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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 05:23:22 2023
Arch:   x86_64
Pid:    68321
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: -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: 173.92 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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                APd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Au     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     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 Pd     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 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     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 Au     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 Au     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 Pd     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 Pd     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 Au     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 Pd     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 Au    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 Au     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 05:25:29  -144.668191
iter:   2 05:26:12  -136.161727  -1.33  -1.20
iter:   3 05:26:55  -156.911839  -1.31  -1.26
iter:   4 05:27:36  -128.718904  -1.45  -1.19
iter:   5 05:28:20  -119.447680  -0.75  -1.34
iter:   6 05:29:03  -115.336325  -1.79  -1.68
iter:   7 05:29:44  -114.206994  -2.16  -1.77
iter:   8 05:30:26  -115.463855  -1.85  -1.83
iter:   9 05:31:10  -112.420283  -2.54  -1.88
iter:  10 05:31:54  -112.079192  -2.83  -2.01
iter:  11 05:32:36  -111.974434  -2.76  -2.07
iter:  12 05:33:19  -111.833073c -2.62  -2.16
iter:  13 05:34:03  -111.696943c -3.15  -2.26
iter:  14 05:34:44  -112.237437  -3.15  -2.44
iter:  15 05:35:26  -111.649973  -3.64  -2.23
iter:  16 05:36:02  -111.614802  -3.44  -2.59
iter:  17 05:36:39  -111.610817c -3.77  -2.84
iter:  18 05:37:20  -111.616632c -4.07  -2.97
iter:  19 05:38:03  -111.608956c -4.60  -2.98
iter:  20 05:38:45  -111.608744c -4.90  -3.11
iter:  21 05:39:27  -111.607269c -4.95  -3.20
iter:  22 05:40:09  -111.613545c -5.14  -3.42
iter:  23 05:40:51  -111.607206c -5.33  -3.24
iter:  24 05:41:33  -111.607590c -5.94  -3.59
iter:  25 05:42:16  -111.607139c -6.16  -3.75
iter:  26 05:43:12  -111.607092c -6.13  -3.82
iter:  27 05:43:55  -111.606915c -6.22  -3.99
iter:  28 05:44:37  -111.607272c -6.50  -4.16c
iter:  29 05:45:21  -111.606770c -6.86  -4.05c
iter:  30 05:46:03  -111.606917c -7.03  -4.21c
iter:  31 05:46:45  -111.606783c -7.34  -4.42c
iter:  32 05:47:28  -111.606818c -7.26  -4.49c
iter:  33 05:48:12  -111.606814c -7.76c -4.59c

Converged after 33 iterations.

Dipole moment: (0.378914, 0.680428, -0.187466) |e|*Ang

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

Kinetic:       -177.482155
Potential:      +13.484792
External:        +0.000000
XC:             +56.299038
Entropy (-ST):   -2.166699
Local:           -2.825139
--------------------------
Free energy:   -112.690163
Extrapolated:  -111.606814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39986    1.38072
  0   291     -0.37827    1.28484
  0   292     -0.35897    1.19395
  0   293     -0.32932    1.04818

  1   290     -0.39358    1.35355
  1   291     -0.36731    1.23375
  1   292     -0.34007    1.10159
  1   293     -0.32443    1.02373


