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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 04:23:37 2023
Arch:   x86_64
Pid:    97923
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: 175.40 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              
                          Au                   
                   Pd                          
             Au     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Au                                  
                          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 Au     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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 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 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 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 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 04:25:37  -147.169575
iter:   2 04:26:21  -136.390687  -1.24  -1.19
iter:   3 04:27:06  -130.474966  -1.62  -1.27
iter:   4 04:27:50  -149.137461  -0.77  -1.31
iter:   5 04:28:35  -119.459172  -1.11  -1.34
iter:   6 04:29:20  -115.545032  -1.82  -1.70
iter:   7 04:30:05  -115.251635  -2.04  -1.79
iter:   8 04:30:49  -113.186186  -2.18  -1.91
iter:   9 04:31:34  -113.112254  -2.69  -2.04
iter:  10 04:32:19  -113.105835c -2.99  -2.11
iter:  11 04:33:03  -112.953740c -2.70  -2.18
iter:  12 04:33:48  -112.614280  -3.01  -2.22
iter:  13 04:34:26  -112.617828  -3.05  -2.42
iter:  14 04:35:11  -112.548119c -4.11  -2.48
iter:  15 04:35:55  -112.527851c -3.77  -2.61
iter:  16 04:36:36  -112.520347c -3.82  -2.79
iter:  17 04:37:17  -112.523977c -4.50  -3.15
iter:  18 04:37:58  -112.517584c -4.88  -3.10
iter:  19 04:38:42  -112.518023c -5.03  -3.35
iter:  20 04:39:23  -112.517140c -5.13  -3.35
iter:  21 04:40:06  -112.516549c -5.77  -3.52
iter:  22 04:40:50  -112.516485c -6.07  -3.60
iter:  23 04:41:34  -112.516678c -6.00  -3.67
iter:  24 04:42:19  -112.516415c -6.02  -3.71
iter:  25 04:43:02  -112.516384c -6.27  -3.78
iter:  26 04:43:46  -112.516419c -6.62  -3.82
iter:  27 04:44:29  -112.516226c -6.65  -3.90
iter:  28 04:45:14  -112.516227c -6.54  -3.96
iter:  29 04:45:58  -112.516279c -6.92  -4.09c
iter:  30 04:46:43  -112.516237c -7.02  -4.16c
iter:  31 04:47:26  -112.516252c -7.37  -4.19c
iter:  32 04:48:11  -112.516316c -7.30  -4.22c
iter:  33 04:48:56  -112.516240c -7.47c -4.25c

Converged after 33 iterations.

Dipole moment: (-2.089290, -0.220078, -0.016512) |e|*Ang

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

Kinetic:       -191.064545
Potential:      +26.423323
External:        +0.000000
XC:             +55.741219
Entropy (-ST):   -2.124132
Local:           -2.554171
--------------------------
Free energy:   -113.578305
Extrapolated:  -112.516240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48833    1.50316
  0   288     -0.46818    1.42417
  0   289     -0.45045    1.34881
  0   290     -0.40612    1.14150

  1   287     -0.43455    1.27716
  1   288     -0.41055    1.16313
  1   289     -0.40202    1.12137
  1   290     -0.36527    0.93829


