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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 05:33:24 2023
Arch:   x86_64
Pid:    4528
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.69 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:35:27  -144.789413
iter:   2 05:36:15  -135.556446  -1.29  -1.20
iter:   3 05:37:03  -136.457338  -1.55  -1.27
iter:   4 05:37:49  -149.765115  -1.01  -1.27
iter:   5 05:38:35  -130.627239  -0.67  -1.26
iter:   6 05:39:22  -120.940410  -1.58  -1.64
iter:   7 05:40:09  -113.992200  -1.69  -1.76
iter:   8 05:40:55  -112.871243  -2.30  -1.81
iter:   9 05:41:41  -113.019462  -2.03  -1.90
iter:  10 05:42:29  -112.085264  -2.71  -2.00
iter:  11 05:43:16  -111.840758  -2.99  -2.08
iter:  12 05:44:03  -111.794731  -2.83  -2.16
iter:  13 05:44:50  -111.841092c -3.14  -2.27
iter:  14 05:45:37  -111.599054c -3.11  -2.24
iter:  15 05:46:24  -111.559437c -3.41  -2.40
iter:  16 05:47:11  -111.554475c -3.57  -2.56
iter:  17 05:47:58  -111.536992c -3.68  -2.62
iter:  18 05:48:46  -111.541673c -4.24  -2.73
iter:  19 05:49:33  -111.519632c -3.98  -2.76
iter:  20 05:50:19  -111.517255c -4.46  -2.94
iter:  21 05:51:06  -111.517560c -4.82  -3.08
iter:  22 05:51:54  -111.514728c -4.52  -3.15
iter:  23 05:52:40  -111.514388c -5.28  -3.47
iter:  24 05:53:27  -111.514021c -5.51  -3.61
iter:  25 05:54:15  -111.514211c -5.58  -3.81
iter:  26 05:55:02  -111.513959c -6.24  -3.78
iter:  27 05:55:50  -111.513983c -6.82  -3.91
iter:  28 05:56:35  -111.513996c -6.84  -3.98
iter:  29 05:57:22  -111.514142c -6.51  -4.08c
iter:  30 05:58:09  -111.514192c -7.16  -4.35c
iter:  31 05:58:54  -111.514183c -7.55c -4.45c

Converged after 31 iterations.

Dipole moment: (-0.933375, -0.600782, 0.041412) |e|*Ang

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

Kinetic:       -184.548009
Potential:      +23.578217
External:        +0.000000
XC:             +53.078778
Entropy (-ST):   -2.106238
Local:           -2.570050
--------------------------
Free energy:   -112.567301
Extrapolated:  -111.514183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43215    1.46687
  0   288     -0.40841    1.36909
  0   289     -0.37048    1.19520
  0   290     -0.36134    1.15083

  1   287     -0.40487    1.35369
  1   288     -0.39766    1.32179
  1   289     -0.37067    1.19609
  1   290     -0.33543    1.02245


