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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 03:47:05 2023
Arch:   x86_64
Pid:    68999
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 175.44 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                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Au             Au       
                PPd    Au       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Au     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 Au     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 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 Au     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 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 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 Pd     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 Pd     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 Pd    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 Au     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 03:48:29  -146.026009
iter:   2 03:48:59  -136.854012  -1.24  -1.20
iter:   3 03:49:30  -131.946848  -1.67  -1.26
iter:   4 03:50:01  -170.634410  -0.79  -1.29
iter:   5 03:50:31  -125.372723  -0.87  -1.22
iter:   6 03:51:02  -118.284425  -1.63  -1.67
iter:   7 03:51:32  -115.002749  -2.14  -1.77
iter:   8 03:52:03  -113.376935  -2.05  -1.84
iter:   9 03:52:34  -113.025816  -2.04  -1.96
iter:  10 03:53:04  -112.625474  -2.85  -2.07
iter:  11 03:53:35  -112.396034  -3.28  -2.13
iter:  12 03:54:06  -112.539161c -3.15  -2.20
iter:  13 03:54:37  -112.379002c -3.06  -2.27
iter:  14 03:55:07  -112.155884  -3.27  -2.33
iter:  15 03:55:38  -112.141078c -3.65  -2.55
iter:  16 03:56:09  -112.095875c -3.55  -2.67
iter:  17 03:56:39  -112.069303c -4.14  -2.80
iter:  18 03:57:10  -112.067802c -4.13  -2.99
iter:  19 03:57:40  -112.061997c -4.63  -3.06
iter:  20 03:58:11  -112.060797c -4.83  -3.22
iter:  21 03:58:42  -112.059240c -5.02  -3.29
iter:  22 03:59:12  -112.059891c -5.40  -3.37
iter:  23 03:59:42  -112.058809c -5.61  -3.38
iter:  24 04:00:13  -112.058937c -5.81  -3.47
iter:  25 04:00:44  -112.059050c -5.68  -3.50
iter:  26 04:01:14  -112.058562c -5.95  -3.58
iter:  27 04:01:45  -112.058530c -6.17  -3.73
iter:  28 04:02:16  -112.058826c -6.47  -3.79
iter:  29 04:02:46  -112.058497c -6.44  -3.83
iter:  30 04:03:17  -112.058453c -6.47  -3.94
iter:  31 04:03:47  -112.058571c -6.93  -4.02c
iter:  32 04:04:17  -112.058412c -6.97  -4.02c
iter:  33 04:04:48  -112.058404c -6.86  -4.17c
iter:  34 04:05:18  -112.058654c -6.86  -4.31c
iter:  35 04:05:49  -112.058431c -7.22  -4.28c
iter:  36 04:06:19  -112.058475c -7.63c -4.58c

Converged after 36 iterations.

Dipole moment: (0.956997, -0.577159, 0.074293) |e|*Ang

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

Kinetic:       -192.057838
Potential:      +29.308683
External:        +0.000000
XC:             +54.300784
Entropy (-ST):   -2.127554
Local:           -2.546327
--------------------------
Free energy:   -113.122252
Extrapolated:  -112.058475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44741    1.48153
  0   288     -0.42904    1.40789
  0   289     -0.40009    1.28063
  0   290     -0.39186    1.24228

  1   287     -0.43011    1.41236
  1   288     -0.37886    1.18023
  1   289     -0.37076    1.14076
  1   290     -0.33333    0.95457