Fermi level: -0.31968

No gap

Forces in eV/Ang:
  0 Pd    0.27344    0.07551    0.62154
  1 Pd    0.11494   -0.01475    0.46793
  2 Pd    0.01061    0.05658   -0.18262
  3 Pd   -0.07386    0.02707   -0.04388
  4 Pd    0.09640   -0.08846   -0.32315
  5 Pd    0.06577   -0.09876   -0.35358
  6 Pd   -0.23816    0.00723   -0.12922
  7 Pd   -0.04322    0.08567   -0.26163
  8 Au   -0.19975   -0.32927   -0.23190
  9 Pd   -0.08653    0.09685   -0.18985
 10 Pd    0.29226   -0.10328    0.00783
 11 Pd    0.03914   -0.05530    0.03833
 12 Pd    0.00689    0.27913   -0.10005
 13 Au   -0.23586    0.05015   -0.08735
 14 Pd   -0.08612   -0.04169    0.14106
 15 Au    0.19802   -0.33017    0.37933
 16 Pd   -0.03586   -0.06064    0.10464
 17 Pd    0.18428   -0.14760   -0.04427
 18 Pd    0.06527    0.42669    0.29721
 19 Pd    0.04592   -0.23358    0.15003
 20 Pd    0.24659    0.16156    0.09872
 21 Pd   -0.00587   -0.27682    0.07805
 22 Pd   -0.19636    0.20756   -0.16526
 23 Pd   -0.02503    0.02457   -0.20811
 24 Pd   -0.03081   -0.00388    0.24146
 25 Pd   -0.05689   -0.00501    0.09031
 26 Pd    0.00924    0.08680   -0.10618
 27 Pd   -0.16065   -0.15127   -0.41030
 28 Pd   -0.20228    0.02875   -0.35778
 29 Au    0.40230    0.13982   -0.38340
 30 Pd    0.09302   -0.11528    0.05096
 31 Au    0.06758    0.47423   -0.09067
 32 Pd   -0.42956   -0.29855   -0.14452
 33 Pd    0.30150    0.22016    0.13062
 34 Pd   -0.14253   -0.08352   -0.12811
 35 Au    0.00398   -0.04275    0.86510
 36 Pd    0.04707    0.01112    0.08049
 37 Au   -0.19197   -0.15601    0.07555
 38 Au   -0.11640    0.16579   -0.03783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306992    0.007551   10.131168    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085973    2.196736   10.115807    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588460    4.035713   10.869977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785181    1.834550   10.883851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289288    3.654840   11.675149    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491393    1.455598   11.672106    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948080    3.298040   12.513767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172742    1.107673   12.500526    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670008    2.898022   13.322725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886498    0.742422   13.326929    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411457    2.554252   14.165922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591313    0.360839   14.168972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075169    2.226125   14.974360    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256061    0.005015   14.975629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783955    1.827673   15.817695    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607201    3.997037   15.841522    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481229    1.459410   16.633278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298075    3.648926   16.618387    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183591    1.141775   17.471760    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976487    3.273959   17.457042    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919810    0.748893   18.271136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689396    2.903266   18.269070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567763    0.387124   19.063964    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379728    2.567037   19.059678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866231    4.396035   10.093160    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658455    6.594134   10.078045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383155    6.236946   10.877621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058415    5.846770   11.666434    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746500    5.498404   12.490911    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525045    5.143142   13.307574    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186365    4.751263   14.170235    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670902    6.642057   14.975297    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.826356    4.366568   14.969912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412381    6.250282   15.816651    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.060227    5.853546   16.610003    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.767125    5.491254   17.528550    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489522    5.130272   18.269314    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.157866    4.747191   19.088045    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960256    6.977582   19.076707    ( 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 05:49:55  -126.334857  -1.28
iter:   2 05:50:46  -195.754350  -0.74  -1.63
iter:   3 05:51:29  -119.710518  -1.39  -1.25
iter:   4 05:52:13  -113.604231  -1.95  -1.86
iter:   5 05:52:57  -112.574165  -2.66  -2.19
iter:   6 05:53:49  -112.101449  -2.55  -2.33
iter:   7 05:54:32  -112.290088  -3.08  -2.43
iter:   8 05:55:17  -111.962544  -3.60  -2.34
iter:   9 05:55:58  -111.914308  -3.54  -2.64
iter:  10 05:56:44  -111.898675c -3.84  -2.78
iter:  11 05:57:25  -111.894290c -4.46  -2.93
iter:  12 05:58:11  -111.890344c -4.57  -3.00
iter:  13 05:58:56  -111.907568c -4.72  -3.07
iter:  14 05:59:40  -111.890155c -4.32  -2.99
iter:  15 06:00:23  -111.888009c -4.98  -3.20
iter:  16 06:01:07  -111.887698c -5.35  -3.43
iter:  17 06:01:53  -111.887378c -5.04  -3.50
iter:  18 06:02:33  -111.887483c -5.45  -3.68
iter:  19 06:03:16  -111.886913c -5.86  -3.75
iter:  20 06:04:01  -111.887611c -6.13  -3.94
iter:  21 06:04:46  -111.886716c -6.14  -3.84
iter:  22 06:05:30  -111.886832c -6.52  -4.14c
iter:  23 06:06:14  -111.886755c -6.96  -4.22c
iter:  24 06:06:58  -111.886768c -6.97  -4.31c
iter:  25 06:07:43  -111.886838c -7.14  -4.41c
iter:  26 06:08:26  -111.886755c -7.48c -4.54c

Converged after 26 iterations.

