01243   -0.02591
  2 Pd   -0.04308   -0.01083   -0.01568
  3 Au   -0.01608    0.00612    0.01843
  4 Pd    0.01133    0.00580    0.03215
  5 Pd    0.02570    0.00026    0.00883
  6 Pd    0.01117    0.00374    0.01861
  7 Pd    0.00858    0.00837    0.01276
  8 Pd   -0.01810    0.01156   -0.00173
  9 Au   -0.02930    0.00775    0.03459
 10 Pd   -0.00658    0.01870   -0.00190
 11 Pd   -0.00083    0.01993   -0.01613
 12 Pd    0.02193   -0.01575    0.02312
 13 Pd   -0.01537   -0.02338    0.01468
 14 Pd    0.00222   -0.02934    0.02547
 15 Pd    0.04853   -0.03910   -0.00698
 16 Pd    0.01850    0.00911   -0.00397
 17 Au   -0.01928   -0.00174   -0.02507
 18 Pd   -0.03296   -0.02699   -0.00965
 19 Au   -0.02204    0.03930    0.04677
 20 Pd   -0.03506    0.01569   -0.01970
 21 Pd   -0.01507   -0.01141   -0.01983
 22 Pd    0.02197   -0.00273   -0.03922
 23 Pd    0.03006   -0.01083   -0.00479
 24 Pd    0.01843    0.00651    0.00529
 25 Pd   -0.02012    0.01408    0.00867
 26 Pd   -0.00564    0.00397   -0.01808
 27 Pd    0.02516   -0.00245    0.01678
 28 Pd   -0.00593    0.00359    0.02813
 29 Pd   -0.02441    0.02742   -0.03399
 30 Pd    0.00128   -0.01076   -0.01483
 31 Au    0.02552   -0.01513   -0.00057
 32 Au    0.02750   -0.01571    0.03945
 33 Pd    0.00750   -0.00055   -0.02344
 34 Pd   -0.00183    0.02301    0.00788
 35 Pd   -0.01908    0.01980   -0.03248
 36 Pd   -0.01776   -0.00075   -0.03261
 37 Au   -0.00503   -0.00574    0.01278
 38 Pd    0.00209    0.01140    0.04300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.331529    0.003605   10.108042    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098462    2.202715   10.168842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596972    4.067869   10.894557    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842249    1.831861   10.745141    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244636    3.657447   11.632336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472924    1.467900   11.634403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929784    3.319327   12.536020    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129664    1.111576   12.556554    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716053    2.933452   13.323010    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900379    0.744153   13.330316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371614    2.567728   14.132656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607467    0.369655   14.145030    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053098    2.187674   14.995548    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262880    0.010639   14.962637    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807808    1.832653   15.828127    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590328    4.015819   15.806698    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502004    1.441812   16.580356    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297241    3.652526   16.610896    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226637    1.103884   17.513036    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.023321    3.292772   17.672258    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940203    0.697102   18.312648    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.740954    2.915246   18.267284    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565888    0.399362   19.026527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362387    2.553759   19.042780    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860005    4.391944   10.118242    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690263    6.576083   10.073586    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385099    6.222177   10.860035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010654    5.833688   11.656158    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739998    5.487387   12.515410    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503264    5.114979   13.339387    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158286    4.778542   14.125873    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.659168    6.592520   15.023555    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854488    4.369067   15.000830    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399680    6.231493   15.778680    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104389    5.870175   16.598582    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796807    5.498236   17.550521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451568    5.124622   18.255645    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.093023    4.828476   19.134589    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891549    6.959817   18.968148    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:58:33  -112.363964  -3.25
iter:   2 07:59:23  -112.380761  -4.02  -3.10
iter:   3 08:00:15  -112.393983c -4.23  -2.93
iter:   4 08:01:06  -112.352401c -4.81  -2.89
iter:   5 08:01:56  -112.352227c -5.35  -3.54
iter:   6 08:02:46  -112.351771c -5.39  -3.61
iter:   7 08:03:37  -112.351723c -5.51  -3.76
iter:   8 08:04:30  -112.351706c -6.09  -3.92
iter:   9 08:05:21  -112.351602c -6.00  -4.04c
iter:  10 08:06:13  -112.351605c -6.39  -4.24c
iter:  11 08:07:03  -112.351531c -6.75  -4.32c
iter:  12 08:07:52  -112.351660c -6.89  -4.32c
iter:  13 08:08:44  -112.351556c -7.14  -4.22c
iter:  14 08:09:34  -112.351532c -7.08  -4.58c
iter:  15 08:10:26  -112.351532c -7.50c -4.79c

Converged after 15 iterations.