Fermi level: -0.33094

No gap

Forces in eV/Ang:
  0 Pd    0.16384    0.04331    0.25893
  1 Au    0.10317    0.06622   -0.28870
  2 Pd   -0.08452   -0.04004   -0.02723
  3 Pd    0.25494    0.10352   -0.04210
  4 Pd   -0.20318    0.05618   -0.27974
  5 Pd   -0.28328    0.14778   -0.31895
  6 Pd    0.09502    0.27804    0.10414
  7 Au   -0.25996    0.10831    0.02620
  8 Pd    0.04509   -0.03197    0.04563
  9 Au    0.18350    0.16506    0.02606
 10 Pd   -0.01602   -0.02695    0.22591
 11 Pd    0.13220    0.19754    0.18502
 12 Pd   -0.09171    0.12271    0.24266
 13 Pd    0.03034    0.05504    0.14581
 14 Pd   -0.02086    0.09694    0.10801
 15 Pd    0.01677   -0.11761    0.03479
 16 Pd    0.00784    0.27248   -0.30835
 17 Pd   -0.03106   -0.21593    0.04665
 18 Pd    0.25678    0.45458    0.05939
 19 Pd    0.02517   -0.35535    0.21786
 20 Pd    0.05882    0.11601   -0.08905
 21 Pd   -0.01614   -0.07421   -0.08456
 22 Au   -0.48132    0.26498    0.47959
 23 Pd    0.10624    0.27244   -0.26140
 24 Pd    0.14171   -0.00557    0.10361
 25 Pd    0.10346   -0.31787   -0.12159
 26 Pd   -0.04003    0.05878   -0.24907
 27 Au   -0.30706   -0.31241   -0.46256
 28 Pd   -0.07194   -0.32271    0.12979
 29 Au    0.08260   -0.24312    0.04584
 30 Pd    0.06710   -0.11339    0.10075
 31 Pd   -0.09302    0.10566    0.07109
 32 Pd    0.03137   -0.15995   -0.30417
 33 Pd   -0.15096    0.01559   -0.10500
 34 Au   -0.05752   -0.28199   -0.35493
 35 Au    0.41257   -0.09696    0.60013
 36 Pd    0.03945   -0.20931   -0.03764
 37 Pd   -0.21053   -0.24463   -0.19705
 38 Au    0.05974    0.16051    0.23492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296033    0.004331   10.094907    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084799    2.204834   10.040144    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578948    4.026052   10.885516    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818062    1.842195   10.884029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259330    3.669305   11.679491    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456488    1.480252   11.675570    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981400    3.325122   12.537104    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151069    1.109937   12.529310    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694493    2.927752   13.350478    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913501    0.749243   13.348521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380630    2.561885   14.187731    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600620    0.386122   14.183642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065310    2.210483   15.008632    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282683    0.005504   14.998946    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790482    1.841538   15.814392    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589077    4.018294   15.807070    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485600    1.492723   16.591981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276543    3.642093   16.627480    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202743    1.144564   17.447980    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974415    3.261783   17.463827    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901033    0.744338   18.252361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688370    2.923529   18.252810    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.539268    0.392867   19.128451    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392857    2.591825   19.054351    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883485    4.395867   10.079374    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674493    6.562849   10.056855    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378230    6.234145   10.863332    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.043775    5.830658   11.661209    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759536    5.463259   12.539669    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493077    5.104849   13.350499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183776    4.751453   14.175215    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654845    6.605202   14.991474    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872451    4.380429   14.953949    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367136    6.229826   15.793091    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.068729    5.833699   16.587322    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.807988    5.485834   17.502054    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488761    5.108231   18.257502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156013    4.738330   19.060786    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.977871    6.977056   19.103983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:00:04  -113.410673  -1.54
iter:   2 06:00:42  -112.160716  -2.37  -2.09
iter:   3 06:01:24  -112.310211  -2.76  -2.39
iter:   4 06:02:10  -112.300513c -3.02  -2.29
iter:   5 06:02:56  -111.874842  -3.22  -2.28
iter:   6 06:03:50  -111.798267  -3.34  -2.60
iter:   7 06:04:43  -111.779728c -3.66  -2.76
iter:   8 06:05:30  -111.774520c -4.24  -2.90
iter:   9 06:06:16  -111.772922c -4.45  -2.99
iter:  10 06:07:05  -111.773209c -4.45  -3.07
iter:  11 06:07:53  -111.767047c -4.72  -3.07
iter:  12 06:08:51  -111.767389c -4.86  -3.24
iter:  13 06:09:44  -111.766840c -5.21  -3.34
iter:  14 06:10:36  -111.766591c -5.17  -3.50
iter:  15 06:11:29  -111.766160c -5.42  -3.66
iter:  16 06:12:28  -111.765799c -5.61  -3.76
iter:  17 06:13:14  -111.765977c -6.08  -3.85
iter:  18 06:14:01  -111.765553c -6.14  -3.78
iter:  19 06:14:47  -111.765449c -6.54  -4.00c
iter:  20 06:15:47  -111.765377c -6.55  -4.04c
iter:  21 06:16:32  -111.765374c -6.79  -4.12c
iter:  22 06:17:25  -111.765425c -6.80  -4.18c
iter:  23 06:18:07  -111.765521c -6.82  -4.31c
iter:  24 06:18:52  -111.765569c -6.90  -4.44c
iter:  25 06:19:27  -111.765532c -7.38  -4.26c
iter:  26 06:20:11  -111.765513c -7.44c -4.61c

Converged after 26 iterations.

Dipole moment: (-1.639746, -1.383111, 0.133223) |e|*Ang

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

Kinetic:       -193.514687
Potential:      +31.101618
External:        +0.000000
XC:             +54.307245
Entropy (-ST):   -2.100129
Local:           -2.609624
--------------------------
Free energy:   -112.815577
Extrapolated:  -111.765513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43959    1.45698
  0   288     -0.41982    1.37535
  0   289     -0.38498    1.21693
  0   290     -0.37319    1.16008

  1   287     -0.41205    1.34150
  1   288     -0.40026    1.28843
  1   289     -0.37904    1.18846
  1   290     -0.34706    1.03084