Dipole moment: (0.377516, -0.006243, -0.105431) |e|*Ang

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

Kinetic:       -184.508908
Potential:      +19.663633
External:        +0.000000
XC:             +56.899260
Entropy (-ST):   -2.167378
Local:           -2.857052
--------------------------
Free energy:   -112.970444
Extrapolated:  -111.886755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41084    1.40448
  0   291     -0.38063    1.27100
  0   292     -0.36133    1.17947
  0   293     -0.33448    1.04716

  1   290     -0.39583    1.33985
  1   291     -0.37242    1.23256
  1   292     -0.34097    1.07947
  1   293     -0.32598    1.00468


Fermi level: -0.32504

No gap

Forces in eV/Ang:
  0 Pd    0.18752    0.02681    0.26677
  1 Pd    0.10634    0.00493    0.15431
  2 Pd    0.02790    0.00243   -0.08994
  3 Pd    0.00424   -0.00230   -0.11785
  4 Pd   -0.05156   -0.03055   -0.24496
  5 Pd   -0.03315    0.02128   -0.18388
  6 Pd   -0.10860    0.05193   -0.00807
  7 Pd   -0.07306    0.01709    0.11985
  8 Au    0.13664    0.10948    0.03073
  9 Pd   -0.10959   -0.00915   -0.07300
 10 Pd   -0.03748    0.05268   -0.11685
 11 Pd    0.04633    0.05092   -0.05013
 12 Pd   -0.04043   -0.01998   -0.07817
 13 Au    0.09422   -0.02939   -0.02495
 14 Pd    0.02885    0.06303   -0.03318
 15 Au   -0.07977    0.19494   -0.16308
 16 Pd    0.07976   -0.07342   -0.00018
 17 Pd    0.09347   -0.00793   -0.03184
 18 Pd    0.11741    0.00207    0.12870
 19 Pd    0.07231   -0.00829    0.15048
 20 Pd    0.02557   -0.04255    0.11323
 21 Pd   -0.01700   -0.06788    0.13933
 22 Pd   -0.02808    0.03058    0.03709
 23 Pd   -0.07408    0.03886   -0.07150
 24 Pd   -0.00581   -0.06586    0.05469
 25 Pd    0.07514   -0.04342   -0.00287
 26 Pd    0.01149    0.09638   -0.18035
 27 Pd   -0.20345   -0.08729   -0.14261
 28 Pd   -0.02133    0.00124    0.06893
 29 Au   -0.09848   -0.12285    0.08044
 30 Pd   -0.04664   -0.00184   -0.09178
 31 Au   -0.10485   -0.22983    0.08913
 32 Pd    0.16569    0.07781    0.04576
 33 Pd   -0.03114   -0.07615   -0.03412
 34 Pd    0.12590   -0.04782    0.06603
 35 Au    0.04741   -0.00130    0.23525
 36 Pd    0.02877    0.03145    0.04790
 37 Au   -0.06443    0.00202    0.00220
 38 Au   -0.24325    0.09794   -0.03980

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333618    0.012198   10.174417    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100146    2.196930   10.143327    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591727    4.037283   10.856019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783934    1.834926   10.870073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285930    3.649488   11.641154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489321    1.455622   11.644024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930817    3.303832   12.509909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163830    1.111503   12.507465    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680194    2.902276   13.320697    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872629    0.743667   13.314638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414147    2.557573   14.153447    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597236    0.365077   14.164427    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070949    2.230408   14.963582    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260819    0.002990   14.970909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785091    1.833538   15.817359    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603134    4.010526   15.832619    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489040    1.450056   16.635675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312455    3.644659   16.613915    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197815    1.151854   17.492564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985379    3.267666   17.476806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928274    0.748016   18.285680    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687420    2.889521   18.285964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560187    0.395230   19.064164    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371126    2.571814   19.047128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864890    4.388812   10.104661    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665279    6.589315   10.079819    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384613    6.249389   10.855635    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032668    5.833822   11.641512    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739517    5.499202   12.490113    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.523669    5.133064   13.307431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183462    4.748402   14.161471    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661106    6.628116   14.982857    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834382    4.368102   14.971531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415972    6.247119   15.815972    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070572    5.846437   16.614197    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772352    5.490125   17.574010    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493725    5.133935   18.276360    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.146454    4.743807   19.090028    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.931221    6.992020   19.071522    ( 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 06:09:34  -116.768984  -1.90
iter:   2 06:10:17  -152.710961  -1.22  -1.87
iter:   3 06:11:03  -115.650974  -1.85  -1.44
iter:   4 06:11:46  -112.353902  -2.34  -2.06
iter:   5 06:12:31  -112.109858  -3.22  -2.54
iter:   6 06:13:14  -112.015919  -3.45  -2.69
iter:   7 06:13:58  -112.029824c -3.83  -2.86
iter:   8 06:14:42  -111.993453c -4.66  -2.78
iter:   9 06:15:26  -111.986124c -4.37  -3.02
iter:  10 06:16:11  -111.983498c -4.64  -3.18
iter:  11 06:16:55  -111.982188c -5.14  -3.30
iter:  12 06:17:37  -111.980531c -5.03  -3.37
iter:  13 06:18:20  -111.981013c -5.43  -3.42
iter:  14 06:19:05  -111.979859c -5.61  -3.62
iter:  15 06:19:47  -111.979738c -5.70  -3.61
iter:  16 06:20:31  -111.979704c -5.92  -3.85
iter:  17 06:21:16  -111.979741c -6.08  -4.03c
iter:  18 06:22:00  -111.979760c -6.48  -4.10c
iter:  19 06:22:43  -111.979491c -6.62  -4.19c
iter:  20 06:23:26  -111.979746c -6.96  -4.25c
iter:  21 06:24:11  -111.979546c -6.88  -4.32c
iter:  22 06:24:54  -111.979613c -7.23  -4.46c
iter:  23 06:25:36  -111.979648c -7.37  -4.60c
iter:  24 06:26:19  -111.979697c -7.53c -4.74c

Converged after 24 iterations.