Fermi level: -0.34242

No gap

Forces in eV/Ang:
  0 Au   -0.20664   -0.08195   -0.13328
  1 Pd    0.16713    0.07937   -0.01608
  2 Pd   -0.03686   -0.05318    0.09442
  3 Pd    0.19685    0.10519    0.01725
  4 Au   -0.35080    0.30843   -0.69177
  5 Pd   -0.41765   -0.04198   -0.21224
  6 Au    0.31552    0.20981   -0.03353
  7 Au   -0.21969   -0.07099    0.32427
  8 Pd    0.16037   -0.06245    0.08306
  9 Pd    0.32429   -0.10956    0.33775
 10 Pd   -0.22188   -0.00496    0.34365
 11 Pd    0.00876    0.02774    0.07036
 12 Pd   -0.01051   -0.06019   -0.00416
 13 Pd   -0.11682   -0.11627    0.02122
 14 Pd    0.12389   -0.08753   -0.10156
 15 Pd   -0.09007   -0.06117   -0.23591
 16 Pd   -0.15187    0.02065   -0.13803
 17 Pd   -0.02584    0.04415   -0.19482
 18 Au    0.14832    0.08552    0.26620
 19 Au    0.18185    0.12281    0.54351
 20 Pd    0.22612   -0.05980    0.01109
 21 Pd    0.06290   -0.17536   -0.05832
 22 Pd   -0.09240    0.11143   -0.12000
 23 Pd   -0.09580    0.05557   -0.12337
 24 Pd    0.01686   -0.15422    0.10319
 25 Au    0.50191   -0.28331   -0.49330
 26 Pd    0.01842    0.13705    0.03244
 27 Pd   -0.29608   -0.00020   -0.16158
 28 Pd    0.08157   -0.14357    0.28862
 29 Pd   -0.05512    0.06143    0.16552
 30 Pd   -0.01743    0.25502    0.29086
 31 Pd    0.08522   -0.10184   -0.18556
 32 Pd    0.10930    0.13567   -0.10184
 33 Pd    0.03199    0.10091   -0.25559
 34 Pd   -0.11280   -0.11354   -0.15912
 35 Pd    0.14905   -0.08408    0.20619
 36 Au   -0.09767    0.04715    0.37712
 37 Pd   -0.12218    0.03246   -0.24349
 38 Au   -0.16933   -0.07856    0.04274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.258985   -0.008195   10.055685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091194    2.206149   10.067406    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583714    4.024737   10.897681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812252    1.842363   10.889964    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244569    3.694529   11.638288    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443052    1.461277   11.686240    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.003449    3.318299   12.523337    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155096    1.092007   12.559117    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706021    2.924704   13.354221    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927580    0.721781   13.379690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360045    2.564084   14.199505    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588276    0.369143   14.172176    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073431    2.192193   14.983949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267967   -0.011627   14.986488    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804956    1.823091   15.793434    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578393    4.023938   15.780000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469629    1.467539   16.609013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277065    3.668102   16.603334    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191897    1.107658   17.468661    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990083    3.309599   17.496392    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917763    0.726757   18.262376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696273    2.913413   18.255435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578160    0.377512   19.068491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372653    2.570138   19.068154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871000    4.381002   10.079333    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714338    6.566305   10.019684    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384075    6.241972   10.891483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044873    5.861879   11.691306    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774887    5.481173   12.555551    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479304    5.135304   13.362467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175322    4.788295   14.194226    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672668    6.584452   14.965809    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880244    4.409991   14.974182    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385432    6.238358   15.778031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.063202    5.850545   16.606903    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781635    5.487122   17.462660    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.475050    5.133876   18.298978    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164847    4.766039   19.056143    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.954964    6.953148   19.084766    ( 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 04:07:11  -116.919632  -1.51
iter:   2 04:07:43  -128.771551  -1.57  -1.90
iter:   3 04:08:15  -113.063216  -2.10  -1.63
iter:   4 04:08:49  -112.612418  -2.67  -2.29
iter:   5 04:09:21  -112.600163  -3.19  -2.41
iter:   6 04:09:54  -112.370108c -3.31  -2.40
iter:   7 04:10:27  -112.346631c -3.84  -2.66
iter:   8 04:11:00  -112.305102c -3.47  -2.69
iter:   9 04:11:33  -112.298035c -4.13  -2.93
iter:  10 04:12:05  -112.295514c -4.81  -3.04
iter:  11 04:12:38  -112.292961c -4.36  -3.09
iter:  12 04:13:11  -112.291967c -4.76  -3.27
iter:  13 04:13:44  -112.292688c -5.17  -3.36
iter:  14 04:14:17  -112.293367c -5.38  -3.44
iter:  15 04:14:50  -112.291550c -5.29  -3.45
iter:  16 04:15:23  -112.291290c -5.40  -3.69
iter:  17 04:15:55  -112.291047c -5.70  -3.78
iter:  18 04:16:31  -112.291184c -6.10  -3.85
iter:  19 04:17:17  -112.290833c -6.52  -3.91
iter:  20 04:18:04  -112.290804c -6.34  -3.93
iter:  21 04:18:53  -112.290747c -6.73  -3.99
iter:  22 04:19:42  -112.290694c -6.81  -4.08c
iter:  23 04:20:28  -112.290730c -6.66  -4.13c
iter:  24 04:21:14  -112.290724c -6.91  -4.24c
iter:  25 04:22:00  -112.290881c -7.10  -4.31c
iter:  26 04:22:44  -112.290811c -7.00  -4.31c
iter:  27 04:23:29  -112.290784c -7.35  -4.42c
iter:  28 04:24:13  -112.290808c -7.44c -4.46c