Fermi level: -0.34089

No gap

Forces in eV/Ang:
  0 Pd    0.16396    0.06512    0.14505
  1 Au    0.15099    0.00027   -0.02169
  2 Pd   -0.01789    0.02665   -0.03815
  3 Pd    0.00852    0.02789   -0.04283
  4 Pd   -0.10984   -0.06935   -0.18094
  5 Pd   -0.09991    0.02906   -0.14169
  6 Pd   -0.10519   -0.07822   -0.04714
  7 Au   -0.01085    0.01491    0.04011
  8 Pd    0.07836   -0.04380    0.03823
  9 Au   -0.08252   -0.04281   -0.03662
 10 Pd    0.04600   -0.00315   -0.04794
 11 Pd    0.08913   -0.04572   -0.03445
 12 Pd    0.00701    0.00444   -0.01822
 13 Pd    0.04373   -0.03873   -0.05019
 14 Pd   -0.04228    0.03512    0.02068
 15 Pd   -0.07456    0.05641   -0.00095
 16 Pd   -0.01094   -0.09549    0.10457
 17 Pd   -0.00555    0.02271   -0.05205
 18 Pd    0.02100   -0.07855    0.21454
 19 Pd    0.11055    0.03156    0.15803
 20 Pd    0.02255   -0.01374    0.00061
 21 Pd    0.01544   -0.06943    0.00731
 22 Au   -0.00027    0.05915    0.17496
 23 Pd   -0.01336   -0.02232   -0.11464
 24 Pd    0.10303   -0.04120    0.01383
 25 Pd    0.04035   -0.04757    0.05871
 26 Pd   -0.09450    0.05695   -0.09622
 27 Au   -0.20332   -0.02328   -0.16450
 28 Pd    0.00375    0.11645    0.02856
 29 Au    0.04836    0.04551   -0.05423
 30 Pd   -0.04268   -0.03878   -0.12718
 31 Pd   -0.07786   -0.02839    0.03783
 32 Pd    0.10988   -0.01342    0.10966
 33 Pd   -0.01629    0.03951    0.03800
 34 Au    0.11244    0.08315    0.18659
 35 Au   -0.07159    0.05123    0.25541
 36 Pd    0.09997   -0.05126   -0.03327
 37 Pd   -0.04198    0.01006   -0.20779
 38 Au   -0.15366    0.06544   -0.13973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317486    0.012399   10.116255    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.103563    2.206240   10.031755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575221    4.028153   10.880751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824299    1.847417   10.878439    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243017    3.662839   11.653760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439603    1.486523   11.653344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971797    3.322292   12.534079    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144471    1.113829   12.534270    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704055    2.922267   13.355635    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908232    0.747962   13.345032    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385360    2.560979   14.187150    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613179    0.385196   14.183696    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064176    2.213522   15.011671    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288127    0.002385   14.996452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785394    1.847419   15.818913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581219    4.022058   15.807688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484559    1.487877   16.597081    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275286    3.640104   16.622721    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210393    1.145367   17.472829    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987106    3.257870   17.485750    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904738    0.745237   18.250577    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689734    2.914343   18.251857    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.529233    0.404886   19.157678    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393595    2.595031   19.036299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897772    4.391217   10.083050    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681085    6.551005   10.060790    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366996    6.241636   10.847563    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015013    5.821601   11.633486    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758454    5.469369   12.545510    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500116    5.104804   13.345483    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180473    4.744827   14.163310    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644341    6.604273   14.997116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885198    4.375627   14.959696    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362205    6.234499   15.795091    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079909    5.836990   16.600483    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808684    5.489458   17.542642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500585    5.098237   18.253058    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147016    4.734352   19.033818    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962200    6.987596   19.093486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:21:22  -113.466137  -2.09
iter:   2 06:21:57  -119.026012  -1.87  -2.10
iter:   3 06:22:43  -113.440422  -2.25  -1.84
iter:   4 06:23:32  -111.989249  -2.95  -2.17
iter:   5 06:24:16  -111.865622  -3.53  -2.70
iter:   6 06:25:04  -111.855660c -4.17  -2.94
iter:   7 06:25:38  -111.850653c -4.50  -3.05
iter:   8 06:26:11  -111.843743c -4.41  -3.13
iter:   9 06:26:44  -111.842985c -5.01  -3.29
iter:  10 06:27:17  -111.842762c -5.22  -3.38
iter:  11 06:27:50  -111.842044c -5.43  -3.47
iter:  12 06:28:22  -111.841805c -5.51  -3.61
iter:  13 06:28:55  -111.841863c -5.84  -3.75
iter:  14 06:29:28  -111.841915c -6.02  -3.86
iter:  15 06:30:00  -111.841846c -6.09  -3.92
iter:  16 06:30:33  -111.841723c -6.32  -4.06c
iter:  17 06:31:05  -111.841697c -6.65  -4.13c
iter:  18 06:31:38  -111.841576c -6.84  -4.12c
iter:  19 06:32:11  -111.841520c -6.89  -4.25c
iter:  20 06:32:43  -111.841511c -7.13  -4.33c
iter:  21 06:33:16  -111.841525c -7.08  -4.38c
iter:  22 06:33:48  -111.841548c -7.45c -4.53c

Converged after 22 iterations.