Dipole moment: (-0.165861, -1.645572, 0.216073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.502601
Potential:      +28.337820
External:        +0.000000
XC:             +58.673744
Entropy (-ST):   -2.171602
Local:           -2.774694
--------------------------
Free energy:   -113.437333
Extrapolated:  -112.351532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47705    1.46184
  0   291     -0.43519    1.28246
  0   292     -0.40542    1.14058
  0   293     -0.39105    1.06953

  1   290     -0.44781    1.33943
  1   291     -0.43203    1.26787
  1   292     -0.39995    1.11368
  1   293     -0.37545    0.99166


Fermi level: -0.37712

No gap

Forces in eV/Ang:
  0 Au    0.00574   -0.00483   -0.00719
  1 Pd    0.00769    0.00591   -0.00426
  2 Pd   -0.00929   -0.00398   -0.00780
  3 Au   -0.00070   -0.00344    0.02283
  4 Pd    0.00641    0.00863    0.01467
  5 Pd    0.01049    0.00135    0.00040
  6 Pd   -0.00088    0.00673    0.00356
  7 Pd   -0.00110    0.01189    0.00305
  8 Pd    0.00104    0.00648    0.00623
  9 Au   -0.00425    0.00221    0.01345
 10 Pd    0.00488   -0.00022   -0.00962
 11 Pd    0.00430    0.00573   -0.01016
 12 Pd   -0.00389   -0.01075    0.01809
 13 Pd   -0.00587   -0.00506    0.00376
 14 Pd    0.01208   -0.00871    0.01671
 15 Pd    0.01679   -0.01799   -0.01719
 16 Pd    0.00325   -0.00304   -0.01343
 17 Au   -0.00102    0.00145   -0.01083
 18 Pd   -0.01975   -0.01280   -0.00440
 19 Au   -0.01734    0.00578    0.03009
 20 Pd   -0.01427    0.01291   -0.00912
 21 Pd   -0.00687   -0.00139   -0.01373
 22 Pd   -0.00061   -0.00267   -0.03033
 23 Pd    0.01033   -0.00172   -0.00756
 24 Pd    0.00637   -0.00219    0.00754
 25 Pd   -0.00175    0.00593    0.01406
 26 Pd   -0.00071    0.00066   -0.00634
 27 Pd    0.01035    0.00590    0.00075
 28 Pd   -0.01218   -0.00391    0.01660
 29 Pd    0.00128    0.00219   -0.02688
 30 Pd    0.00185    0.00124   -0.00433
 31 Au    0.00748   -0.01714    0.00441
 32 Au    0.00515   -0.01340    0.01620
 33 Pd    0.01263   -0.00143   -0.02664
 34 Pd   -0.00768    0.01529    0.01355
 35 Pd   -0.00462    0.00844   -0.01297
 36 Pd   -0.01435    0.00190   -0.02791
 37 Au   -0.00236    0.00383    0.01574
 38 Pd    0.00649   -0.00038    0.02205

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.562    16.561   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.175    89.175   1.3% ||
Hamiltonian:                                14.264     0.085   0.0% |
 Atomic:                                     2.021     0.710   0.0% |
  XC Correction:                             1.311     1.311   0.0% |
 Calculate atomic Hamiltonians:              7.525     7.525   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 4.556     4.556   0.1% |
LCAO initialization:                        64.309     0.406   0.0% |
 LCAO eigensolver:                           5.331     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.299     0.299   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          4.645     4.645   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              57.087    57.087   0.8% |
 Set positions (LCAO WFS):                   1.485     0.418   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.667     0.667   0.0% |
  ST tci:                                    0.308     0.308   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.433     0.433   0.0% |
Redistribute:                                0.087     0.087   0.0% |
SCF-cycle:                                6631.874   127.261   1.9% ||
 Davidson:                                5752.784  1213.655  17.7% |------|
  Apply H:                                 483.896   473.975   6.9% |--|
   HMM T:                                    9.922     9.922   0.1% |
  Subspace diag:                           966.340     0.037   0.0% |
   calc_h_matrix:                          671.240   180.387   2.6% ||
    Apply H:                               490.852   480.187   7.0% |--|
     HMM T:                                 10.666    10.666   0.2% |
   diagonalize:                             16.988    16.988   0.2% |
   rotate_psi:                             278.075   278.075   4.1% |-|
  calc. matrices:                         2098.381  1140.302  16.6% |------|
   Apply H:                                958.079   938.456  13.7% |----|
    HMM T:                                  19.623    19.623   0.3% |
  diagonalize:                             434.071   434.071   6.3% |--|
  rotate_psi:                              556.442   556.442   8.1% |--|
 Density:                                  426.689     0.007   0.0% |
  Atomic density matrices:                   1.346     1.346   0.0% |
  Mix:                                     168.236   168.236   2.5% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          256.973   256.967   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              299.511     1.408   0.0% |
  Atomic:                                   59.371    35.185   0.5% |
   XC Correction:                           24.187    24.187   0.4% |
  Calculate atomic Hamiltonians:           141.902   141.902   2.1% ||
  Communicate:                               2.868     2.868   0.0% |
  Poisson:                                   1.089     1.089   0.0% |
  XC 3D grid:                               92.873    92.873   1.4% ||
 Orthonormalize:                            25.628     0.003   0.0% |
  calc_s_matrix:                             4.196     4.196   0.1% |
  inverse-cholesky:                          0.859     0.859   0.0% |
  projections:                              13.945    13.945   0.2% |
  rotate_psi_s:                              6.626     6.626   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.632    35.632   0.5% |
-------------------------------------------------------------------
Total:                                              6852.336 100.0%

Memory usage: 959.52 MiB
Date: Mon Mar 27 08:10:42 2023
