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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 02:45:35 2023
Arch:   x86_64
Pid:    40110
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.16 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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 02:47:43  -141.551075
iter:   2 02:48:34  -133.303794  -1.27  -1.20
iter:   3 02:49:25  -131.928775  -1.64  -1.26
iter:   4 02:50:18  -148.669418  -1.06  -1.27
iter:   5 02:51:12  -127.464756  -0.72  -1.24
iter:   6 02:52:05  -119.777264  -1.32  -1.57
iter:   7 02:52:58  -112.177556  -1.65  -1.77
iter:   8 02:53:51  -110.747371  -2.32  -1.82
iter:   9 02:54:45  -110.262654  -2.15  -1.89
iter:  10 02:55:40  -109.908148  -2.55  -1.96
iter:  11 02:56:33  -109.311110  -2.51  -2.01
iter:  12 02:57:28  -109.356125  -2.97  -2.14
iter:  13 02:58:20  -109.324709c -2.91  -2.20
iter:  14 02:59:14  -109.141698c -3.41  -2.25
iter:  15 03:00:09  -109.136719c -3.38  -2.32
iter:  16 03:01:02  -109.137473c -3.41  -2.47
iter:  17 03:01:53  -109.006487c -3.89  -2.47
iter:  18 03:02:42  -108.977074c -3.72  -2.67
iter:  19 03:03:38  -108.964601c -3.90  -2.90
iter:  20 03:04:31  -108.963540c -4.25  -3.07
iter:  21 03:05:24  -108.962363c -4.90  -3.18
iter:  22 03:06:18  -108.962032c -4.92  -3.27
iter:  23 03:07:10  -108.961473c -5.07  -3.28
iter:  24 03:08:04  -108.959104c -5.25  -3.42
iter:  25 03:08:57  -108.958977c -5.80  -3.64
iter:  26 03:09:51  -108.958818c -5.92  -3.73
iter:  27 03:10:44  -108.959148c -5.97  -3.83
iter:  28 03:11:37  -108.959116c -6.13  -3.93
iter:  29 03:12:31  -108.959266c -6.34  -4.15c
iter:  30 03:13:24  -108.959088c -6.76  -4.15c
iter:  31 03:14:17  -108.959098c -6.68  -4.04c
iter:  32 03:15:12  -108.959083c -6.98  -4.38c
iter:  33 03:16:05  -108.959038c -7.55c -4.59c

Converged after 33 iterations.

Dipole moment: (1.023289, 0.103260, 0.017027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -182.038506
Potential:      +22.044286
External:        +0.000000
XC:             +54.774638
Entropy (-ST):   -2.080142
Local:           -2.699385
--------------------------
Free energy:   -109.999109
Extrapolated:  -108.959038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49316    1.44878
  0   283     -0.46846    1.34493
  0   284     -0.45271    1.27375
  0   285     -0.43051    1.16830

  1   282     -0.45879    1.30166
  1   283     -0.43264    1.17863
  1   284     -0.41734    1.10371
  1   285     -0.38766    0.95570