Dipole moment: (-1.168216, -1.842647, 0.187579) |e|*Ang

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

Kinetic:       -195.517461
Potential:      +32.684350
External:        +0.000000
XC:             +54.623363
Entropy (-ST):   -2.090675
Local:           -2.586463
--------------------------
Free energy:   -112.886886
Extrapolated:  -111.841548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44441    1.45310
  0   288     -0.42513    1.37326
  0   289     -0.39089    1.21748
  0   290     -0.37987    1.16441

  1   287     -0.41707    1.33804
  1   288     -0.40245    1.27178
  1   289     -0.38163    1.17292
  1   290     -0.35162    1.02463


Fermi level: -0.34669

No gap

Forces in eV/Ang:
  0 Pd    0.13617    0.05323    0.05859
  1 Au    0.11356   -0.02071    0.02202
  2 Pd   -0.01055    0.02743   -0.00899
  3 Pd   -0.04624    0.00655   -0.01080
  4 Pd   -0.06360   -0.08777   -0.13831
  5 Pd    0.00318   -0.01899   -0.05903
  6 Pd   -0.03332   -0.01781   -0.02560
  7 Au   -0.03012   -0.00733    0.00864
  8 Pd    0.00558   -0.01430    0.00378
  9 Au   -0.01466   -0.01226    0.01878
 10 Pd   -0.00243    0.00249   -0.04577
 11 Pd    0.01122   -0.03590   -0.04643
 12 Pd    0.02818   -0.00034    0.03834
 13 Pd   -0.01728   -0.06432   -0.00034
 14 Pd   -0.01827   -0.04301   -0.04040
 15 Pd   -0.02289    0.05333    0.01807
 16 Pd    0.00166   -0.10287    0.05744
 17 Pd    0.04938    0.02609   -0.13658
 18 Pd    0.02932   -0.04672    0.06208
 19 Pd    0.03849    0.06275    0.06942
 20 Pd    0.02019   -0.06272    0.03322
 21 Pd    0.02947   -0.00538    0.02156
 22 Au   -0.00198    0.00111    0.09179
 23 Pd   -0.03925   -0.03390   -0.02529
 24 Pd    0.04789    0.00024    0.02487
 25 Pd    0.00472    0.03301    0.04185
 26 Pd   -0.08046    0.03639   -0.05280
 27 Au   -0.05086   -0.00845   -0.06876
 28 Pd   -0.05776    0.04315    0.00785
 29 Au    0.00544    0.06918   -0.03349
 30 Pd    0.03447    0.02808   -0.01822
 31 Pd   -0.01874   -0.02361    0.05975
 32 Pd   -0.01287    0.01695    0.10685
 33 Pd    0.05840    0.01870    0.03513
 34 Au    0.03277    0.02457   -0.02158
 35 Au   -0.00885    0.01543    0.14794
 36 Pd    0.01562    0.01884   -0.04035
 37 Pd    0.00280    0.02225   -0.08519
 38 Au   -0.14267    0.05835   -0.01838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351944    0.025441   10.138857    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.132190    2.204259   10.027862    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570663    4.033122   10.876834    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822699    1.852196   10.873656    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222476    3.646025   11.615494    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429012    1.488038   11.629447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963450    3.322024   12.529941    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132894    1.115762   12.538195    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709668    2.917078   13.359095    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906132    0.747685   13.347118    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386713    2.560636   14.182348    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.622245    0.381519   14.178468    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067177    2.216486   15.022898    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287918   -0.009057   14.997414    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779856    1.843974   15.815496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574266    4.031021   15.811507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484513    1.472253   16.604597    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282693    3.640628   16.598211    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222231    1.144231   17.494665    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999336    3.261824   17.509849    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910559    0.736623   18.254197    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695079    2.908511   18.253914    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.517841    0.413895   19.192360    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388755    2.594496   19.020699    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913921    4.389220   10.090288    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686129    6.547106   10.067820    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348049    6.251796   10.828432    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.989918    5.811921   11.603586    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747180    5.474682   12.551143    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.505175    5.113071   13.338342    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185882    4.745193   14.156638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635420    6.601376   15.010635    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888826    4.374210   14.975925    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367893    6.239859   15.800402    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089359    5.838541   16.597326    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.813330    5.492225   17.593342    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508773    5.094256   18.243807    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140716    4.732980   19.005216    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.932247    7.004209   19.089282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:34:38  -113.305382  -2.01
iter:   2 06:35:11  -114.832309  -2.07  -2.11
iter:   3 06:35:44  -113.243908  -2.44  -2.07
iter:   4 06:36:16  -111.986489  -3.15  -2.17
iter:   5 06:36:49  -111.910933  -3.88  -2.75
iter:   6 06:37:22  -111.900966c -4.10  -2.94
iter:   7 06:37:54  -111.898853c -4.32  -3.00
iter:   8 06:38:26  -111.890972c -4.41  -3.13
iter:   9 06:38:58  -111.889960c -4.91  -3.28
iter:  10 06:39:31  -111.890801c -4.92  -3.41
iter:  11 06:40:04  -111.890069c -5.33  -3.50
iter:  12 06:40:36  -111.889386c -5.72  -3.54
iter:  13 06:41:08  -111.889132c -5.64  -3.73
iter:  14 06:41:41  -111.888993c -5.88  -3.92
iter:  15 06:42:13  -111.888940c -6.36  -4.12c
iter:  16 06:42:45  -111.888941c -6.53  -4.25c
iter:  17 06:43:18  -111.888982c -6.69  -4.37c
iter:  18 06:43:50  -111.889004c -7.01  -4.45c
iter:  19 06:44:22  -111.889048c -7.22  -4.54c
iter:  20 06:44:54  -111.889061c -7.38  -4.46c
iter:  21 06:45:26  -111.889087c -7.42c -4.66c