Fermi level: -0.37763

No gap

Forces in eV/Ang:
  0 Au    0.10399    0.02609    0.14196
  1 Pd    0.04037    0.09559    0.32466
  2 Pd   -0.00012    0.04553    0.06794
  3 Au    0.11226    0.23710   -0.67835
  4 Pd    0.01856   -0.08302   -0.13081
  5 Pd    0.11196    0.14622   -0.15437
  6 Pd   -0.24696    0.31317    0.06112
  7 Pd   -0.21095    0.13524    0.08408
  8 Pd    0.20641    0.23165    0.18537
  9 Au   -0.25613    0.01228    0.39242
 10 Pd    0.06148    0.05488   -0.07596
 11 Pd    0.21998   -0.05265    0.15238
 12 Pd   -0.13344    0.05878    0.06986
 13 Pd    0.12817   -0.08672   -0.10169
 14 Pd   -0.21083    0.05160   -0.09021
 15 Pd   -0.06372    0.29815   -0.26164
 16 Au    0.06385   -0.25114   -0.44574
 17 Pd    0.19276    0.07610   -0.28237
 18 Pd    0.48796    0.01077    0.05710
 19 Pd    0.05869   -0.08608    0.05122
 20 Pd   -0.03441   -0.17007   -0.06002
 21 Au   -0.47415    0.20540    0.45921
 22 Pd   -0.25645   -0.05063    0.06467
 23 Au    0.23915    0.21987    0.53890
 24 Pd   -0.02815   -0.02102    0.23719
 25 Pd   -0.11483   -0.17187   -0.08596
 26 Au    0.23052   -0.37723   -0.50115
 27 Pd   -0.07346   -0.19285   -0.07547
 28 Pd   -0.15048   -0.13903    0.10525
 29 Pd    0.05685   -0.27563    0.22692
 30 Pd    0.02147    0.00784    0.02215
 31 Pd   -0.06717   -0.05658    0.09786
 32 Pd   -0.02710    0.03741   -0.11529
 33 Pd   -0.14916   -0.16727   -0.08166
 34 Pd    0.12374   -0.24196   -0.22498
 35 Pd    0.11268    0.04718    0.08420
 36 Pd   -0.12072    0.20745   -0.13087
 37 Au   -0.02379   -0.02095    0.12173
 38 Au    0.05132   -0.07784   -0.04379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290048    0.002609   10.083210    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078519    2.207771   10.101480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587388    4.034608   10.895033    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803793    1.855553   10.820404    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281505    3.655384   11.694383    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496012    1.480097   11.692027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947202    3.328635   12.532802    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155970    1.112630   12.535097    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710625    2.954114   13.364451    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869538    0.733966   13.385157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388381    2.570069   14.157545    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609398    0.361104   14.180378    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061137    2.204090   14.991352    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292466   -0.008672   14.974196    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771485    1.837003   15.794570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581028    4.059870   15.777426    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491201    1.440360   16.578242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298924    3.671296   16.594579    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225861    1.100183   17.447751    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977767    3.288710   17.447163    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891710    0.715731   18.255265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.642568    2.951490   18.307188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561755    0.361305   19.086959    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406148    2.586567   19.134381    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866499    4.394322   10.092733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652663    6.577449   10.060418    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405284    6.190544   10.838124    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067136    5.842613   11.699917    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751682    5.481627   12.537214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490501    5.101599   13.368607    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179212    4.763576   14.167356    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657430    6.588978   14.994151    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866604    4.400165   14.972836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367317    6.211541   15.795424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086855    5.837703   16.600317    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777999    5.500248   17.450461    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472745    5.149907   18.248180    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.174686    4.760697   19.092664    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.977030    6.953220   19.076113    ( 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 04:50:09  -116.506996  -1.49
iter:   2 04:50:56  -122.289375  -1.74  -1.91
iter:   3 04:51:42  -113.654608  -2.17  -1.75
iter:   4 04:52:30  -113.508919  -2.80  -2.20
iter:   5 04:53:16  -112.885858  -3.07  -2.24
iter:   6 04:54:02  -112.784109  -3.32  -2.52
iter:   7 04:54:49  -112.755277c -3.39  -2.70
iter:   8 04:55:36  -112.744019c -3.77  -2.83
iter:   9 04:56:21  -112.738973c -4.50  -2.96
iter:  10 04:57:08  -112.733865c -4.62  -3.02
iter:  11 04:57:54  -112.733542c -4.65  -3.14
iter:  12 04:58:41  -112.735092c -4.83  -3.26
iter:  13 04:59:28  -112.733599c -5.28  -3.32
iter:  14 05:00:15  -112.733026c -5.28  -3.50
iter:  15 05:01:00  -112.732577c -5.28  -3.65
iter:  16 05:01:47  -112.732405c -5.67  -3.77
iter:  17 05:02:32  -112.732181c -6.24  -3.85
iter:  18 05:03:18  -112.732084c -6.35  -3.89
iter:  19 05:04:05  -112.731942c -6.38  -4.01c
iter:  20 05:04:50  -112.731916c -6.57  -4.12c
iter:  21 05:05:37  -112.731960c -6.87  -4.18c
iter:  22 05:06:23  -112.731973c -6.89  -4.25c
iter:  23 05:07:09  -112.731989c -7.04  -4.36c
iter:  24 05:07:55  -112.732032c -7.44c -4.42c

Converged after 24 iterations.

Dipole moment: (-2.813057, -0.774751, 0.050879) |e|*Ang

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

Kinetic:       -202.710757
Potential:      +36.588580
External:        +0.000000
XC:             +57.048931
Entropy (-ST):   -2.123720
Local:           -2.596926
--------------------------
Free energy:   -113.793892
Extrapolated:  -112.732032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49498    1.49124
  0   288     -0.47874    1.42723
  0   289     -0.46393    1.36482
  0   290     -0.41860    1.15456

  1   287     -0.44720    1.29022
  1   288     -0.42160    1.16914
  1   289     -0.41021    1.11335
  1   290     -0.37597    0.94267