Fermi level: -0.39653

No gap

Forces in eV/Ang:
  0 Pd    0.05121    0.10955    0.33756
  1 Pd    0.04628    0.07734    0.23330
  2 Pd    0.21681   -0.30799    0.02993
  3 Pd    0.10014    0.12457    0.04575
  4 Pd   -0.05233    0.02885   -0.17067
  5 Pd   -0.13538    0.14620   -0.23120
  6 Pd   -0.16278   -0.03104    0.14317
  7 Au   -0.32550    0.43901   -0.04737
  8 Pd    0.10485   -0.14105    0.09547
  9 Pd    0.23785    0.32028    0.40080
 10 Pd   -0.05254    0.17748    0.03466
 11 Pd    0.03171   -0.01964    0.08258
 12 Pd   -0.02171    0.01432   -0.11682
 13 Pd   -0.06760   -0.07851    0.20156
 14 Pd   -0.02223    0.06673   -0.34143
 15 Pd   -0.04519    0.12925   -0.10214
 16 Au    0.10156   -0.03879    0.07822
 17 Pd    0.03161    0.12366    0.02958
 18 Pd   -0.03834   -0.10406    0.21609
 19 Au   -0.03579    0.21045    0.56136
 20 Au   -0.07793   -0.13935    0.45924
 21 Pd    0.15998    0.07837    0.04463
 22 Pd    0.09289   -0.08842   -0.09020
 23 Pd   -0.09477    0.08516   -0.31657
 24 Au   -0.28397   -0.36159   -0.48024
 25 Au    0.26806    0.06594   -0.81027
 26 Au    0.26720   -0.09756   -0.39195
 27 Pd   -0.45467   -0.10562   -0.14358
 28 Au    0.05222   -0.21877    0.56298
 29 Pd    0.15913   -0.16015    0.30925
 30 Pd    0.00012    0.00191   -0.02662
 31 Pd   -0.04474   -0.03823   -0.01924
 32 Pd   -0.00556    0.01217   -0.04694
 33 Pd    0.05795   -0.24497   -0.14701
 34 Pd    0.12509    0.06902    0.21721
 35 Pd    0.07513   -0.03173   -0.03849
 36 Pd    0.08188   -0.07989   -0.06386
 37 Pd   -0.34245    0.00828   -0.50500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284770    0.010955   10.102770    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079109    2.205946   10.092344    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609081    3.999256   10.891233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802582    1.844301   10.892815    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274416    3.666572   11.690397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471278    1.480094   11.684345    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955620    3.294214   12.541007    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144515    1.143007   12.521953    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700469    2.916844   13.355462    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918936    0.764766   13.385995    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376978    2.582328   14.168607    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590571    0.364405   14.173398    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072310    2.199644   14.972684    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272889   -0.007851   15.004521    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790345    1.838516   15.769447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582881    4.042980   15.793377    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494972    1.461596   16.630638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282810    3.676053   16.625773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173232    1.088700   17.463650    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968319    3.318363   17.498177    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887359    0.718802   18.307190    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705982    2.938786   18.265729    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596689    0.357526   19.071471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372756    2.573096   19.048835    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840917    4.360265   10.020990    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690952    6.601230    9.987987    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.408952    6.218512   10.849044    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029015    5.851337   11.693107    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.771953    5.473653   12.582988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500729    5.113147   13.376840    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177077    4.762984   14.162478    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659672    6.590813   14.982441    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868758    4.397641   14.979671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388028    6.203770   15.788890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086990    5.868801   16.644536    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774243    5.492357   17.438193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493004    5.121172   18.254880    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142820    4.763621   19.029991    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:17:26  -117.188446  -1.44
iter:   2 03:18:20  -156.404722  -1.02  -1.75
iter:   3 03:19:16  -115.090730  -1.71  -1.38
iter:   4 03:20:10  -110.239005  -2.17  -1.90
iter:   5 03:21:05  -109.427331  -2.61  -2.26
iter:   6 03:22:00  -109.410487  -3.07  -2.49
iter:   7 03:22:55  -109.298051c -3.43  -2.48
iter:   8 03:23:51  -109.247856c -3.95  -2.65
iter:   9 03:24:46  -109.230124c -3.58  -2.79
iter:  10 03:25:41  -109.226571c -4.29  -2.98
iter:  11 03:26:37  -109.222979c -4.85  -3.04
iter:  12 03:27:33  -109.222529c -4.46  -3.13
iter:  13 03:28:28  -109.237144c -4.73  -3.23
iter:  14 03:29:23  -109.221794c -4.69  -3.05
iter:  15 03:30:18  -109.220340c -5.11  -3.40
iter:  16 03:31:13  -109.220371c -5.30  -3.67
iter:  17 03:32:09  -109.220301c -5.73  -3.79
iter:  18 03:33:04  -109.220281c -5.99  -3.86
iter:  19 03:33:59  -109.220250c -6.27  -3.98
iter:  20 03:34:54  -109.219938c -6.24  -3.96
iter:  21 03:35:49  -109.219995c -6.52  -3.90
iter:  22 03:36:45  -109.219943c -6.84  -4.22c
iter:  23 03:37:40  -109.219920c -7.09  -4.30c
iter:  24 03:38:34  -109.219973c -7.02  -4.41c
iter:  25 03:39:30  -109.219976c -7.06  -4.52c
iter:  26 03:40:25  -109.219949c -7.40c -4.63c

Converged after 26 iterations.

Dipole moment: (-0.442778, -0.094869, 0.051544) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.523457
Potential:      +30.191321
External:        +0.000000
XC:             +55.851964
Entropy (-ST):   -2.073578
Local:           -2.702989
--------------------------
Free energy:   -110.256738
Extrapolated:  -109.219949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50504    1.42791
  0   283     -0.48702    1.35154
  0   284     -0.46738    1.26269
  0   285     -0.45417    1.20021

  1   282     -0.47134    1.28103
  1   283     -0.45212    1.19037
  1   284     -0.43360    1.09976
  1   285     -0.40312    0.94774