Converged after 21 iterations.

Dipole moment: (-0.728544, -2.492719, 0.263939) |e|*Ang

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

Kinetic:       -196.874309
Potential:      +33.726594
External:        +0.000000
XC:             +54.872576
Entropy (-ST):   -2.078176
Local:           -2.574860
--------------------------
Free energy:   -112.928175
Extrapolated:  -111.889087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45239    1.45034
  0   288     -0.43495    1.37817
  0   289     -0.39865    1.21307
  0   290     -0.38946    1.16883

  1   287     -0.42453    1.33265
  1   288     -0.40799    1.25722
  1   289     -0.38450    1.14464
  1   290     -0.35882    1.01725


Fermi level: -0.35537

No gap

Forces in eV/Ang:
  0 Pd    0.05487    0.01525   -0.07889
  1 Au    0.04587   -0.00622    0.01527
  2 Pd   -0.00597    0.00838    0.01617
  3 Pd   -0.01927   -0.00930    0.01471
  4 Pd    0.00252   -0.01822   -0.05470
  5 Pd    0.02212   -0.04808   -0.00321
  6 Pd   -0.01151   -0.00220    0.02731
  7 Au    0.02278    0.01353    0.07597
  8 Pd   -0.02560    0.04896   -0.01662
  9 Au   -0.04171    0.01293    0.03028
 10 Pd   -0.03377    0.01639   -0.04217
 11 Pd   -0.01810   -0.01171   -0.05966
 12 Pd    0.01752   -0.05186   -0.00684
 13 Pd   -0.00765    0.01947   -0.01707
 14 Pd    0.03159   -0.04085    0.00565
 15 Pd    0.02020   -0.01187    0.00470
 16 Pd    0.01044    0.00168   -0.00382
 17 Pd    0.00047   -0.02587   -0.04893
 18 Pd    0.00923   -0.00653   -0.01857
 19 Pd    0.01510    0.02398    0.01447
 20 Pd    0.02070   -0.01680    0.03979
 21 Pd    0.01134    0.00206    0.00373
 22 Au   -0.01677   -0.02792    0.01510
 23 Pd   -0.02298    0.01058   -0.01652
 24 Pd   -0.00246    0.03062   -0.00989
 25 Pd   -0.00631    0.06572    0.02654
 26 Pd   -0.00502   -0.01048   -0.01531
 27 Au   -0.01233   -0.02549    0.00103
 28 Pd   -0.02940   -0.00125    0.02746
 29 Au   -0.00776    0.00501   -0.00444
 30 Pd    0.00395    0.00628   -0.07861
 31 Pd    0.01777   -0.02801    0.03629
 32 Pd   -0.01072   -0.01194    0.05064
 33 Pd    0.04865   -0.00418   -0.00093
 34 Au    0.02520    0.01558    0.00567
 35 Au   -0.04593    0.01749    0.06401
 36 Pd    0.00072    0.02418   -0.01846
 37 Pd    0.01856    0.01175   -0.00498
 38 Au   -0.07577    0.01173    0.04460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369552    0.031357   10.136762    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.146872    2.203262   10.027480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568281    4.035494   10.877454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820979    1.852864   10.873775    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215918    3.639184   11.596350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427120    1.483170   11.620558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959291    3.322011   12.532369    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.131850    1.118541   12.549334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708735    2.921495   13.358384    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900215    0.749501   13.351211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383137    2.562502   14.176248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623562    0.379478   14.170008    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069831    2.211132   15.025523    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287461   -0.009497   14.995550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782035    1.838691   15.816043    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574478    