Fermi level: -0.38744

No gap

Forces in eV/Ang:
  0 Au    0.07433    0.01441    0.09759
  1 Pd    0.03318    0.02974    0.24051
  2 Pd    0.01027    0.07282    0.07645
  3 Au    0.06020   -0.10284   -0.07863
  4 Pd   -0.05337   -0.02461   -0.09494
  5 Pd   -0.08906    0.01470   -0.07054
  6 Pd    0.00269   -0.04688    0.07546
  7 Pd   -0.05676    0.00374    0.07094
  8 Pd   -0.04503   -0.12525   -0.06684
  9 Au    0.11779   -0.02312   -0.24135
 10 Pd    0.04914    0.00444   -0.06254
 11 Pd   -0.06808   -0.09656   -0.24702
 12 Pd   -0.09168    0.04810    0.03561
 13 Pd    0.12922   -0.03730   -0.07756
 14 Pd    0.01705    0.09153    0.09080
 15 Pd   -0.06693   -0.07368    0.14109
 16 Au    0.01585    0.14215    0.26133
 17 Pd   -0.03318   -0.07510    0.05770
 18 Pd    0.04203    0.06177    0.10372
 19 Pd    0.00087    0.01848    0.04730
 20 Pd    0.05780   -0.05467   -0.02818
 21 Au    0.05490   -0.00398    0.15126
 22 Pd    0.00270    0.08854   -0.12984
 23 Au   -0.03866    0.01293    0.00673
 24 Pd   -0.02770    0.04078    0.11295
 25 Pd    0.07000    0.00113    0.11168
 26 Au   -0.03410    0.06909   -0.17044
 27 Pd   -0.10265   -0.00695   -0.07163
 28 Pd   -0.00959    0.00779    0.01321
 29 Pd    0.10694    0.06116   -0.11772
 30 Pd   -0.00947    0.03603   -0.05894
 31 Pd   -0.07277   -0.03711    0.03104
 32 Pd   -0.02090   -0.03556    0.00302
 33 Pd   -0.00444    0.00590   -0.02227
 34 Pd    0.08464   -0.02516   -0.00657
 35 Pd    0.00454   -0.01075    0.05280
 36 Pd   -0.02771   -0.06717   -0.09535
 37 Au   -0.01268    0.05415   -0.02413
 38 Au   -0.06454   -0.04254   -0.15736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299033    0.004450   10.095098    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082430    2.212257   10.130361    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588391    4.042482   10.903632    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811533    1.849406   10.801520    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276591    3.651608   11.682938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489149    1.483947   11.682580    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943390    3.329217   12.541191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146938    1.115227   12.543423    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709626    2.945685   13.360972    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876833    0.731907   13.368025    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394201    2.571409   14.150175    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606369    0.350790   14.158731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049969    2.209764   14.995988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307220   -0.013752   14.964932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769674    1.846807   15.801962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573430    4.057583   15.786909    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493805    1.450120   16.596447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298860    3.665206   16.595563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238023    1.106403   17.458838    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978820    3.289097   17.452635    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896795    0.707577   18.251518    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640114    2.954490   18.329560    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557787    0.369130   19.075326    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406312    2.591460   19.143932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863326    4.397964   10.107695    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657615    6.574723   10.069923    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405752    6.191077   10.813184    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055884    5.838751   11.691666    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748261    5.480095   12.540243    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501899    5.103033   13.360837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178640    4.767230   14.161956    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649204    6.584415   14.998802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864113    4.397304   14.971229    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364421    6.209358   15.791899    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097176    5.831249   16.595962    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780302    5.499975   17.457014    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468042    5.146760   18.236694    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.173054    4.765647   19.092312    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971564    6.947775   19.059999    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:09:06  -113.246987  -2.33
iter:   2 05:09:52  -114.887949  -2.44  -2.37
iter:   3 05:10:39  -113.085278  -2.79  -2.09
iter:   4 05:11:25  -112.804606  -3.59  -2.48
iter:   5 05:12:12  -112.801413c -4.00  -3.00
iter:   6 05:12:59  -112.792133c -4.42  -3.01
iter:   7 05:13:45  -112.788483c -4.49  -3.20
iter:   8 05:14:31  -112.788150c -4.92  -3.36
iter:   9 05:15:17  -112.788258c -5.29  -3.49
iter:  10 05:16:04  -112.788439c -5.50  -3.54
iter:  11 05:16:50  -112.787572c -5.53  -3.59
iter:  12 05:17:38  -112.787514c -5.82  -3.79
iter:  13 05:18:23  -112.787408c -6.10  -3.93
iter:  14 05:19:10  -112.787216c -6.08  -4.05c
iter:  15 05:19:57  -112.787225c -6.54  -4.20c
iter:  16 05:20:43  -112.787142c -6.61  -4.24c
iter:  17 05:21:29  -112.787236c -6.85  -4.31c
iter:  18 05:22:16  -112.787177c -7.06  -4.21c
iter:  19 05:23:03  -112.787203c -7.27  -4.39c
iter:  20 05:23:50  -112.787221c -7.41c -4.47c

Converged after 20 iterations.