Fermi level: -0.41358

No gap

Forces in eV/Ang:
  0 Pd    0.07216    0.02627    0.26256
  1 Pd    0.01481    0.02444    0.11211
  2 Pd   -0.03275    0.07237    0.01915
  3 Pd    0.02166    0.03214    0.08216
  4 Pd   -0.09324    0.09118   -0.15386
  5 Pd   -0.10928    0.03058   -0.11741
  6 Pd   -0.00403    0.08893   -0.00931
  7 Au   -0.00281   -0.24669    0.08434
  8 Pd    0.09803   -0.04910   -0.00647
  9 Pd   -0.01737   -0.12216   -0.11968
 10 Pd   -0.03339    0.03029    0.09064
 11 Pd    0.07204   -0.03169   -0.03181
 12 Pd   -0.05701    0.02338    0.17387
 13 Pd   -0.04667    0.00328    0.00698
 14 Pd   -0.04903    0.04599    0.19720
 15 Pd   -0.05148   -0.02449    0.03226
 16 Au   -0.04971    0.00412   -0.06404
 17 Pd    0.07912   -0.04232   -0.13661
 18 Pd    0.10211    0.01471    0.13120
 19 Au    0.11211   -0.09611    0.25150
 20 Au    0.03724    0.03084    0.13091
 21 Pd   -0.00933   -0.03923   -0.06763
 22 Pd    0.00651   -0.01373   -0.09189
 23 Pd   -0.05175    0.03387   -0.14118
 24 Au    0.00209    0.04824   -0.07506
 25 Au    0.07675   -0.14063   -0.07954
 26 Au   -0.11422   -0.01744   -0.21585
 27 Pd    0.02653   -0.03994   -0.06302
 28 Au    0.02531    0.12403   -0.37364
 29 Pd    0.09168    0.02364   -0.07464
 30 Pd    0.06760    0.00124    0.01038
 31 Pd    0.03468    0.13718    0.17310
 32 Pd   -0.12578   -0.10183    0.21046
 33 Pd    0.01009    0.03893   -0.00022
 34 Pd    0.12702    0.03239    0.07843
 35 Pd    0.06556   -0.04605   -0.01498
 36 Pd   -0.03499   -0.00074   -0.05955
 37 Pd   -0.26206    0.04561   -0.20315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293662    0.016462   10.138900    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081827    2.210454   10.109996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611035    3.999206   10.894000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807366    1.850802   10.902626    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263271    3.676914   11.669902    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456368    1.486970   11.666185    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951132    3.302823   12.543598    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136096    1.127932   12.529670    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713430    2.908143   13.357162    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923039    0.759869   13.383369    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372144    2.589954   14.179037    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598964    0.360571   14.172102    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065753    2.202469   14.988116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266277   -0.009464   15.010289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784616    1.845034   15.781734    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576322    4.043621   15.794232    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492261    1.461062   16.625832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291948    3.674674   16.612097    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183049    1.087656   17.482887    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979256    3.313474   17.538726    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889343    0.718579   18.332465    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708990    2.936602   18.259707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599694    0.353871   19.059524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364930    2.578796   19.026037    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.834051    4.356331   10.001084    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705741    6.588036    9.959373    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.403568    6.214236   10.816486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020468    5.844486   11.682874    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.775927    5.481280   12.557612    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514375    5.111644   13.376683    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184213    4.763163   14.162909    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662215    6.604335   15.000226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855348    4.387199   15.000708    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390539    6.201764   15.785199    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103515    5.873941   16.658234    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783036    5.486706   17.435652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491356    5.119100   18.247002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106620    4.768640   18.995951    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:41:49  -112.655705  -1.97
iter:   2 03:42:44  -135.416424  -1.36  -1.93
iter:   3 03:43:39  -112.465540  -1.97  -1.54
iter:   4 03:44:34  -109.854848  -2.51  -2.07
iter:   5 03:45:30  -109.404997  -3.07  -2.45
iter:   6 03:46:25  -109.399361  -3.71  -2.73
iter:   7 03:47:21  -109.326748c -3.82  -2.73
iter:   8 03:48:16  -109.320423c -4.45  -3.02
iter:   9 03:49:11  -109.318326c -4.35  -3.09
iter:  10 03:50:06  -109.315201c -4.67  -3.21
iter:  11 03:51:02  -109.315372c -5.33  -3.35
iter:  12 03:51:56  -109.324546c -4.98  -3.39
iter:  13 03:52:52  -109.313319c -4.95  -3.11
iter:  14 03:53:48  -109.313268c -5.50  -3.67
iter:  15 03:54:43  -109.313170c -5.98  -3.72
iter:  16 03:55:38  -109.312972c -5.89  -3.81
iter:  17 03:56:34  -109.313033c -6.18  -4.06c
iter:  18 03:57:31  -109.313025c -6.39  -4.22c
iter:  19 03:58:27  -109.312951c -6.93  -4.31c
iter:  20 03:59:24  -109.313064c -7.02  -4.30c
iter:  21 04:00:19  -109.313032c -7.24  -4.37c
iter:  22 04:01:15  -109.313062c -7.15  -4.51c
iter:  23 04:02:11  -109.313086c -7.49c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.466177, -0.440592, 0.094626) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.036611
Potential:      +31.349048
External:        +0.000000
XC:             +56.091278
Entropy (-ST):   -2.060862
Local:           -2.686370
--------------------------
Free energy:   -110.343517
Extrapolated:  -109.313086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51414    1.42145
  0   283     -0.49333    1.33229
  0   284     -0.47532    1.24993
  0   285     -0.46622    1.20680