Dipole moment: (0.087228, -0.442603, -0.049490) |e|*Ang

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

Kinetic:       -187.870419
Potential:      +22.456738
External:        +0.000000
XC:             +57.322580
Entropy (-ST):   -2.153642
Local:           -2.811775
--------------------------
Free energy:   -113.056518
Extrapolated:  -111.979697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41625    1.39540
  0   291     -0.38931    1.27610
  0   292     -0.36861    1.17804
  0   293     -0.34179    1.04581

  1   290     -0.40011    1.32520
  1   291     -0.37873    1.22656
  1   292     -0.34697    1.07166
  1   293     -0.33202    0.99704


Fermi level: -0.33262

No gap

Forces in eV/Ang:
  0 Pd    0.12847   -0.00666    0.05564
  1 Pd    0.06783   -0.02758    0.00416
  2 Pd    0.01838    0.00842   -0.05753
  3 Pd    0.05147    0.02121   -0.03236
  4 Pd   -0.12228    0.01075   -0.16706
  5 Pd   -0.05820    0.05032   -0.10353
  6 Pd    0.03641    0.05136    0.08940
  7 Pd   -0.05707   -0.00827    0.17684
  8 Au    0.00207    0.01938   -0.06212
  9 Pd    0.00244    0.00040    0.01574
 10 Pd   -0.05823    0.01534   -0.06749
 11 Pd   -0.02174    0.01198   -0.07827
 12 Pd    0.03832   -0.06839    0.02590
 13 Au    0.02581   -0.02958    0.00388
 14 Pd   -0.00643   -0.02964   -0.02840
 15 Au   -0.01280    0.04389    0.04851
 16 Pd    0.05140    0.01953   -0.06043
 17 Pd    0.00751    0.00445   -0.04603
 18 Pd    0.10748   -0.06676    0.03898
 19 Pd    0.06623    0.03021    0.08032
 20 Pd   -0.02276   -0.07226    0.04141
 21 Pd    0.02016    0.03997    0.02338
 22 Pd   -0.01064   -0.04016    0.04116
 23 Pd   -0.06832    0.05786   -0.03386
 24 Pd    0.02484   -0.04371    0.00803
 25 Pd    0.08654   -0.05113   -0.00214
 26 Pd   -0.04081    0.03856   -0.07642
 27 Pd   -0.13561   -0.03975   -0.00994
 28 Pd   -0.02055   -0.00863    0.03818
 29 Au   -0.03655    0.03757   -0.06672
 30 Pd   -0.01652    0.05328   -0.07782
 31 Au   -0.02384   -0.04485    0.09175
 32 Pd    0.06476    0.03473    0.06545
 33 Pd   -0.02525   -0.04351   -0.04073
 34 Pd    0.11651   -0.03667    0.02819
 35 Au    0.02604   -0.00043    0.14729
 36 Pd   -0.00140   -0.00859   -0.00415
 37 Au   -0.01440    0.02280   -0.00360
 38 Au   -0.18780    0.05571    0.01010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372681    0.014598   10.215077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120391    2.192227   10.165086    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596614    4.040329   10.836587    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790748    1.839046   10.856980    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265324    3.647214   11.591161    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479567    1.462526   11.607166    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924475    3.315442   12.520863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149136    1.113366   12.536515    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682790    2.902781   13.305888    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864636    0.745812   13.308128    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410196    2.560288   14.135954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597243    0.368419   14.149663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075254    2.225391   14.960873    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264040   -0.002217   14.967836    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783324    1.831000   15.814565    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601867    4.019825   15.841755    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501052    1.447603   16.628420    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323816    3.641016   16.603316    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223937    1.152272   17.514127    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001626    3.265986   17.502516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932499    0.737961   18.301485    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689669    2.884999   18.299671    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551614    0.395801   19.068648    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354991    2.584242   19.031972    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867872    4.377787   10.115482    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682311    6.578275   10.081716    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378718    6.263467   10.830086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994545    5.818329   11.620983    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729515    5.498605   12.490729    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.522872    5.136218   13.290572    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180612    4.754073   14.144805    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653127    6.620566   15.000629    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842870    4.370219   14.981087    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418101    6.241542   15.810798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093116    5.835458   16.619126    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779417    5.488840   17.634654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496347    5.134550   18.280481    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.135356    4.743540   19.091570    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.883400    7.011143   19.069979    ( 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 06:27:27  -114.886838  -1.79
iter:   2 06:28:09  -134.026810  -1.53  -1.99
iter:   3 06:28:51  -113.522834  -2.04  -1.60
iter:   4 06:29:34  -112.151165  -2.63  -2.22
iter:   5 06:30:17  -112.117077  -3.33  -2.66
iter:   6 06:31:00  -112.121319c -3.79  -2.68
iter:   7 06:31:43  -112.058890c -4.36  -2.72
iter:   8 06:32:26  -112.053127c -4.12  -2.97
iter:   9 06:33:10  -112.049415c -4.61  -3.11
iter:  10 06:33:54  -112.045828c -4.81  -3.22
iter:  11 06:34:35  -112.045209c -5.15  -3.35
iter:  12 06:35:19  -112.044676c -5.14  -3.46
iter:  13 06:36:01  -112.044444c -5.42  -3.63
iter:  14 06:36:44  -112.045202c -5.69  -3.72
iter:  15 06:37:26  -112.044171c -5.88  -3.83
iter:  16 06:38:10  -112.044383c -6.11  -3.84
iter:  17 06:38:53  -112.044293c -6.54  -4.00c
iter:  18 06:39:37  -112.044142c -6.10  -4.04c
iter:  19 06:40:18  -112.044102c -6.69  -4.28c
iter:  20 06:41:01  -112.044059c -6.93  -4.39c
iter:  21 06:41:46  -112.044584c -6.94  -4.51c
iter:  22 06:42:27  -112.044147c -7.29  -4.24c
iter:  23 06:43:10  -112.044190c -7.72c -4.66c