Dipole moment: (-2.546133, -0.533099, 0.022930) |e|*Ang

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

Kinetic:       -204.024532
Potential:      +37.697091
External:        +0.000000
XC:             +57.142463
Entropy (-ST):   -2.116105
Local:           -2.544190
--------------------------
Free energy:   -113.845273
Extrapolated:  -112.787221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49432    1.47530
  0   288     -0.48064    1.42067
  0   289     -0.46746    1.36499
  0   290     -0.42250    1.15652

  1   287     -0.45170    1.29481
  1   288     -0.42290    1.15848
  1   289     -0.41418    1.11569
  1   290     -0.38155    0.95308


Fermi level: -0.39094

No gap

Forces in eV/Ang:
  0 Au    0.05641    0.01878    0.05661
  1 Pd    0.03420    0.00973    0.13771
  2 Pd   -0.01825    0.02487    0.03257
  3 Au    0.03900   -0.03525   -0.06131
  4 Pd   -0.04569    0.01374   -0.07253
  5 Pd   -0.04489    0.00409   -0.06698
  6 Pd    0.02865   -0.06024    0.07303
  7 Pd   -0.00682   -0.02499    0.06304
  8 Pd   -0.02176   -0.05590   -0.02018
  9 Au    0.03038    0.00961   -0.05274
 10 Pd   -0.06077   -0.01738    0.03013
 11 Pd    0.01189    0.02395   -0.01941
 12 Pd    0.03112   -0.02510    0.00765
 13 Pd   -0.04450    0.02923    0.02969
 14 Pd    0.01788   -0.01462    0.00648
 15 Pd   -0.02283   -0.07724    0.02338
 16 Au    0.01885    0.00636    0.01016
 17 Pd   -0.02660   -0.00962    0.04535
 18 Pd   -0.01122    0.03827    0.05145
 19 Pd    0.01558    0.02193    0.05723
 20 Pd    0.04056   -0.00487   -0.00632
 21 Au    0.02127    0.00351    0.11765
 22 Pd    0.00936    0.01602   -0.06743
 23 Au   -0.02339    0.02014    0.01550
 24 Pd   -0.00411    0.00403    0.06815
 25 Pd    0.03113    0.01028    0.05320
 26 Au   -0.00735    0.03173   -0.15994
 27 Pd   -0.06478   -0.00954   -0.04568
 28 Pd    0.02856    0.01065    0.02689
 29 Pd    0.00319    0.03830   -0.04338
 30 Pd   -0.00791    0.03592   -0.01432
 31 Pd    0.02137    0.01160   -0.05573
 32 Pd   -0.00051   -0.04921    0.01537
 33 Pd    0.04853    0.02973   -0.07603
 34 Pd    0.01364    0.02071   -0.05622
 35 Pd   -0.00791   -0.02821    0.03813
 36 Pd    0.02392   -0.04869   -0.02450
 37 Au   -0.04189    0.04220   -0.03315
 38 Au   -0.05557   -0.01080   -0.08695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312494    0.008363   10.110166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089734    2.216515   10.166820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586005    4.050093   10.912936    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821847    1.843399   10.778049    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267598    3.651383   11.665702    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480257    1.487505   11.666853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944019    3.322907   12.556586    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140171    1.113667   12.557450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707642    2.935467   13.357982    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882417    0.732612   13.355960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387865    2.569782   14.150996    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608820    0.349598   14.147776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048811    2.208842   14.999765    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307808   -0.012181   14.964648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769817    1.849209   15.805348    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566094    4.047289   15.792305    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498386    1.453102   16.601944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296410    3.661772   16.600516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245766    1.115067   17.472027    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982186    3.291894   17.464254    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904932    0.701844   18.248412    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638209    2.958108   18.361304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555292    0.374517   19.060500    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.404861    2.598580   19.155117    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861085    4.399966   10.126692    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663539    6.573641   10.081458    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.406829    6.192912   10.773451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040425    5.833942   11.680422    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749886    5.479868   12.546606    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507778    5.107152   13.352791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177361    4.774405   14.157624    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648383    6.583753   14.993058    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862729    4.388814   14.971905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369362    6.211548   15.777950    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104786    5.829564   16.583465    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781053    5.495920   17.466441    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468660    5.139711   18.226846    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.165686    4.774097   19.088110    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961097    6.943094   19.039293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:25:00  -113.191212  -2.34
iter:   2 05:25:46  -116.582654  -2.36  -2.42
iter:   3 05:26:34  -112.972162  -2.78  -1.96
iter:   4 05:27:20  -112.837404  -3.55  -2.66
iter:   5 05:28:06  -112.833165c -4.03  -3.06
iter:   6 05:28:52  -112.827458c -4.47  -3.07
iter:   7 05:29:40  -112.826235c -4.50  -3.23
iter:   8 05:30:26  -112.824760c -5.07  -3.34
iter:   9 05:31:13  -112.824720c -5.28  -3.50
iter:  10 05:31:58  -112.824728c -5.32  -3.58
iter:  11 05:32:44  -112.824034c -5.69  -3.68
iter:  12 05:33:27  -112.823940c -5.93  -3.81
iter:  13 05:34:09  -112.823727c -5.94  -3.91
iter:  14 05:34:50  -112.823701c -6.42  -4.09c
iter:  15 05:35:31  -112.823613c -6.49  -4.13c
iter:  16 05:36:13  -112.823645c -6.50  -4.27c
iter:  17 05:36:55  -112.823608c -6.90  -4.30c
iter:  18 05:37:36  -112.823675c -7.15  -4.37c
iter:  19 05:38:17  -112.823679c -7.30  -4.41c
iter:  20 05:38:58  -112.823694c -7.33  -4.56c
iter:  21 05:39:40  -112.823685c -7.76c -4.71c