4.031760   15.813156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485753    1.468844   16.605730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284350    3.636812   16.585744    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227508    1.144169   17.499972    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005428    3.264711   17.519978    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915064    0.732743   18.259783    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697900    2.906364   18.254615    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.511011    0.414179   19.206346    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384957    2.596594   19.012617    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919113    4.392201   10.091328    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687368    6.552771   10.072997    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341732    6.253721   10.819893    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.978999    5.804843   11.592980    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740470    5.475676   12.556814    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.506229    5.115173   13.335693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187522    4.745226   14.144129    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634371    6.597250   15.019182    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889578    4.371563   14.986162    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374682    6.241080   15.801521    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.095753    5.840603   16.597751    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.809538    5.495248   17.618719    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512011    5.095009   18.238740    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140286    4.733258   18.994792    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914070    7.011014   19.093485    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:46:15  -112.113168  -2.70
iter:   2 06:46:48  -113.108170  -2.77  -2.52
iter:   3 06:47:20  -112.143104  -3.06  -2.22
iter:   4 06:47:53  -111.910042  -3.87  -2.53
iter:   5 06:48:26  -111.906485c -4.46  -3.23
iter:   6 06:48:59  -111.903134c -4.84  -3.26
iter:   7 06:49:32  -111.902208c -4.93  -3.44
iter:   8 06:50:07  -111.901703c -5.42  -3.58
iter:   9 06:50:53  -111.901645c -5.58  -3.74
iter:  10 06:51:40  -111.901811c -5.87  -3.87
iter:  11 06:52:27  -111.901577c -6.11  -3.86
iter:  12 06:53:48  -111.901569c -6.47  -4.07c
iter:  13 06:55:09  -111.901538c -6.48  -4.08c
iter:  14 06:55:56  -111.901478c -6.71  -4.29c
iter:  15 06:56:42  -111.901462c -7.02  -4.44c
iter:  16 06:57:30  -111.901440c -7.18  -4.56c
iter:  17 06:58:19  -111.901435c -7.35  -4.66c
iter:  18 06:59:08  -111.901434c -7.77c -4.70c

Converged after 18 iterations.

Dipole moment: (-0.537409, -2.944139, 0.315581) |e|*Ang

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

Kinetic:       -197.551845
Potential:      +34.247338
External:        +0.000000
XC:             +55.010209
Entropy (-ST):   -2.073285
Local:           -2.570493
--------------------------
Free energy:   -112.938076
Extrapolated:  -111.901434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45615    1.44989
  0   288     -0.43939    1.38059
  0   289     -0.40274    1.21416
  0   290     -0.39225    1.16361

  1   287     -0.42885    1.33466
  1   288     -0.41042    1.25045
  1   289     -0.38573    1.13170
  1   290     -0.36205    1.01405