Converged after 28 iterations.

Dipole moment: (0.079911, 0.622450, -0.062152) |e|*Ang

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

Kinetic:       -198.017477
Potential:      +34.050553
External:        +0.000000
XC:             +55.341453
Entropy (-ST):   -2.123580
Local:           -2.603546
--------------------------
Free energy:   -113.352598
Extrapolated:  -112.290808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45428    1.47342
  0   288     -0.43273    1.38569
  0   289     -0.40929    1.28171
  0   290     -0.39995    1.23819

  1   287     -0.43916    1.41271
  1   288     -0.38317    1.15761
  1   289     -0.37604    1.12267
  1   290     -0.34299    0.95803


Fermi level: -0.35138

No gap

Forces in eV/Ang:
  0 Au    0.03721   -0.01211    0.07345
  1 Pd    0.08210   -0.08193    0.17630
  2 Pd   -0.09193    0.01843    0.04084
  3 Pd    0.02357    0.00958    0.01377
  4 Au   -0.01052   -0.09076   -0.20977
  5 Pd   -0.06134    0.00201   -0.10817
  6 Au   -0.19736   -0.06781    0.05244
  7 Au    0.01276    0.06782   -0.11636
  8 Pd    0.09103   -0.05341    0.02513
  9 Pd   -0.01904   -0.00669   -0.04688
 10 Pd    0.02232    0.05440   -0.07187
 11 Pd    0.08145   -0.00716   -0.05061
 12 Pd    0.06320    0.05526    0.08740
 13 Pd   -0.03087   -0.01448    0.10481
 14 Pd   -0.08886    0.06987    0.03542
 15 Pd   -0.04114    0.06854    0.07155
 16 Pd    0.05025   -0.01652    0.01063
 17 Pd   -0.03326    0.00469   -0.01665
 18 Au    0.10313    0.00588    0.09779
 19 Au    0.12163    0.02255    0.21572
 20 Pd    0.11604   -0.07350   -0.05223
 21 Pd    0.07169   -0.06433   -0.05733
 22 Pd   -0.03457    0.02780   -0.10593
 23 Pd   -0.05432    0.01708   -0.11027
 24 Pd    0.05540    0.04050    0.02561
 25 Au    0.06591   -0.03304   -0.15285
 26 Pd   -0.04636    0.12337   -0.01070
 27 Pd   -0.11749   -0.01896   -0.08666
 28 Pd    0.08255    0.10902   -0.07242
 29 Pd    0.09594   -0.06386   -0.00014
 30 Pd   -0.01542   -0.07505   -0.13037
 31 Pd   -0.04195    0.03092    0.09309
 32 Pd   -0.00715   -0.03733    0.14719
 33 Pd   -0.06838   -0.01454    0.03598
 34 Pd    0.05928    0.01507   -0.00099
 35 Pd    0.08494   -0.00007    0.08215
 36 Au   -0.05708    0.01806    0.11115
 37 Pd   -0.13525    0.03583   -0.16076
 38 Au   -0.16582   -0.07328   -0.02919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.259067   -0.011151   10.061240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103610    2.198593   10.086703    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572764    4.025743   10.904079    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818739    1.845494   10.891835    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236510    3.690489   11.601368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428027    1.460676   11.670039    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.987688    3.314874   12.528513    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152203    1.098159   12.552539    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719297    2.917536   13.358648    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.931830    0.718885   13.381106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358171    2.570039   14.198256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597510    0.368891   14.167928    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080256    2.197159   14.993590    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262238   -0.015520   14.998565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797503    1.829145   15.795380    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572048    4.030363   