Converged after 21 iterations.

Dipole moment: (-2.468451, -0.573456, 0.029477) |e|*Ang

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

Kinetic:       -204.162519
Potential:      +37.760270
External:        +0.000000
XC:             +57.161283
Entropy (-ST):   -2.105250
Local:           -2.530095
--------------------------
Free energy:   -113.876310
Extrapolated:  -112.823685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49558    1.45996
  0   288     -0.48347    1.41092
  0   289     -0.47215    1.36283
  0   290     -0.42859    1.16093

  1   287     -0.45835    1.30148
  1   288     -0.42496    1.14322
  1   289     -0.41920    1.11490
  1   290     -0.38822    0.96052


Fermi level: -0.39612

No gap

Forces in eV/Ang:
  0 Au    0.03107    0.01550    0.01027
  1 Pd    0.02871   -0.00763    0.03347
  2 Pd   -0.01923   -0.00215   -0.00639
  3 Au    0.00922    0.01441   -0.03222
  4 Pd   -0.03112    0.02379    0.00609
  5 Pd    0.01378   -0.00773   -0.02525
  6 Pd    0.01609   -0.00596    0.04166
  7 Pd   -0.02345   -0.01664    0.05948
  8 Pd   -0.00352    0.00422   -0.01815
  9 Au    0.03118   -0.00469    0.01462
 10 Pd   -0.03138    0.03085   -0.00017
 11 Pd    0.00016    0.03218   -0.02715
 12 Pd    0.01884   -0.01829    0.03271
 13 Pd   -0.04203    0.00584    0.03466
 14 Pd    0.02108   -0.03861    0.01606
 15 Pd    0.00003   -0.00840   -0.01086
 16 Au   -0.00690   -0.00322   -0.02100
 17 Pd    0.00800    0.02072   -0.00392
 18 Pd    0.00126    0.00939   -0.00365
 19 Pd    0.01925    0.01475    0.03682
 20 Pd    0.00649    0.00195   -0.01875
 21 Au    0.00311   -0.00073    0.03612
 22 Pd    0.00825   -0.01742   -0.02762
 23 Au   -0.02033   -0.00180    0.01179
 24 Pd    0.00942   -0.01170    0.03784
 25 Pd    0.00192    0.01150    0.00242
 26 Au    0.01754   -0.00089   -0.07306
 27 Pd   -0.01997   -0.01410    0.00570
 28 Pd   -0.01016    0.00693    0.04097
 29 Pd   -0.01668    0.01288   -0.02896
 30 Pd   -0.01630   -0.04047   -0.01754
 31 Pd    0.02467   -0.00747   -0.00256
 32 Pd    0.01770   -0.00715    0.02691
 33 Pd    0.01009   -0.01137   -0.04469
 34 Pd   -0.01770    0.00272   -0.03719
 35 Pd    0.01359   -0.01567   -0.02052
 36 Pd    0.01744   -0.00531   -0.01586
 37 Au   -0.03338    0.02236   -0.02902
 38 Au   -0.03543    0.01859   -0.00445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.322399    0.012021   10.118108    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096609    2.217535   10.187280    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582797    4.053373   10.916223    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827543    1.843024   10.762651    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259815    3.653912   11.659645    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478722    1.488270   11.657031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945436    3.320916   12.568356    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132979    1.111540   12.571445    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706696    2.932063   13.354156    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889447    0.731742   13.352106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382875    2.574131   14.149665    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609201    0.351860   14.137000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048887    2.207137   15.006466    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304925   -0.012022   14.967644    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772260    1.846239   15.809861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562610    