  1   282     -0.47920    1.26803
  1   283     -0.46096    1.18152
  1   284     -0.44285    1.09274
  1   285     -0.41323    0.94495


Fermi level: -0.42425

No gap

Forces in eV/Ang:
  0 Pd    0.04410    0.01386    0.09047
  1 Pd    0.01119   -0.01961    0.09502
  2 Pd   -0.08088    0.08662   -0.02829
  3 Pd   -0.05361    0.02038    0.03405
  4 Pd   -0.02584   -0.04178   -0.04387
  5 Pd   -0.00131   -0.01438   -0.02837
  6 Pd    0.01820    0.02602    0.03603
  7 Au    0.03571   -0.03178    0.15275
  8 Pd   -0.02962    0.06804    0.03625
  9 Pd   -0.04017   -0.08041   -0.06860
 10 Pd    0.03474   -0.01380   -0.02816
 11 Pd    0.00636   -0.02592   -0.08976
 12 Pd   -0.01266   -0.02575    0.09165
 13 Pd    0.05952   -0.03999   -0.00356
 14 Pd   -0.03763   -0.02184    0.12326
 15 Pd   -0.01826    0.00098   -0.01373
 16 Au   -0.00624   -0.01864   -0.07047
 17 Pd    0.06011   -0.04301   -0.12471
 18 Pd    0.04583    0.03897    0.09543
 19 Au    0.02627   -0.05516    0.17681
 20 Au    0.05216    0.01889    0.10413
 21 Pd   -0.01987   -0.04276   -0.01429
 22 Pd   -0.00975    0.03218   -0.06051
 23 Pd   -0.02693    0.00099   -0.06551
 24 Au    0.04269    0.04697   -0.02067
 25 Au    0.03000   -0.06677   -0.04209
 26 Au   -0.05068    0.02233   -0.12402
 27 Pd    0.00406   -0.02871   -0.00774
 28 Au    0.01638    0.02410   -0.07883
 29 Pd   -0.01119    0.06809   -0.08273
 30 Pd    0.04753    0.00001   -0.00857
 31 Pd   -0.01204    0.01239    0.00699
 32 Pd   -0.00381    0.00002    0.00833
 33 Pd    0.00486    0.05192    0.01589
 34 Pd    0.09102    0.01208    0.01999
 35 Pd    0.04476   -0.02478    0.03437
 36 Pd   -0.09231    0.01843   -0.07003
 37 Pd   -0.14202    0.02700   -0.05810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304653    0.022260   10.171274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085271    2.210071   10.134942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601986    4.008518   10.890908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801979    1.858220   10.912261    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254376    3.674366   11.653035    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448826    1.489282   11.651746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950044    3.309614   12.552388    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134010    1.123888   12.556165    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714880    2.913831   13.364969    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921578    0.749956   13.377341    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375194    2.593086   14.178782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603456    0.354763   14.158498    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061060    2.199574   15.006589    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272431   -0.017588   15.014746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776219    1.844859   15.800837    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570388    4.045905   15.790845    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491783    1.457321   16.613989    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305300    3.669117   16.587687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193335    1.091985   17.508214    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986853    3.305989   17.589773    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897251    0.719474   18.364917    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709239    2.930133   18.255918    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600576    0.356408   19.044242    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356427    2.582248   19.002742    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.834247    4.357124    9.983595    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719774    6.573597    9.930492    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397455    6.214842   10.779229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011380    5.835890   11.675860    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.780738    5.484658   12.544169    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519813    5.119643   13.367937    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194373    4.763257   14.161303    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660545    6.610603   15.007439    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849848    4.383637   15.008894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393066    6.205752   15.784259    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125829    5.878729   16.669528    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794449    5.480251   17.439672    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477207    5.120132   18.232044    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065907    4.774878   18.967045    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:03:33  -110.279335  -2.06
iter:   2 04:04:30  -117.329723  -1.96  -2.21
iter:   3 04:05:25  -110.046683  -2.41  -1.81
iter:   4 04:06:21  -109.421999  -3.06  -2.34
iter:   5 04:07:16  -109.388611  -3.55  -2.82
iter:   6 04:08:12  -109.380286c -4.19  -2.90
iter:   7 04:09:07  -109.369254c -4.45  -3.02
iter:   8 04:10:03  -109.367145c -4.45  -3.17
iter:   9 04:10:59  -109.366097c -4.94  -3.32
iter:  10 04:11:55  -109.365413c -5.12  -3.45
iter:  11 04:12:51  -109.365858c -5.17  -3.60
iter:  12 04:13:46  -109.365187c -5.58  -3.47
iter:  13 04:14:42  -109.364901c -5.90  -3.76
iter:  14 04:15:38  -109.364720c -6.03  -3.79
iter:  15 04:16:33  -109.364653c -6.05  -3.95
iter:  16 04:17:29  -109.364612c -6.26  -4.10c
iter:  17 04:18:24  -109.364551c -6.76  -4.20c
iter:  18 04:19:20  -109.364734c -6.79  -4.22c
iter:  19 04:20:16  -109.364598c -7.02  -4.20c
iter:  20 04:21:12  -109.364649c -7.15  -4.38c
iter:  21 04:22:07  -109.364657c -7.31  -4.46c
iter:  22 04:23:02  -109.364647c -7.51c -4.58c