Fermi level: -0.35924

No gap

Forces in eV/Ang:
  0 Pd    0.00845    0.00651   -0.03812
  1 Au    0.00203    0.00921    0.01713
  2 Pd   -0.00853    0.00262    0.01533
  3 Pd    0.01321   -0.00258    0.03116
  4 Pd    0.01517   -0.01215   -0.02226
  5 Pd    0.03139   -0.03912    0.00846
  6 Pd    0.01362    0.00671    0.01434
  7 Au   -0.00909   -0.01159   -0.01720
  8 Pd   -0.03488    0.01892   -0.01419
  9 Au    0.01093   -0.00560    0.02316
 10 Pd   -0.03327    0.01510   -0.03156
 11 Pd   -0.03215    0.01140   -0.04146
 12 Pd    0.00824   -0.01433    0.01807
 13 Pd   -0.02069    0.01263    0.00952
 14 Pd    0.03039   -0.02520    0.01403
 15 Pd    0.00867   -0.00879    0.00954
 16 Pd    0.00919    0.00683   -0.02528
 17 Pd    0.01905   -0.00487   -0.01510
 18 Pd   -0.00111   -0.00054   -0.01706
 19 Pd   -0.00357   -0.01062   -0.01594
 20 Pd   -0.00471    0.00132    0.01974
 21 Pd    0.00144    0.01153   -0.00096
 22 Au   -0.01205   -0.01382   -0.01707
 23 Pd   -0.00723    0.01620   -0.00499
 24 Pd   -0.01521    0.03643   -0.00849
 25 Pd   -0.00691    0.04022    0.02820
 26 Pd    0.00084   -0.02019    0.00788
 27 Au    0.04872    0.01274   -0.02759
 28 Pd   -0.01315   -0.00841    0.01632
 29 Au   -0.01073    0.00875   -0.00539
 30 Pd    0.00252   -0.00181   -0.01650
 31 Pd    0.02576   -0.03305    0.03476
 32 Pd   -0.01682   -0.01402    0.02957
 33 Pd    0.04362   -0.01793   -0.01963
 34 Au   -0.00644   -0.00130   -0.02032
 35 Au   -0.02029    0.01324    0.02406
 36 Pd   -0.01820    0.01250   -0.01157
 37 Pd    0.01242   -0.00663    0.01700
 38 Au   -0.03094    0.00765    0.05064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377630    0.034648   10.132033    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.153041    2.204191   10.029528    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566222    4.036822   10.879438    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822274    1.852941   10.877710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215023    3.634793   11.585777    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.430005    1.476513   11.617759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958973    3.322287   12.534722    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130213    1.117973   12.550894    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704312    2.925143   13.356525    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899137    0.748979   13.355381    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377833    2.565129   14.169613    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620311    0.380001   14.161379    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071861    2.207491   15.028658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284849   -0.008226   14.995839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786532    1.833843   15.818283    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575138    4.031250   15.814970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487313    1.467916   16.603499    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287423    3.635113   16.579285    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229201    1.143433   17.501041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007767    3.264462   17.522295    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916046    0.731565   18.264267    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699123    2.906698   18.254771    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.507206    0.412843   19.209865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382647    2.599279   19.008457    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919515    4.397782   10.090610    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687138    6.559697   10.078956    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339080    6.252040   10.817480    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.980527    5.804133   11.584563    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736565    5.475787   12.561069    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.505486    5.117404   13.333683    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188049    4.744690   14.136861    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636926    6.591207   15.026938    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888400    4.368711   14.994342    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382664    6.239348   15.799518    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.097819    5.841759   16.596621    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804975    5.498426   17.632106    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511363    5.096556   18.235283    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141517    4.732539   18.992134    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902823    7.014741   19.100601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:00:19  -112.039939  -3.05
iter:   2 07:01:06  -114.132886  -2.76  -2.62
iter:   3 07:01:54  -111.965624  -3.15  -2.08
iter:   4 07:02:40  -111.910918  -4.01  -2.87
iter:   5 07:03:28  -111.908533c -4.67  -3.42
iter:   6 07:04:15  -111.907632c -5.23  -3.50
iter:   7 07:05:03  -111.907941c -5.17  -3.68
iter:   8 07:05:51  -111.907152c -5.86  -3.70
iter:   9 07:06:40  -111.907344c -5.97  -3.94
iter:  10 07:07:28  -111.907344c -6.16  -3.88
iter:  11 07:08:16  -111.907134c -6.33  -3.94
iter:  12 07:09:03  -111.907114c -6.82  -4.24c
iter:  13 07:09:51  -111.907076c -6.80  -4.34c
iter:  14 07:10:39  -111.907065c -7.23  -4.65c
iter:  15 07:11:28  -111.907066c -7.45c -4.73c

Converged after 15 iterations.

Dipole moment: (-0.564221, -3.323094, 0.359059) |e|*Ang

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

Kinetic:       -197.927166
Potential:      +34.549242
External:        +0.000000
XC:             +55.074734
Entropy (-ST):   -2.071531
Local:           -2.568109
--------------------------
Free energy:   -112.942831
Extrapolated:  -111.907066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45751    1.45005
  0   288     -0.44116    1.38252
  0   289     -0.40508    1.21902
  0   290     -0.39263    1.15899

  1   287     -0.43073    1.33714
  1   288     -0.41096    1.24680
  1   289     -0.38650    1.12899
  1   290     -0.36312    1.01283