4.043322   15.793641    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499189    1.454969   16.603280    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297164    3.662779   16.601069    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250996    1.119922   17.477199    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986131    3.294718   17.473753    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908951    0.698809   18.244086    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637042    2.959814   18.379825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554711    0.374870   19.050449    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401901    2.601441   19.162338    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861200    4.399483   10.140366    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666180    6.574255   10.086569    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410041    6.192862   10.746945    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031196    5.829635   11.676582    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747987    5.480324   12.554916    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509202    5.110000   13.345299    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174593    4.771182   14.152941    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650044    6.581544   14.992201    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864398    4.385040   14.975496    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371360    6.209840   15.767037    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106402    5.827941   16.573661    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783806    5.492602   17.467350    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470267    5.136757   18.219568    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.158584    4.780478   19.082915    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.952243    6.943381   19.030017    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:40:44  -112.859706  -2.73
iter:   2 05:41:25  -112.885903  -3.58  -3.00
iter:   3 05:42:04  -112.872103c -3.92  -2.83
iter:   4 05:42:42  -112.838320c -4.42  -2.91
iter:   5 05:43:16  -112.837089c -4.77  -3.32
iter:   6 05:43:58  -112.836680c -4.95  -3.41
iter:   7 05:44:44  -112.836554c -5.09  -3.52
iter:   8 05:45:31  -112.836360c -5.49  -3.66
iter:   9 05:46:17  -112.837815c -5.65  -3.77
iter:  10 05:47:05  -112.835912c -5.59  -3.57
iter:  11 05:47:51  -112.835804c -6.01  -3.96
iter:  12 05:48:38  -112.835833c -6.30  -4.09c
iter:  13 05:49:25  -112.835773c -6.62  -4.18c
iter:  14 05:50:11  -112.835796c -6.66  -4.27c
iter:  15 05:50:58  -112.835910c -6.64  -4.42c
iter:  16 05:51:43  -112.835776c -7.03  -4.24c
iter:  17 05:52:30  -112.835776c -7.38  -4.59c
iter:  18 05:53:17  -112.835782c -7.51c -4.72c

Converged after 18 iterations.

Dipole moment: (-2.437399, -0.835019, 0.061482) |e|*Ang

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

Kinetic:       -203.637236
Potential:      +37.274006
External:        +0.000000
XC:             +57.109440
Entropy (-ST):   -2.098765
Local:           -2.532609
--------------------------
Free energy:   -113.885164
Extrapolated:  -112.835782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49704    1.45534
  0   288     -0.48511    1.40681
  0   289     -0.47511    1.36424
  0   290     -0.43202    1.16481

  1   287     -0.46216    1.30682
  1   288     -0.42593    1.13505
  1   289     -0.42194    1.11542
  1   290     -0.39116    0.96202