Converged after 23 iterations.

Dipole moment: (-0.407100, -1.096320, 0.033093) |e|*Ang

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

Kinetic:       -190.685391
Potential:      +24.729870
External:        +0.000000
XC:             +57.786581
Entropy (-ST):   -2.132389
Local:           -2.809055
--------------------------
Free energy:   -113.110385
Extrapolated:  -112.044190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42513    1.38427
  0   291     -0.40387    1.29016
  0   292     -0.37718    1.16382
  0   293     -0.35235    1.04112

  1   290     -0.40777    1.30792
  1   291     -0.39065    1.22854
  1   292     -0.35645    1.06156
  1   293     -0.34291    0.99391


Fermi level: -0.34412

No gap

Forces in eV/Ang:
  0 Pd    0.04582   -0.02791   -0.07510
  1 Pd    0.01385   -0.05482   -0.01931
  2 Pd   -0.01919    0.00837   -0.04046
  3 Pd    0.03744    0.01152    0.00002
  4 Pd   -0.05022   -0.02697   -0.05025
  5 Pd   -0.00051    0.01407   -0.03265
  6 Pd    0.02602   -0.00138    0.07279
  7 Pd    0.00968    0.02208    0.05321
  8 Au   -0.01763    0.04254    0.01122
  9 Pd    0.02816    0.00028    0.05459
 10 Pd   -0.07122    0.05257   -0.01073
 11 Pd   -0.02595    0.02662   -0.05589
 12 Pd    0.02614   -0.01517    0.10083
 13 Au   -0.04631   -0.01454    0.06149
 14 Pd    0.03213   -0.03696   -0.00038
 15 Au   -0.00561   -0.05234    0.00533
 16 Pd    0.00874    0.00084   -0.05148
 17 Pd    0.01420    0.00061   -0.04115
 18 Pd   -0.00139   -0.05593   -0.00081
 19 Pd    0.02442    0.03176    0.00915
 20 Pd   -0.00677   -0.03908   -0.00616
 21 Pd    0.00702    0.02808   -0.04184
 22 Pd   -0.03622   -0.04883   -0.03590
 23 Pd   -0.01674    0.02668   -0.01610
 24 Pd    0.02202    0.00013   -0.02109
 25 Pd    0.04734   -0.00126    0.01554
 26 Pd   -0.04663    0.00089   -0.03632
 27 Pd   -0.00537    0.01607    0.04177
 28 Pd    0.01388    0.00951    0.03464
 29 Au   -0.05829    0.04802   -0.03342
 30 Pd   -0.01779    0.00623   -0.01127
 31 Au    0.04733   -0.01807    0.03438
 32 Pd    0.02620   -0.01430    0.07728
 33 Pd    0.02366   -0.00235   -0.03876
 34 Pd    0.03578    0.00534   -0.01334
 35 Au   -0.03933    0.03494    0.06066
 36 Pd    0.00241   -0.00393   -0.00928
 37 Au    0.02033    0.00582   -0.02227
 38 Au   -0.04753    0.02231    0.04580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389336    0.012298   10.219798    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127808    2.184579   10.171071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595530    4.042192   10.825918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796296    1.841262   10.852629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255206    3.642518   11.570942    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477647    1.465322   11.592208    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923737    3.318093   12.531063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146491    1.117141   12.548767    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682357    2.908487   13.304269    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864598    0.746507   13.311780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401356    2.567735   14.129789    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594952    0.372909   14.139546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078600    2.223647   14.971297    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259223   -0.005159   14.974216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787145    1.826803   15.814167    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600550    