15.783327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472238    1.466107   16.607485    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272857    3.669491   16.597656    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206283    1.109992   17.484767    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.007185    3.314520   17.531062    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935112    0.717407   18.256783    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705484    2.902813   18.247912    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572499    0.382792   19.054350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364729    2.573129   19.053464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877494    4.382480   10.084209    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.731526    6.557067    9.992993    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379279    6.258388   10.890930    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025989    5.859766   11.678492    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785673    5.490482   12.553161    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488895    5.129405   13.365702    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173264    4.784954   14.185433    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669675    6.585893   14.972521    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881594    4.408503   14.988558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378453    6.238722   15.777015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067581    5.849992   16.603669    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794011    5.485464   17.475848    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.466781    5.136812   18.318749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147401    4.770662   19.033477    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933192    6.943453   19.082358    ( 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 04:25:23  -113.564457  -2.20
iter:   2 04:26:09  -121.715824  -1.89  -2.17
iter:   3 04:26:53  -113.227006  -2.38  -1.77
iter:   4 04:27:39  -112.442065  -2.96  -2.31
iter:   5 04:28:25  -112.372682  -3.54  -2.76
iter:   6 04:29:09  -112.372019c -4.13  -2.96
iter:   7 04:29:53  -112.359181c -4.66  -3.06
iter:   8 04:30:39  -112.356609c -4.56  -3.20
iter:   9 04:31:26  -112.355625c -4.92  -3.36
iter:  10 04:32:11  -112.356594c -5.40  -3.49
iter:  11 04:32:54  -112.355004c -5.50  -3.48
iter:  12 04:33:40  -112.355256c -5.33  -3.68
iter:  13 04:34:26  -112.355139c -5.98  -3.83
iter:  14 04:35:09  -112.355563c -6.16  -3.91
iter:  15 04:35:54  -112.355007c -6.06  -3.84
iter:  16 04:36:40  -112.355055c -6.33  -4.14c
iter:  17 04:37:26  -112.354899c -6.78  -4.18c
iter:  18 04:38:11  -112.354916c -6.88  -4.23c
iter:  19 04:38:54  -112.354855c -6.98  -4.36c
iter:  20 04:39:41  -112.354947c -7.18  -4.45c
iter:  21 04:40:27  -112.354873c -7.52c -4.47c

Converged after 21 iterations.

Dipole moment: (0.147759, 1.404409, -0.154554) |e|*Ang

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

Kinetic:       -198.608793
Potential:      +34.428358
External:        +0.000000
XC:             +55.449583
Entropy (-ST):   -2.119187
Local:           -2.564428
--------------------------
Free energy:   -113.414466
Extrapolated:  -112.354873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45622    1.46555
  0   288     -0.43371    1.37292
  0   289     -0.41468    1.28827
  0   290     -0.40468    1.24178

  1   287     -0.44233    1.40940
  1   288     -0.38613    1.15268
  1   289     -0.37674    1.10654
  1   290     -0.34679    0.95725