Fermi level: -0.36056

No gap

Forces in eV/Ang:
  0 Pd   -0.00761    0.00926   -0.03847
  1 Au   -0.00905    0.02139    0.00250
  2 Pd   -0.00655   -0.00695    0.00530
  3 Pd    0.01875    0.00638    0.01964
  4 Pd    0.01449    0.00745   -0.00559
  5 Pd    0.00832   -0.00257   -0.00223
  6 Pd    0.01064    0.00535    0.00560
  7 Au   -0.00287   -0.00102   -0.01715
  8 Pd   -0.01581    0.00176    0.00466
  9 Au    0.00276    0.00107    0.02271
 10 Pd   -0.00993    0.00254   -0.01762
 11 Pd   -0.00199    0.01058   -0.01582
 12 Pd   -0.00167   -0.01112    0.00218
 13 Pd   -0.00981    0.00394    0.00115
 14 Pd    0.01375   -0.01236    0.00884
 15 Pd    0.00200   -0.00705    0.00002
 16 Pd    0.00507    0.01439   -0.03026
 17 Pd    0.01098    0.00085    0.00402
 18 Pd   -0.01034   -0.00036    0.00218
 19 Pd   -0.00863   -0.02132   -0.01861
 20 Pd   -0.00639    0.00459    0.00195
 21 Pd   -0.00459    0.00736    0.00027
 22 Au   -0.00598    0.00108   -0.02919
 23 Pd    0.00174    0.00808   -0.00346
 24 Pd   -0.00223    0.01115   -0.00790
 25 Pd   -0.00118    0.01162    0.01556
 26 Pd    0.01291   -0.02021    0.00610
 27 Au    0.02475    0.00108   -0.01057
 28 Pd   -0.00604   -0.00352    0.01935
 29 Au   -0.00523   -0.00955    0.00156
 30 Pd    0.00627   -0.00066   -0.00335
 31 Pd    0.01056   -0.01589    0.01867
 32 Pd   -0.00953   -0.00906    0.00292
 33 Pd    0.01355   -0.01284   -0.02068
 34 Au   -0.01173   -0.00709   -0.00590
 35 Au   -0.00741    0.00479    0.00870
 36 Pd   -0.01070    0.00355   -0.00769
 37 Pd    0.00018   -0.01060    0.01159
 38 Au   -0.00796    0.01067    0.03171

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.458    16.458   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.473    86.473   1.5% ||
Hamiltonian:                                12.556     0.072   0.0% |
 Atomic:                                     2.111     1.137   0.0% |
  XC Correction:                             0.974     0.974   0.0% |
 Calculate atomic Hamiltonians:              6.548     6.548   0.1% |
 Communicate:                                0.067     0.067   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.708     3.708   0.1% |
LCAO initialization:                        68.439     0.389   0.0% |
 LCAO eigensolver:                           5.220     0.004   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.457     0.457   0.0% |
  Orbital Layouts:                           0.466     0.466   0.0% |
  Potential matrix:                          4.160     4.160   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                              61.664    61.664   1.0% |
 Set positions (LCAO WFS):                   1.167     0.280   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.596     0.596   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5685.679   358.926   6.1% |-|
 Davidson:                                4579.693   925.718  15.7% |-----|
  Apply H:                                 469.234   458.390   7.8% |--|
   HMM T:                                   10.844    10.844   0.2% |
  Subspace diag:                           774.232     0.041   0.0% |
   calc_h_matrix:                          565.277   112.212   1.9% ||
    Apply H:                               453.065   441.942   7.5% |--|
     HMM T:                                 11.124    11.124   0.2% |
   diagonalize:                             18.038    18.038   0.3% |
   rotate_psi:                             190.875   190.875   3.2% ||
  calc. matrices:                         1621.646   698.320  11.8% |----|
   Apply H:                                923.326   901.585  15.3% |-----|
    HMM T:                                  21.741    21.741   0.4% |
  diagonalize:                             429.902   429.902   7.3% |--|
  rotate_psi:                              358.962   358.962   6.1% |-|
 Density:                                  450.094     0.008   0.0% |
  Atomic density matrices:                   2.669     2.669   0.0% |
  Mix:                                     188.081   188.081   3.2% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          259.227   259.219   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              279.478     1.828   0.0% |
  Atomic:                                   46.832    24.751   0.4% |
   XC Correction:                           22.081    22.081   0.4% |
  Calculate atomic Hamiltonians:           142.701   142.701   2.4% ||
  Communicate:                               2.362     2.362   0.0% |
  Poisson:                                   1.017     1.017   0.0% |
  XC 3D grid:                               84.740    84.740   1.4% ||
 Orthonormalize:                            17.486     0.003   0.0% |
  calc_s_matrix:                             2.433     2.433   0.0% |
  inverse-cholesky:                          0.447     0.447   0.0% |
  projections:                              10.298    10.298   0.2% |
  rotate_psi_s:                              4.305     4.305   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.865    31.865   0.5% |
-------------------------------------------------------------------
Total:                                              5901.956 100.0%

Memory usage: 924.61 MiB
Date: Mon Mar 27 07:11:46 2023