4.016502   15.842987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505305    1.445779   16.621251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329922    3.639658   16.595653    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230360    1.147378   17.521161    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008810    3.268449   17.511154    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933947    0.731444   18.305695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690608    2.885322   18.299395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544245    0.391262   19.064720    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348859    2.590414   19.025257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870885    4.374858   10.116686    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692063    6.575539   10.084362    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372127    6.267937   10.817768    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983391    5.815602   11.618491    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728289    5.499858   12.494642    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.515671    5.141364   13.283127    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177564    4.755213   14.139335    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656310    6.615432   15.008951    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848313    4.368666   14.992454    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422331    6.240089   15.805122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102774    5.833115   16.618768    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.776461    5.492791   17.660348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497789    5.134740   18.281184    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.134082    4.743520   19.089424    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.864891    7.019536   19.074626    ( 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 06:44:16  -112.248764  -2.57
iter:   2 06:45:01  -112.791459  -2.94  -2.58
iter:   3 06:45:41  -112.446293  -3.12  -2.30
iter:   4 06:46:26  -112.067171  -3.82  -2.38
iter:   5 06:47:10  -112.065509  -4.55  -3.24
iter:   6 06:47:55  -112.063479c -4.90  -3.29
iter:   7 06:48:37  -112.062357c -4.80  -3.39
iter:   8 06:49:22  -112.061395c -5.31  -3.54
iter:   9 06:50:08  -112.060913c -5.56  -3.69
iter:  10 06:50:51  -112.061744c -5.63  -3.60
iter:  11 06:51:33  -112.061227c -6.03  -3.84
iter:  12 06:52:17  -112.061263c -6.08  -4.00c
iter:  13 06:53:03  -112.061179c -6.37  -4.15c
iter:  14 06:53:44  -112.061030c -6.50  -4.23c
iter:  15 06:54:29  -112.061007c -6.97  -4.35c
iter:  16 06:55:12  -112.060863c -6.99  -4.44c
iter:  17 06:55:55  -112.061111c -7.34  -4.48c
iter:  18 06:56:42  -112.060959c -7.30  -4.53c
iter:  19 06:57:28  -112.060987c -7.80c -4.79c

Converged after 19 iterations.

Dipole moment: (-0.601858, -1.224110, 0.050698) |e|*Ang

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

Kinetic:       -191.902638
Potential:      +25.723259
External:        +0.000000
XC:             +57.984401
Entropy (-ST):   -2.123427
Local:           -2.804294
--------------------------
Free energy:   -113.122701
Extrapolated:  -112.060987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42876    1.38001
  0   291     -0.40964    1.29538
  0   292     -0.38138    1.16175
  0   293     -0.35623    1.03739

  1   290     -0.41153    1.30398
  1   291     -0.39524    1.22835
  1   292     -0.36051    1.05874
  1   293     -0.34815    0.99700