Converged after 22 iterations.

Dipole moment: (-2.267581, -0.382611, 0.090118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.955490
Potential:      +32.023879
External:        +0.000000
XC:             +56.263431
Entropy (-ST):   -2.045929
Local:           -2.673503
--------------------------
Free energy:   -110.387611
Extrapolated:  -109.364647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52424    1.41385
  0   283     -0.50076    1.31209
  0   284     -0.48542    1.24127
  0   285     -0.47669    1.19974

  1   282     -0.48981    1.26185
  1   283     -0.47037    1.16925
  1   284     -0.45324    1.08504
  1   285     -0.42352    0.93670


Fermi level: -0.43619

No gap

Forces in eV/Ang:
  0 Pd    0.03505    0.01830   -0.00881
  1 Pd    0.00702   -0.03429    0.06363
  2 Pd   -0.05224    0.01805   -0.03149
  3 Pd   -0.05270    0.02033    0.01628
  4 Pd   -0.01488   -0.04225    0.01893
  5 Pd    0.02620    0.00067    0.03713
  6 Pd    0.03048   -0.01618    0.02828
  7 Au    0.05497    0.02254    0.05596
  8 Pd   -0.05106    0.02787    0.03116
  9 Pd   -0.00825    0.00855   -0.00696
 10 Pd   -0.01583   -0.00034   -0.07333
 11 Pd   -0.02944    0.02016   -0.07200
 12 Pd    0.07974   -0.02362    0.04873
 13 Pd    0.03944   -0.02616    0.01569
 14 Pd   -0.02620   -0.04404    0.00420
 15 Pd    0.03946   -0.01565   -0.04836
 16 Au    0.04043   -0.01753   -0.09773
 17 Pd    0.00279    0.00703   -0.03261
 18 Pd    0.01120    0.01575    0.04171
 19 Au   -0.04282    0.03965    0.04921
 20 Au   -0.01473    0.00112    0.03504
 21 Pd    0.00117   -0.01794    0.01742
 22 Pd    0.01413    0.03649   -0.01019
 23 Pd   -0.00779   -0.00160   -0.01356
 24 Au    0.02411    0.02178    0.03376
 25 Au   -0.05356    0.02065   -0.00832
 26 Au    0.04532    0.00359   -0.02777
 27 Pd    0.00587   -0.01669    0.00958
 28 Au   -0.02730   -0.01435    0.00867
 29 Pd   -0.00489    0.03444   -0.05257
 30 Pd   -0.01630    0.01803   -0.01990
 31 Pd    0.00522   -0.03182   -0.00301
 32 Pd    0.03178   -0.01446    0.01421
 33 Pd    0.00844    0.01205   -0.02537
 34 Pd    0.03539   -0.02459   -0.01423
 35 Pd   -0.01795   -0.00241    0.03451
 36 Pd   -0.06693   -0.01784   -0.05201
 37 Pd   -0.03210    0.01076    0.03192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312382    0.026440   10.181370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087184    2.206343   10.150110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594059    4.012449   10.886783    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795064    1.863098   10.917509    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249241    3.670096   11.649340    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448561    1.490810   11.651127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953021    3.310066   12.557944    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139304    1.123819   12.569157    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710613    2.917086   13.370574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920897    0.748548   13.375019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373031    2.594748   14.171016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601790    0.355691   14.146762    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069311    2.196486   15.018348    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277544   -0.022605   15.018401    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770546    1.840231   15.806604    