Fermi level: -0.35535

No gap

Forces in eV/Ang:
  0 Au    0.06530   -0.00434    0.06482
  1 Pd    0.07510   -0.08632    0.07414
  2 Pd   -0.04065    0.04190    0.02759
  3 Pd   -0.05919    0.02545    0.03115
  4 Au   -0.03927   -0.06449   -0.12735
  5 Pd    0.06549    0.01011   -0.05778
  6 Au   -0.00931    0.03556    0.08211
  7 Au   -0.02899   -0.03023    0.00025
  8 Pd   -0.05423    0.01652    0.01514
  9 Pd   -0.05462    0.01471   -0.04185
 10 Pd    0.08042    0.00094   -0.08399
 11 Pd    0.02969    0.00027   -0.00267
 12 Pd   -0.00648    0.00910    0.08068
 13 Pd    0.04858    0.02570   -0.01566
 14 Pd   -0.02480    0.02082    0.00651
 15 Pd    0.01225    0.03609    0.07212
 16 Pd    0.05558   -0.01591   -0.03950
 17 Pd    0.01134   -0.00300   -0.01306
 18 Au    0.07037    0.02501    0.06719
 19 Au    0.02003    0.00704    0.13216
 20 Pd    0.02241   -0.02048   -0.01579
 21 Pd    0.05158   -0.00385   -0.01839
 22 Pd   -0.00303   -0.01551   -0.05219
 23 Pd   -0.00792   -0.01826   -0.05166
 24 Pd    0.01685    0.04319    0.06055
 25 Au   -0.01685    0.00933   -0.07388
 26 Pd   -0.04843    0.01321   -0.00165
 27 Pd    0.01366   -0.00833   -0.02250
 28 Pd   -0.03734    0.04046   -0.02169
 29 Pd    0.05701   -0.01591   -0.03290
 30 Pd   -0.00777   -0.05445   -0.08899
 31 Pd   -0.04405    0.02193    0.03853
 32 Pd   -0.01493   -0.02821    0.04385
 33 Pd    0.00298   -0.03552    0.00314
 34 Pd    0.04676   -0.01185   -0.01320
 35 Pd    0.01209    0.03660    0.07293
 36 Au   -0.03777    0.00821    0.05558
 37 Pd   -0.10430    0.01501   -0.08033
 38 Au   -0.11705   -0.04014   -0.02838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.267252   -0.014115   10.072565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123192    2.182247   10.106813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561023    4.032369   10.912456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814221    1.852266   10.897930    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222391    3.681998   11.556446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427257    1.461562   11.651132    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983326    3.321792   12.543720    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143556    1.094963   12.553744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718025    2.916432   13.364014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928664    0.718723   13.378989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367812    2.572659   14.188193    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606388    0.369166   14.166546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081966    2.200020   15.010816    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266322   -0.014391   15.001390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791799    1.834050   15.796031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570258    4.038242   15.793647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480575    1.463150   16.598698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272610    3.670128   16.590735    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225697    1.116112   17.505831    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.019935    3.319256   17.574006    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.948896    0.709362   18.251964    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718590    2.895546   18.241002    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568473    0.383857   19.038354    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358902    2.572093   19.037282    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883209    4.388284   10.097433    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.742190    6.551214    9.963571    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369553    6.269185   10.890822    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016595    5.857505   11.667405    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785143    5.499294   12.552123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501609    5.125052   13.363717    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170908    4.777749   14.170706    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662245    6.588847   14.979403    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881061    4.404916   15.000582    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376369    6.234302   15.773979    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075706    5.846437   16.598198    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803058    5.489717   17.495879    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.455907    5.139974   18.340825    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121461    4.775473   19.007759    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902756    6.931820   19.077221    ( 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 04:41:33  -112.844457  -2.23
iter:   2 04:42:19  -113.544639  -2.47  -2.35
iter:   3 04:43:03  -112.947539  -2.82  -2.26
iter:   4 04:43:46  -112.417678  -3.50  -2.35
iter:   5 04:44:25  -112.401988  -4.11  -2.99
iter:   6 04:45:10  -112.396871c -4.38  -3.08
iter:   7 04:45:54  -112.395310c -4.42  -3.17
iter:   8 04:46:36  -112.393883c -4.91  -3.35
iter:   9 04:47:19  -112.394033c -5.19  -3.45
iter:  10 04:48:03  -112.396160c -5.22  -3.59
iter:  11 04:48:47  -112.393871c -5.40  -3.44
iter:  12 04:49:30  -112.393763c -5.94  -3.79
iter:  13 04:50:13  -112.393424c -5.85  -3.87
iter:  14 04:50:57  -112.393433c -6.23  -4.11c
iter:  15 04:51:40  -112.393261c -6.45  -4.23c
iter:  16 04:52:23  -112.393376c -6.64  -4.27c
iter:  17 04:53:04  -112.393382c -6.89  -4.35c
iter:  18 04:53:48  -112.393310c -7.07  -4.26c
iter:  19 04:54:31  -112.393350c -7.31  -4.54c
iter:  20 04:55:13  -112.393361c -7.47c -4.65c