Fermi level: -0.34875

No gap

Forces in eV/Ang:
  0 Pd    0.00642   -0.02796   -0.05081
  1 Pd    0.00673   -0.02979   -0.00016
  2 Pd   -0.02184   -0.00391   -0.01627
  3 Pd    0.01380    0.01432    0.02747
  4 Pd    0.00173   -0.00609    0.00929
  5 Pd    0.02215   -0.01284    0.00357
  6 Pd    0.00922   -0.01065    0.01938
  7 Pd    0.00666    0.00617    0.01055
  8 Au   -0.03323    0.01922   -0.01282
  9 Pd    0.01574    0.02890    0.03598
 10 Pd   -0.00327    0.01424   -0.00512
 11 Pd   -0.01081    0.00768   -0.04740
 12 Pd   -0.00297   -0.02120    0.06836
 13 Au   -0.00318    0.00845    0.01188
 14 Pd    0.01876   -0.03398    0.01465
 15 Au    0.01475   -0.01985    0.03038
 16 Pd   -0.00625    0.00835   -0.00952
 17 Pd   -0.00673    0.00293   -0.00227
 18 Pd   -0.02948   -0.01680   -0.00534
 19 Pd   -0.00331   -0.00222   -0.00060
 20 Pd   -0.01147   -0.00321   -0.02322
 21 Pd    0.00215    0.01081   -0.04088
 22 Pd   -0.00842   -0.01966   -0.04986
 23 Pd    0.00466   -0.00602   -0.01873
 24 Pd   -0.00147    0.01232    0.00631
 25 Pd   -0.00074    0.02376    0.02446
 26 Pd    0.00076   -0.02227   -0.00346
 27 Pd    0.04555    0.02677    0.03130
 28 Pd   -0.01975    0.02492    0.02041
 29 Au   -0.00035    0.03232   -0.03424
 30 Pd   -0.01758   -0.01465   -0.00620
 31 Au    0.01571   -0.00428    0.01939
 32 Pd   -0.00450   -0.00848    0.04429
 33 Pd    0.02208   -0.01520   -0.03368
 34 Pd   -0.01319    0.01286    0.00844
 35 Au   -0.01640    0.02373    0.02300
 36 Pd   -0.01105   -0.01338   -0.03074
 37 Au    0.02437   -0.00474   -0.02820
 38 Au   -0.01184    0.02294    0.04709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.395016    0.008182   10.215327    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130968    2.178869   10.173063    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592538    4.042100   10.820841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799488    1.843618   10.854522    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252711    3.640433   11.566186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479898    1.464473   11.588306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924256    3.317588   12.536058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146388    1.118928   12.553857    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678873    2.913301   13.302649    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.866064    0.750323   13.317086    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398358    2.571818   14.126988    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593243    0.375355   14.130625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078745    2.220199   14.982398    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258321   -0.004959   14.977270    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790795    1.821769   15.815712    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601537    4.014440   15.845922    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505972    1.446004   16.618227    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330952    3.639770   16.593366    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228593    1.143730   17.522676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010457    3.268867   17.513875    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932792    0.729126   18.304237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690997    2.886580   18.294713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541323    0.387637   19.057524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347625    2.591288   19.020937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871396    4.375415   10.117926    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694755    6.577785   10.088128    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370707    6.266582   10.813386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.985692    5.818085   11.621465    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725471    5.503421   12.498923    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.512982    5.145972   13.277685    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174184    4.753588   14.136694    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.658513    6.611921   15.014019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850311    4.367824   15.001357    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.425875    6.237177   15.799063    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104142    5.834051   16.620235    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.773824    5.496899   17.670215    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496838    5.133228   18.277567    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.136743    4.743002   19.085163    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.857671    7.024982   19.081713    ( 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 06:58:41  -112.184630  -3.10
iter:   2 06:59:29  -115.188045  -2.71  -2.62
iter:   3 07:00:17  -112.104903  -3.11  -1.99
iter:   4 07:01:07  -112.068867  -3.99  -2.97
iter:   5 07:01:57  -112.068286c -4.89  -3.51
iter:   6 07:02:47  -112.068186c -5.30  -3.51
iter:   7 07:03:35  -112.067667c -5.29  -3.71
iter:   8 07:04:25  -112.067729c -5.92  -3.83
iter:   9 07:05:14  -112.067807c -5.94  -4.01c
iter:  10 07:06:02  -112.067576c -6.24  -4.09c
iter:  11 07:06:51  -112.067650c -6.67  -4.26c
iter:  12 07:07:41  -112.067364c -6.85  -4.32c
iter:  13 07:08:30  -112.067400c -6.95  -4.57c
iter:  14 07:09:18  -112.067416c -7.42c -4.78c

Converged after 14 iterations.

Dipole moment: (-0.615398, -1.264147, 0.057502) |e|*Ang

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

Kinetic:       -191.899496
Potential:      +25.709085
External:        +0.000000
XC:             +57.984755
Entropy (-ST):   -2.121613
Local:           -2.800952
--------------------------
Free energy:   -113.128222
Extrapolated:  -112.067416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42904    1.37736
  0   291     -0.41067    1.29602
  0   292     -0.38310    1.16575
  0   293     -0.35634    1.03347

  1   290     -0.41234    1.30358
  1   291     -0.39563    1.22596
  1   292     -0.36143    1.05884
  1   293     -0.34982    1.00086