Fermi level: -0.39876

No gap

Forces in eV/Ang:
  0 Au    0.00792    0.00922    0.01072
  1 Pd    0.00001   -0.00636    0.01043
  2 Pd   -0.00853   -0.00018   -0.02094
  3 Au    0.00975    0.00476    0.00350
  4 Pd   -0.00519    0.00097    0.01696
  5 Pd    0.02623   -0.00768   -0.01087
  6 Pd    0.00348   -0.00871    0.02455
  7 Pd    0.00105   -0.00285    0.03111
  8 Pd    0.00123    0.02393   -0.00923
  9 Au   -0.00260   -0.00175    0.01905
 10 Pd   -0.02465    0.02078    0.00797
 11 Pd    0.01563    0.01958   -0.00778
 12 Pd    0.02629   -0.02026    0.02670
 13 Pd   -0.04592   -0.00235    0.03408
 14 Pd    0.01590   -0.02179    0.00274
 15 Pd    0.01446   -0.00175   -0.02473
 16 Au   -0.00457    0.00008   -0.03345
 17 Pd    0.00830    0.00740   -0.00757
 18 Pd   -0.01628   -0.00448   -0.01006
 19 Pd    0.01125    0.01432    0.02104
 20 Pd   -0.00188    0.00537   -0.00946
 21 Au    0.00368   -0.00005   -0.00538
 22 Pd   -0.00223   -0.01859   -0.01349
 23 Au   -0.01348   -0.00155   -0.00927
 24 Pd    0.00822    0.00768    0.02505
 25 Pd    0.00019    0.00865    0.01071
 26 Au    0.01184   -0.00633   -0.03066
 27 Pd    0.01188   -0.00536    0.01486
 28 Pd   -0.01189    0.01509    0.02464
 29 Pd   -0.02784    0.00864   -0.02186
 30 Pd   -0.00541   -0.02922   -0.00720
 31 Pd    0.01425   -0.00210   -0.00127
 32 Pd    0.00815   -0.00855    0.02740
 33 Pd    0.01125   -0.01707   -0.03145
 34 Pd   -0.01927    0.00313   -0.01015
 35 Pd   -0.00524    0.00458   -0.02056
 36 Pd    0.00633    0.00457   -0.00743
 37 Au   -0.02006   -0.00034   -0.01912
 38 Au   -0.00824    0.01534    0.00718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.328027    0.014861   10.123914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099379    2.217448   10.199381    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580535    4.055457   10.915307    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831904    1.842462   10.756194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255744    3.654502   11.658510    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480972    1.487757   11.650871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946281    3.318425   12.577135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129959    1.110522   12.581777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706189    2.933062   13.350929    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892426    0.731035   13.351093    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377869    2.578563   14.149849    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611272    0.354442   14.129719    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051833    2.204034   15.013084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298516   -0.012676   14.972840    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775429    1.843123   15.812628    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562685    4.040819   15.791800    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499168    1.456932   16.601196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298314    3.663328   16.600729    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.251214    1.121746   17.478948    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989221    3.297992   17.480848    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910824    0.697775   18.240895    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637391    2.960591   18.387923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553935    0.373281   19.043426    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398682    2.602688   19.164066    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862071    4.400992   10.150455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667914    6.575590   10.091344    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.412653    6.192422   10.730401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028400    5.827106   11.676359    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745515    5.482716   12.561633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506810    5.112789   13.338340    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172808    4.766533   14.149672    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651887    6.580133   14.991834    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865831    4.381866   14.980696    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373766    6.206813   15.758056    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105273    5.827440   16.568367    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783987    5.492028   17.465567    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471380    5.135682   18.214752    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.152925    4.783273   19.078105    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947228    6.945076   19.025708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:54:27  -112.857412  -3.03
iter:   2 05:55:13  -112.944513  -3.69  -3.06
iter:   3 05:56:00  -112.856549c -4.01  -2.70
iter:   4 05:56:45  -112.841653c -4.69  -3.06
iter:   5 05:57:32  -112.840951c -5.10  -3.44
iter:   6 05:58:17  -112.840949c -5.31  -3.56
iter:   7 05:59:03  -112.840936c -5.48  -3.68
iter:   8 05:59:56  -112.840969c -5.74  -3.81
iter:   9 06:00:47  -112.841550c -5.71  -3.90
iter:  10 06:01:37  -112.840687c -5.99  -3.64
iter:  11 06:02:28  -112.840456c -6.38  -4.07c
iter:  12 06:03:18  -112.840412c -6.55  -4.18c
iter:  13 06:04:07  -112.840398c -6.77  -4.32c
iter:  14 06:04:57  -112.840425c -6.94  -4.46c
iter:  15 06:05:48  -112.840427c -7.06  -4.60c
iter:  16 06:06:38  -112.840471c -7.35  -4.54c
iter:  17 06:07:28  -112.840435c -7.58c -4.66c

Converged after 17 iterations.

Dipole moment: (-2.395042, -1.067601, 0.089999) |e|*Ang

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

Kinetic:       -203.172433
Potential:      +36.877170
External:        +0.000000
XC:             +57.032555
Entropy (-ST):   -2.094987
Local:           -2.530233
--------------------------
Free energy:   -113.887929
Extrapolated:  -112.840435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.49917    1.45588
  0   288     -0.48681    1.40559
  0   289     -0.47741    1.36555
  0   290     -0.43472    1.16822

  1   287     -0.46467    1.30915
  1   288     -0.42704    1.13072
  1   289     -0.42431    1.11728
  1   290     -0.39259    0.95924