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573326    4.044447   15.784244    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496411    1.454349   16.598805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309416    3.668807   16.577142    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198054    1.094594   17.520915    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984429    3.308939   17.611243    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897107    0.719733   18.378976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709889    2.926382   18.256550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602971    0.360928   19.038423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352743    2.583518   18.993430    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.836290    4.359406    9.981720    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717751    6.571655    9.919931    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.401302    6.214767   10.764152    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009179    5.831209   11.674280    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778751    5.484562   12.539143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522203    5.125203   13.359721    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195203    4.765577   14.158561    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661274    6.609709   15.010982    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850890    4.379630   15.015264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394964    6.207679   15.780329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136780    5.877253   16.671811    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795549    5.477944   17.444379    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465961    5.117753   18.221604    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.049126    4.778106   18.960788    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:24:24  -109.473308  -2.68
iter:   2 04:25:19  -110.710397  -2.88  -2.68
iter:   3 04:26:14  -109.408578  -3.28  -2.16
iter:   4 04:27:08  -109.384000  -4.08  -2.99
iter:   5 04:28:03  -109.382544c -4.70  -3.28
iter:   6 04:28:57  -109.381044c -4.77  -3.35
iter:   7 04:29:52  -109.380556c -5.02  -3.47
iter:   8 04:30:47  -109.380188c -5.39  -3.62
iter:   9 04:31:41  -109.382503c -5.40  -3.74
iter:  10 04:32:36  -109.380090c -5.73  -3.54
iter:  11 04:33:31  -109.380153c -6.02  -3.98
iter:  12 04:34:25  -109.380204c -6.32  -4.06c
iter:  13 04:35:20  -109.380035c -6.44  -4.12c
iter:  14 04:36:14  -109.380010c -6.61  -4.29c
iter:  15 04:37:10  -109.379908c -6.83  -4.39c
iter:  16 04:38:04  -109.380028c -7.23  -4.36c
iter:  17 04:38:58  -109.379949c -7.14  -4.38c
iter:  18 04:39:53  -109.379935c -7.38  -4.56c
iter:  19 04:40:47  -109.379967c -7.67c -4.67c

Converged after 19 iterations.

Dipole moment: (-2.335780, -0.378187, 0.089779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -194.045957
Potential:      +32.065772
External:        +0.000000
XC:             +56.291913
Entropy (-ST):   -2.040073
Local:           -2.671658
--------------------------
Free energy:   -110.400003
Extrapolated:  -109.379967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52816    1.41009
  0   283     -0.50499    1.30938
  0   284     -0.48821    1.23167
  0   285     -0.48056    1.19517

  1   282     -0.49528    1.26484
  1   283     -0.47482    1.16742
  1   284     -0.45640    1.07677
  1   285     -0.42726    0.93131