Converged after 20 iterations.

Dipole moment: (0.490483, 1.906681, -0.211966) |e|*Ang

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

Kinetic:       -198.479867
Potential:      +34.227173
External:        +0.000000
XC:             +55.459585
Entropy (-ST):   -2.112310
Local:           -2.544097
--------------------------
Free energy:   -113.449516
Extrapolated:  -112.393361

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46098    1.45619
  0   288     -0.43548    1.34961
  0   289     -0.42320    1.29461
  0   290     -0.41204    1.24285

  1   287     -0.44873    1.40635
  1   288     -0.39266    1.14973
  1   289     -0.37850    1.07993
  1   290     -0.35394    0.95733


Fermi level: -0.36248

No gap

Forces in eV/Ang:
  0 Au    0.05587   -0.00378   -0.01780
  1 Pd    0.03360   -0.01719    0.01197
  2 Pd   -0.01733    0.02874    0.00388
  3 Pd   -0.02276    0.01350    0.03278
  4 Au    0.04937   -0.02364   -0.05006
  5 Pd    0.02456    0.01278   -0.00513
  6 Au   -0.02954    0.00652    0.04007
  7 Au    0.04451    0.01452    0.03774
  8 Pd   -0.01239    0.03260    0.02371
  9 Pd   -0.06621    0.00586   -0.00667
 10 Pd    0.00968    0.01111   -0.06375
 11 Pd   -0.01101    0.02201   -0.02300
 12 Pd   -0.00700   -0.00225    0.03727
 13 Pd    0.03963    0.00483   -0.00902
 14 Pd    0.01561   -0.01651    0.00561
 15 Pd    0.04405   -0.00057    0.00088
 16 Pd    0.05375   -0.01332   -0.06854
 17 Pd    0.01750   -0.00546   -0.02162
 18 Au   -0.00744    0.00919    0.02900
 19 Au   -0.00697    0.01485    0.03185
 20 Pd   -0.01544    0.02123    0.00934
 21 Pd    0.00486    0.02574    0.00370
 22 Pd   -0.01066   -0.03229   -0.02559
 23 Pd    0.02088   -0.02746    0.00304
 24 Pd   -0.02032    0.00781    0.02903
 25 Au   -0.03862    0.00161   -0.00267
 26 Pd   -0.00270   -0.02662   -0.00074
 27 Pd   -0.00944   -0.03772    0.02464
 28 Pd   -0.01580    0.01634    0.02490
 29 Pd   -0.02630    0.01124   -0.02549
 30 Pd    0.01058   -0.00023   -0.04428
 31 Pd    0.00203   -0.01991   -0.00968
 32 Pd   -0.00719    0.00022    0.05046
 33 Pd    0.03414   -0.03239   -0.02174
 34 Pd    0.04007   -0.01879   -0.06480
 35 Pd   -0.05238    0.02709    0.03646
 36 Au   -0.02476    0.00803    0.00545
 37 Pd   -0.05786   -0.01657    0.01717
 38 Au   -0.03831   -0.00479    0.00263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.276198   -0.015832   10.073433    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134148    2.175245   10.115580    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554509    4.037768   10.915943    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811275    1.856244   10.903957    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223817    3.676893   11.533285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427732    1.463303   11.643527    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.977052    3.324285   12.553229    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146533    1.096702   12.558746    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717980    2.919450   13.369101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920319    0.718907   13.378365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370810    2.575460   14.177859    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608243    0.372129   14.162814    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082273    2.200916   15.021042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271601   -0.014159   15.002395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791768    1.833665   15.796979    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574656    4.040756   15.796263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489681    1.460552   16.587169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274285    3.669815   16.585194    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231452    1.119236   17.517166    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.024515    3.323161   17.593773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.952728    0.708943   18.251355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723640    2.895553   18.238792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565253    0.380729   19.029193    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359086    2.568710   19.031747    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882759    4.390626   10.105220    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.742697    6.548385    9.951965    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366285    6.270558   10.890689    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010271    5.851767   11.666095    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784394    5.504449   12.555344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502330    5.124856   13.360582    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171438    4.776008   14.160778    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660489    6.586958   14.980298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880347    4.404129   15.011665    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379537    6.229213   15.769825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083255    5.842848   16.587724    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800171    5.493946   17.507480    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.448851    5.142231   18.349966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105257    4.775094   19.000574    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.887407    6.927051   19.076098    ( 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 04:56:16  -112.437651  -2.76
iter:   2 04:57:00  -112.585909  -3.41  -2.92
iter:   3 04:57:44  -112.440166c -3.76  -2.60
iter:   4 04:58:25  -112.406444c -4.39  -2.93
iter:   5 04:59:09  -112.405924c -4.88  -3.36
iter:   6 04:59:53  -112.404991c -4.93  -3.43
iter:   7 05:00:37  -112.405072c -5.12  -3.57
iter:   8 05:01:21  -112.404876c -5.51  -3.74
iter:   9 05:02:04  -112.405004c -5.69  -3.82
iter:  10 05:02:47  -112.404789c -5.95  -3.83
iter:  11 05:03:19  -112.404596c -6.03  -4.01c
iter:  12 05:03:51  -112.404629c -6.37  -4.15c
iter:  13 05:04:24  -112.404509c -6.60  -4.24c
iter:  14 05:04:57  -112.404509c -6.76  -4.36c
iter:  15 05:05:29  -112.404487c -6.99  -4.44c
iter:  16 05:06:02  -112.404481c -7.29  -4.45c
iter:  17 05:06:34  -112.404521c -7.35  -4.45c
iter:  18 05:07:07  -112.404523c -7.60c -4.60c