Fermi level: -0.34964

No gap

Forces in eV/Ang:
  0 Pd   -0.00422   -0.01488   -0.01856
  1 Pd    0.00464   -0.00722    0.00600
  2 Pd   -0.00711   -0.00111   -0.00742
  3 Pd    0.00574    0.00084    0.01625
  4 Pd    0.01913    0.00685    0.00775
  5 Pd    0.01598   -0.01089    0.00032
  6 Pd   -0.01069   -0.00397    0.00792
  7 Pd    0.00408    0.00369   -0.01912
  8 Au   -0.00296    0.01763    0.00238
  9 Pd   -0.00155    0.01963    0.01797
 10 Pd    0.00247   -0.00118   -0.00252
 11 Pd    0.01090    0.00978   -0.02222
 12 Pd    0.00145   -0.00154    0.02729
 13 Au   -0.01297    0.00331    0.00609
 14 Pd    0.00796   -0.01229    0.00488
 15 Au    0.00576   -0.00470   -0.00351
 16 Pd   -0.00712   -0.00243   -0.01169
 17 Pd   -0.00392   -0.00148    0.00541
 18 Pd   -0.02637   -0.00084    0.00984
 19 Pd   -0.00495   -0.01480   -0.00002
 20 Pd   -0.00330    0.00684   -0.01549
 21 Pd   -0.00622   -0.00406   -0.01414
 22 Pd   -0.00387   -0.00272   -0.04219
 23 Pd    0.00423   -0.00542   -0.01146
 24 Pd   -0.00622    0.00382    0.01331
 25 Pd   -0.00338    0.01536    0.02766
 26 Pd    0.01707   -0.01821   -0.00893
 27 Pd    0.03243    0.01249    0.00894
 28 Pd   -0.00862    0.01213    0.00836
 29 Au    0.00175    0.00394   -0.02522
 30 Pd    0.01236   -0.01059    0.00122
 31 Au    0.00179   -0.00600    0.00889
 32 Pd   -0.02305   -0.01273    0.02433
 33 Pd    0.01425   -0.00809   -0.02809
 34 Pd   -0.01318    0.01004    0.00738
 35 Au   -0.01635    0.01133    0.01656
 36 Pd   -0.00160   -0.00366   -0.01640
 37 Au    0.00841   -0.00814   -0.01859
 38 Au   -0.00099    0.01851    0.03098

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.324    22.324   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.422    93.422   1.5% ||
Hamiltonian:                                15.498     0.106   0.0% |
 Atomic:                                     1.708     0.669   0.0% |
  XC Correction:                             1.038     1.038   0.0% |
 Calculate atomic Hamiltonians:              7.799     7.799   0.1% |
 Communicate:                                0.424     0.424   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 5.382     5.382   0.1% |
LCAO initialization:                        76.684     0.785   0.0% |
 LCAO eigensolver:                           6.361     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.398     0.398   0.0% |
  Potential matrix:                          5.852     5.852   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                              67.707    67.707   1.1% |
 Set positions (LCAO WFS):                   1.831     0.274   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.081     1.081   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                0.656     0.656   0.0% |
Redistribute:                                0.348     0.348   0.0% |
SCF-cycle:                                6126.165   249.490   3.9% |-|
 Davidson:                                5063.694   964.640  15.1% |-----|
  Apply H:                                 522.695   510.372   8.0% |--|
   HMM T:                                   12.323    12.323   0.2% |
  Subspace diag:                           860.076     0.043   0.0% |
   calc_h_matrix:                          642.240   126.990   2.0% ||
    Apply H:                               515.249   502.421   7.9% |--|
     HMM T:                                 12.829    12.829   0.2% |
   diagonalize:                             18.251    18.251   0.3% |
   rotate_psi:                             199.542   199.542   3.1% ||
  calc. matrices:                         1836.628   789.337  12.4% |----|
   Apply H:                               1047.291  1021.827  16.0% |-----|
    HMM T:                                  25.465    25.465   0.4% |
  diagonalize:                             478.339   478.339   7.5% |--|
  rotate_psi:                              401.315   401.315   6.3% |--|
 Density:                                  496.455     0.008   0.0% |
  Atomic density matrices:                   1.587     1.587   0.0% |
  Mix:                                     201.561   201.561   3.2% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          293.184   293.176   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              297.273     1.946   0.0% |
  Atomic:                                   39.458    19.906   0.3% |
   XC Correction:                           19.552    19.552   0.3% |
  Calculate atomic Hamiltonians:           157.531   157.531   2.5% ||
  Communicate:                               5.784     5.784   0.1% |
  Poisson:                                   1.171     1.171   0.0% |
  XC 3D grid:                               91.383    91.383   1.4% ||
 Orthonormalize:                            19.253     0.003   0.0% |
  calc_s_matrix:                             2.783     2.783   0.0% |
  inverse-cholesky:                          0.328     0.328   0.0% |
  projections:                              11.072    11.072   0.2% |
  rotate_psi_s:                              5.067     5.067   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.703    37.703   0.6% |
-------------------------------------------------------------------
Total:                                              6372.803 100.0%

Memory usage: 965.70 MiB
Date: Mon Mar 27 07:09:34 2023