Fermi level: -0.44102

No gap

Forces in eV/Ang:
  0 Pd   -0.01119    0.02088   -0.02863
  1 Pd    0.00046    0.00629    0.01348
  2 Pd   -0.00581   -0.00164   -0.01938
  3 Pd   -0.00491   -0.01113    0.00561
  4 Pd   -0.00153   -0.01780    0.01689
  5 Pd    0.01879    0.00506    0.02553
  6 Pd   -0.00096   -0.00167    0.03562
  7 Au    0.01952    0.02625    0.03238
  8 Pd   -0.02898    0.02190    0.00555
  9 Pd    0.00485   -0.00435    0.00178
 10 Pd    0.01767    0.00142   -0.05313
 11 Pd   -0.01385    0.01501   -0.04008
 12 Pd    0.02274   -0.00362    0.01935
 13 Pd    0.02823   -0.01085    0.00293
 14 Pd    0.01414   -0.02686    0.01786
 15 Pd    0.02475   -0.01608   -0.02500
 16 Au    0.02310   -0.00759   -0.02873
 17 Pd   -0.01072    0.01093    0.00062
 18 Pd   -0.01143    0.00412    0.01153
 19 Au   -0.02786    0.02781    0.01720
 20 Au   -0.01522    0.00495    0.00285
 21 Pd   -0.00373   -0.02118   -0.01593
 22 Pd    0.01434    0.01422   -0.02933
 23 Pd   -0.00438   -0.00654   -0.01762
 24 Au   -0.01034   -0.00319    0.02468
 25 Au    0.00374    0.01980    0.01389
 26 Au    0.01739   -0.00286   -0.01486
 27 Pd    0.00792   -0.00261    0.00727
 28 Au   -0.01300   -0.01402    0.05554
 29 Pd   -0.02006    0.01422   -0.04203
 30 Pd   -0.00967    0.00079   -0.01496
 31 Pd    0.00335   -0.05077    0.00137
 32 Pd    0.03080   -0.00305    0.00820
 33 Pd    0.01132    0.01257   -0.01225
 34 Pd   -0.02147   -0.00369   -0.01156
 35 Pd   -0.01918   -0.00101    0.01957
 36 Pd   -0.01787   -0.01144   -0.03481
 37 Pd   -0.01178    0.01740    0.04459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313732    0.030947   10.182862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087973    2.206412   10.157682    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590591    4.014056   10.882950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792522    1.863265   10.920648    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246639    3.667070   11.649140    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450132    1.492277   11.653378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953652    3.310817   12.564709    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143517    1.125455   12.578610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706107    2.920819   13.373024    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921252    0.746351   13.373541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374733    2.595741   14.161953    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600017    0.357748   14.137211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074337    2.195251   15.026201    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282744   -0.025686   15.019996    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770439    1.835458   15.812755    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577178    4.041560   15.779003    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500613    1.452393   16.589680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309920    3.669854   16.572717    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198762    1.096107   17.527682    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980810    3.312849   17.622756    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895314    0.720785   18.385008    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709472    2.921845   18.253798    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605785    0.364162   19.031527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350494    2.583283   18.986675    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.835372    4.359980    9.983788    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718627    6.572538    9.917760    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.403835    6.214188   10.755310    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009744    5.829033   11.674224    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.776619    5.483608   12.542387    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520863    5.129130   13.350610    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194785    4.766353   14.155696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662223    6.603408   15.013760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854461    4.377145   15.020149    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397259    6.210407   15.777434    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138210    5.876667   16.671654    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793844    5.476652   17.448454    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459712    5.115442   18.212907    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.039806    4.782008   18.963219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:10  -109.435646  -3.02
iter:   2 04:43:07  -110.274923  -3.13  -2.83
iter:   3 04:44:03  -109.390103  -3.52  -2.24
iter:   4 04:44:59  -109.388018  -4.43  -3.35
iter:   5 04:45:54  -109.387314c -5.11  -3.42
iter:   6 04:46:50  -109.386903c -5.27  -3.53
iter:   7 04:47:46  -109.386746c -5.31  -3.68
iter:   8 04:48:43  -109.386906c -5.75  -3.87
iter:   9 04:49:39  -109.386665c -5.90  -3.95
iter:  10 04:50:36  -109.386828c -6.09  -4.11c
iter:  11 04:51:32  -109.386536c -6.43  -4.08c
iter:  12 04:52:29  -109.386498c -6.72  -4.34c
iter:  13 04:53:25  -109.386460c -6.89  -4.43c
iter:  14 04:54:20  -109.386445c -7.02  -4.59c
iter:  15 04:55:17  -109.386456c -7.35  -4.68c
iter:  16 04:56:14  -109.386500c -7.70c -4.75c

Converged after 16 iterations.

Dipole moment: (-2.451143, -0.417740, 0.094247) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.808503
Potential:      +31.845624
External:        +0.000000
XC:             +56.268556
Entropy (-ST):   -2.037598
Local:           -2.673378
--------------------------
Free energy:   -110.405299
Extrapolated:  -109.386500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52916    1.40930
  0   283     -0.50648    1.31074
  0   284     -0.48753    1.22280
  0   285     -0.48146    1.19375

  1   282     -0.49735    1.26893
  1   283     -0.47630    1.16880
  1   284     -0.45641    1.07088
  1   285     -0.42718    0.92502