Converged after 18 iterations.

Dipole moment: (0.541844, 2.095129, -0.233596) |e|*Ang

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

Kinetic:       -198.523205
Potential:      +34.225129
External:        +0.000000
XC:             +55.480656
Entropy (-ST):   -2.107963
Local:           -2.533121
--------------------------
Free energy:   -113.458504
Extrapolated:  -112.404523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46424    1.45333
  0   288     -0.43678    1.33778
  0   289     -0.42848    1.30053
  0   290     -0.41613    1.24337

  1   287     -0.45215    1.40404
  1   288     -0.39666    1.14988
  1   289     -0.37913    1.06329
  1   290     -0.35808    0.95812


Fermi level: -0.36646

No gap

Forces in eV/Ang:
  0 Au    0.02601    0.00672   -0.00660
  1 Pd    0.00586    0.01021   -0.03261
  2 Pd    0.01961    0.00219    0.00004
  3 Pd    0.00466   -0.00239    0.04069
  4 Au    0.01117   -0.00221   -0.01620
  5 Pd    0.02446   -0.00295    0.01178
  6 Au    0.03026    0.00637    0.01973
  7 Au    0.00248   -0.01151    0.00537
  8 Pd   -0.02839    0.02006    0.00646
  9 Pd   -0.00712    0.00945    0.00361
 10 Pd   -0.00099    0.01266   -0.03901
 11 Pd   -0.02804    0.01373   -0.02889
 12 Pd   -0.00020   -0.00225    0.02597
 13 Pd    0.01861    0.00604   -0.02708
 14 Pd    0.02484   -0.02337    0.01346
 15 Pd    0.02358   -0.01152    0.00089
 16 Pd    0.01133    0.00334   -0.02051
 17 Pd    0.01281    0.00158   -0.00350
 18 Au   -0.01139   -0.00015   -0.00139
 19 Au   -0.02433    0.00293   -0.00196
 20 Pd   -0.02752    0.01924    0.00104
 21 Pd    0.00162    0.01541   -0.00335
 22 Pd    0.00048   -0.02178   -0.03183
 23 Pd    0.00174   -0.01357    0.01205
 24 Pd   -0.03250   -0.00834    0.01757
 25 Au   -0.01596   -0.00413    0.02870
 26 Pd   -0.00022   -0.02119   -0.00222
 27 Pd    0.02498    0.02603    0.00662
 28 Pd   -0.03124   -0.02799    0.02060
 29 Pd   -0.01514    0.01802   -0.02666
 30 Pd   -0.00840    0.02397   -0.00351
 31 Pd    0.02153   -0.01509    0.01826
 32 Pd    0.01848   -0.01653    0.01242
 33 Pd    0.02666   -0.00280   -0.01152
 34 Pd   -0.00705   -0.00629   -0.00319
 35 Pd   -0.02963    0.01519    0.00813
 36 Au   -0.02665   -0.00058   -0.02614
 37 Pd   -0.00518   -0.01551    0.02906
 38 Au   -0.01609   -0.00635    0.01018

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.372    15.372   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     66.714    66.714   1.4% ||
Hamiltonian:                                 9.973     0.084   0.0% |
 Atomic:                                     1.462     0.581   0.0% |
  XC Correction:                             0.881     0.881   0.0% |
 Calculate atomic Hamiltonians:              5.118     5.118   0.1% |
 Communicate:                                0.211     0.211   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.054     3.054   0.1% |
LCAO initialization:                        43.260     0.377   0.0% |
 LCAO eigensolver:                           3.965     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.321     0.321   0.0% |