Fermi level: -0.40075

No gap

Forces in eV/Ang:
  0 Au    0.00004   -0.00328   -0.00107
  1 Pd   -0.00018   -0.00219   -0.00954
  2 Pd    0.00448   -0.00188   -0.02737
  3 Au   -0.00152    0.00477    0.01632
  4 Pd    0.01026   -0.00017    0.01644
  5 Pd    0.01513   -0.00062    0.00606
  6 Pd    0.00050   -0.00467   -0.00062
  7 Pd    0.00919    0.00730    0.01552
  8 Pd   -0.00375    0.01843   -0.00380
  9 Au   -0.00367    0.00583    0.01853
 10 Pd    0.00625    0.00345    0.00197
 11 Pd    0.00364    0.00093   -0.00060
 12 Pd    0.00650   -0.01563    0.01770
 13 Pd   -0.01193   -0.00431    0.01398
 14 Pd    0.00784   -0.00581   -0.01100
 15 Pd    0.01163    0.01414   -0.01527
 16 Au   -0.00797   -0.00116   -0.01713
 17 Pd    0.00880   -0.00777   -0.01037
 18 Pd   -0.01228   -0.00592   -0.01028
 19 Pd    0.00088   -0.00231    0.00949
 20 Pd   -0.00990    0.00648   -0.00346
 21 Au    0.00022    0.00464   -0.02897
 22 Pd   -0.00716   -0.00914   -0.00499
 23 Au   -0.00593   -0.00306   -0.01433
 24 Pd    0.00476   -0.00128    0.00404
 25 Pd   -0.00245    0.00892    0.00247
 26 Au    0.01546   -0.01236    0.00205
 27 Pd    0.01485   -0.00222    0.01800
 28 Pd   -0.01431    0.00980    0.01322
 29 Pd   -0.01134    0.00993   -0.01524
 30 Pd   -0.00063   -0.01408    0.00233
 31 Pd   -0.00371    0.00164    0.00545
 32 Pd   -0.00142   -0.00186    0.01526
 33 Pd    0.00349   -0.00803   -0.01199
 34 Pd   -0.01594    0.00042    0.01554
 35 Pd   -0.00339    0.01090   -0.01108
 36 Pd   -0.01374    0.01084   -0.00641
 37 Au   -0.00040   -0.01071    0.00098
 38 Au    0.00480    0.00673    0.01435

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.212    21.212   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.325    97.325   1.6% ||
Hamiltonian:                                14.773     0.082   0.0% |
 Atomic:                                     3.140     2.108   0.0% |
  XC Correction:                             1.032     1.032   0.0% |
 Calculate atomic Hamiltonians:              7.579     7.579   0.1% |
 Communicate:                                0.166     0.166   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.747     3.747   0.1% |
LCAO initialization:                        63.969     0.394   0.0% |
 LCAO eigensolver:                           4.482     0.003   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.239     0.239   0.0% |
  Orbital Layouts:                           0.342     0.342   0.0% |
  Potential matrix:                          3.805     3.805   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              57.928    57.928   0.9% |
 Set positions (LCAO WFS):                   1.164     0.269   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.603     0.603   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.087     0.087   0.0% |
SCF-cycle:                                6018.108   243.983   3.9% |-|
 Davidson:                                4994.909  1007.716  16.1% |-----|
  Apply H:                                 521.687   508.228   8.1% |--|
   HMM T:                                   13.460    13.460   0.2% |
  Subspace diag:                           866.109     0.049   0.0% |
   calc_h_matrix:                          637.278   123.025   2.0% ||
    Apply H:                               514.253   500.605   8.0% |--|
     HMM T:                                 13.648    13.648   0.2% |
   diagonalize:                             14.418    14.418   0.2% |
   rotate_psi:                             214.364   214.364   3.4% ||
  calc. matrices:                         1791.288   751.350  12.0% |----|
   Apply H:                               1039.937  1013.266  16.2% |-----|
    HMM T:                                  26.671    26.671   0.4% |
  diagonalize:                             426.161   426.161   6.8% |--|
  rotate_psi:                              381.948   381.948   6.1% |-|
 Density:                                  477.280     0.010   0.0% |
  Atomic density matrices:                   1.560     1.560   0.0% |
  Mix:                                     205.432   205.432   3.3% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          270.168   270.159   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              283.167     1.862   0.0% |
  Atomic:                                   37.484    15.073   0.2% |
   XC Correction:                           22.412    22.412   0.4% |
  Calculate atomic Hamiltonians:           160.508   160.508   2.6% ||
  Communicate:                               2.709     2.709   0.0% |
  Poisson:                                   1.086     1.086   0.0% |
  XC 3D grid:                               79.517    79.517   1.3% ||
 Orthonormalize:                            18.770     0.003   0.0% |
  calc_s_matrix:                             2.602     2.602   0.0% |
  inverse-cholesky:                          0.264     0.264   0.0% |
  projections:                              11.023    11.023   0.2% |
  rotate_psi_s:                              4.877     4.877   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.567    32.567   0.5% |
-------------------------------------------------------------------
Total:                                              6248.694 100.0%

Memory usage: 929.51 MiB
Date: Mon Mar 27 06:07:46 2023