Fermi level: -0.44221

No gap

Forces in eV/Ang:
  0 Pd   -0.00416    0.01579   -0.00000
  1 Pd   -0.00216    0.00948    0.00894
  2 Pd   -0.00177   -0.00713   -0.00811
  3 Pd    0.01074   -0.00232    0.00503
  4 Pd    0.01025    0.00413    0.00176
  5 Pd    0.00536    0.00589    0.00886
  6 Pd   -0.00525   -0.00780    0.02013
  7 Au    0.01191   -0.00172   -0.02024
  8 Pd   -0.00648   -0.00243   -0.00368
  9 Pd    0.00212    0.00819    0.02015
 10 Pd    0.00592    0.01085   -0.00677
 11 Pd    0.00437    0.00810   -0.00664
 12 Pd    0.00968   -0.00457    0.01336
 13 Pd    0.00487   -0.00296    0.00678
 14 Pd    0.00676   -0.01292   -0.00625
 15 Pd    0.01642   -0.00743   -0.01699
 16 Au    0.01977    0.00326   -0.02523
 17 Pd   -0.00456    0.01211    0.00870
 18 Pd   -0.00494   -0.00928   -0.00161
 19 Au   -0.01914    0.01215    0.00791
 20 Au   -0.01741   -0.00243   -0.00538
 21 Pd   -0.01212   -0.00419   -0.02017
 22 Pd   -0.00351   -0.00249   -0.02033
 23 Pd    0.00250    0.00071   -0.01029
 24 Au   -0.01045    0.00429    0.02562
 25 Au   -0.00658    0.01069    0.02282
 26 Au    0.01595   -0.00909   -0.00876
 27 Pd    0.00762    0.00690   -0.00308
 28 Au   -0.00290   -0.00769    0.02729
 29 Pd   -0.00460   -0.00330   -0.01002
 30 Pd   -0.00578    0.00494   -0.00317
 31 Pd    0.00856   -0.02067    0.01165
 32 Pd    0.00722   -0.00955    0.01947
 33 Pd   -0.00234   -0.00417   -0.02437
 34 Pd   -0.02188   -0.00758   -0.00724
 35 Pd   -0.01109    0.00178    0.01077
 36 Pd    0.00067    0.00214   -0.02294
 37 Pd   -0.00522    0.01269    0.02642

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.246    19.245   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.004    97.004   1.2% |
Hamiltonian:                                16.012     0.074   0.0% |
 Atomic:                                     3.784     2.644   0.0% |
  XC Correction:                             1.140     1.140   0.0% |
 Calculate atomic Hamiltonians:              7.216     7.216   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.851     4.851   0.1% |
LCAO initialization:                        56.340     0.407   0.0% |
 LCAO eigensolver:                           4.851     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.192     0.192   0.0% |
  Orbital Layouts:                           0.244     0.244   0.0% |
  Potential matrix:                          4.315     4.315   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              49.722    49.722   0.6% |
 Set positions (LCAO WFS):                   1.361     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.641     0.641   0.0% |
  ST tci:                                    0.308     0.308   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                2.531     2.531   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                7624.415   422.871   5.4% |-|
 Davidson:                                6329.590  1359.456  17.3% |------|
  Apply H:                                 537.330   526.779   6.7% |--|
   HMM T:                                   10.551    10.551   0.1% |
  Subspace diag:                          1052.956     0.042   0.0% |
   calc_h_matrix:                          727.957   196.151   2.5% ||
    Apply H:                               531.806   520.996   6.6% |--|
     HMM T:                                 10.810    10.810   0.1% |
   diagonalize:                             26.054    26.054   0.3% |
   rotate_psi:                             298.903   298.903   3.8% |-|
  calc. matrices:                         2297.732  1244.875  15.8% |-----|
   Apply H:                               1052.857  1031.842  13.1% |----|
    HMM T:                                  21.015    21.015   0.3% |
  diagonalize:                             452.010   452.010   5.8% |-|
  rotate_psi:                              630.107   630.107   8.0% |--|
 Density:                                  499.624     0.008   0.0% |
  Atomic density matrices:                   1.567     1.567   0.0% |
  Mix:                                     187.984   187.984   2.4% ||
  Multipole moments:                         0.166     0.166   0.0% |
  Pseudo density:                          309.899   309.892   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              346.999     1.708   0.0% |
  Atomic:                                   67.899    42.564   0.5% |
   XC Correction:                           25.334    25.334   0.3% |
  Calculate atomic Hamiltonians:           165.836   165.836   2.1% ||
  Communicate:                               1.535     1.535   0.0% |
  Poisson:                                   1.295     1.295   0.0% |
  XC 3D grid:                              108.725   108.725   1.4% ||
 Orthonormalize:                            25.332     0.003   0.0% |
  calc_s_matrix:                             4.318     4.318   0.1% |
  inverse-cholesky:                          0.525     0.525   0.0% |
  projections:                              13.858    13.858   0.2% |
  rotate_psi_s:                              6.628     6.628   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.137    39.137   0.5% |
-------------------------------------------------------------------
Total:                                              7854.716 100.0%

Memory usage: 907.56 MiB
Date: Mon Mar 27 04:56:30 2023