  Orbital Layouts:                           0.224     0.224   0.0% |
  Potential matrix:                          3.353     3.353   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              37.906    37.906   0.8% |
 Set positions (LCAO WFS):                   1.011     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.495     0.495   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.332     0.332   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                4653.742   135.701   2.8% ||
 Davidson:                                3913.088   781.495  16.2% |-----|
  Apply H:                                 386.457   376.606   7.8% |--|
   HMM T:                                    9.851     9.851   0.2% |
  Subspace diag:                           666.113     0.038   0.0% |
   calc_h_matrix:                          487.812   104.429   2.2% ||
    Apply H:                               383.384   372.915   7.7% |--|
     HMM T:                                 10.469    10.469   0.2% |
   diagonalize:                             11.955    11.955   0.2% |
   rotate_psi:                             166.309   166.309   3.5% ||
  calc. matrices:                         1403.492   633.304  13.2% |----|
   Apply H:                                770.188   750.450  15.6% |-----|
    HMM T:                                  19.738    19.738   0.4% |
  diagonalize:                             335.971   335.971   7.0% |--|
  rotate_psi:                              339.560   339.560   7.1% |--|
 Density:                                  360.875     0.007   0.0% |
  Atomic density matrices:                   1.199     1.199   0.0% |
  Mix:                                     152.301   152.301   3.2% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          207.279   207.272   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              229.994     1.759   0.0% |
  Atomic:                                   33.351    12.823   0.3% |
   XC Correction:                           20.528    20.528   0.4% |
  Calculate atomic Hamiltonians:           117.092   117.092   2.4% ||
  Communicate:                               4.748     4.748   0.1% |
  Poisson:                                   0.859     0.859   0.0% |
  XC 3D grid:                               72.185    72.185   1.5% ||
 Orthonormalize:                            14.084     0.003   0.0% |
  calc_s_matrix:                             2.138     2.138   0.0% |
  inverse-cholesky:                          0.239     0.239   0.0% |
  projections:                               8.027     8.027   0.2% |
  rotate_psi_s:                              3.677     3.677   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      22.588    22.588   0.5% |
-------------------------------------------------------------------
Total:                                              4812.009 100.0%

Memory usage: 919.24 MiB
Date: Mon Mar 27 05:07:17 2023
