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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 05:07:46 2023
Arch:   x86_64
Pid:    72904
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.01 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:09:56  -145.489383
iter:   2 05:10:41  -139.092808  -1.26  -1.20
iter:   3 05:11:28  -140.978583  -1.61  -1.25
iter:   4 05:12:17  -135.081918  -1.40  -1.24
iter:   5 05:13:01  -124.925028  -0.77  -1.29
iter:   6 05:13:56  -120.879384  -1.20  -1.55
iter:   7 05:14:46  -115.275457  -1.92  -1.77
iter:   8 05:15:34  -113.098114  -1.97  -1.83
iter:   9 05:16:22  -112.669135  -2.24  -1.93
iter:  10 05:17:10  -112.764353  -2.45  -2.06
iter:  11 05:18:07  -112.594044c -3.07  -2.13
iter:  12 05:18:58  -112.488865c -2.80  -2.16
iter:  13 05:19:46  -112.165444  -3.05  -2.21
iter:  14 05:20:35  -112.026406  -3.10  -2.36
iter:  15 05:21:27  -112.007656c -3.34  -2.52
iter:  16 05:22:14  -112.022448c -3.66  -2.71
iter:  17 05:23:05  -112.003939c -4.08  -2.64
iter:  18 05:23:54  -111.953866c -3.93  -2.76
iter:  19 05:24:43  -111.949015c -3.96  -3.01
iter:  20 05:25:30  -111.947699c -4.70  -3.09
iter:  21 05:26:16  -111.947942c -4.99  -3.17
iter:  22 05:27:00  -111.949161c -4.88  -3.19
iter:  23 05:27:46  -111.952141c -4.96  -3.30
iter:  24 05:28:32  -111.946066c -5.27  -3.09
iter:  25 05:29:21  -111.945418c -5.46  -3.50
iter:  26 05:30:08  -111.945265c -6.03  -3.76
iter:  27 05:30:56  -111.945399c -5.83  -3.83
iter:  28 05:31:42  -111.945493c -6.08  -3.92
iter:  29 05:32:31  -111.946236c -6.58  -3.98
iter:  30 05:33:18  -111.945079c -6.37  -3.95
iter:  31 05:34:03  -111.945739c -6.68  -3.93
iter:  32 05:34:53  -111.945627c -6.95  -4.20c
iter:  33 05:35:40  -111.945676c -7.23  -4.29c
iter:  34 05:36:26  -111.945602c -7.14  -4.42c
iter:  35 05:37:14  -111.945630c -7.41c -4.57c

Converged after 35 iterations.

Dipole moment: (3.067478, 0.624397, -0.147828) |e|*Ang

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

Kinetic:       -189.817795
Potential:      +27.954467
External:        +0.000000
XC:             +53.517692
Entropy (-ST):   -2.095426
Local:           -2.552280
--------------------------
Free energy:   -112.993343
Extrapolated:  -111.945630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42348    1.50625
  0   288     -0.38807    1.36329
  0   289     -0.36112    1.24106
  0   290     -0.33931    1.13603

  1   287     -0.39465    1.39146
  1   288     -0.37309    1.29656
  1   289     -0.35719    1.22245
  1   290     -0.31896    1.03508


Fermi level: -0.31194

No gap

Forces in eV/Ang:
  0 Pd    0.14062    0.06903    0.13700
  1 Pd    0.10983    0.07421    0.22919
  2 Pd    0.15862    0.01504    0.11710
  3 Pd    0.01918    0.05157    0.04874
  4 Pd   -0.13732    0.18482   -0.20387
  5 Au   -0.35212    0.25538   -0.74347
  6 Pd   -0.04240   -0.10889   -0.00539
  7 Au    0.09265    0.36575    0.06618
  8 Pd    0.04811   -0.05284    0.07710
  9 Pd    0.28122    0.09091    0.10703
 10 Pd   -0.03887    0.19840    0.35398
 11 Pd   -0.17279   -0.02061    0.30406
 12 Pd   -0.14732    0.04796    0.08521
 13 Pd   -0.22130    0.17932    0.23367
 14 Pd    0.11764   -0.01051    0.06098
 15 Pd    0.18153   -0.14935    0.05308
 16 Pd   -0.06194   -0.07843   -0.27446
 17 Pd    0.10550    0.04853   -0.09172
 18 Pd    0.20132    0.16499    0.12938
 19 Pd    0.01989   -0.04447    0.32901
 20 Pd    0.16644    0.04290    0.06793
 21 Pd   -0.16842   -0.04244   -0.13684
 22 Pd   -0.24309   -0.07004   -0.13759
 23 Au    0.05129    0.26164    0.22193
 24 Au   -0.05358   -0.37269   -0.41316
 25 Au    0.39498   -0.07052   -0.51611
 26 Pd   -0.16455   -0.08408    0.03850
 27 Au   -0.47142   -0.41402   -0.25588
 28 Pd    0.21394   -0.18846    0.21121
 29 Pd    0.14961   -0.08630   -0.05991
 30 Pd   -0.19513    0.04178    0.16058
 31 Au    0.14751    0.18599    0.01431
 32 Au   -0.15293   -0.19432   -0.02162
 33 Pd    0.14635   -0.01565    0.00582
 34 Pd   -0.12468   -0.09190   -0.00230
 35 Pd    0.12374   -0.05886    0.45695
 36 Pd   -0.02374    0.04002   -0.14003
 37 Pd   -0.05801    0.00023   -0.37048
 38 Au   -0.03689   -0.16167   -0.11549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293711    0.006903   10.082713    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085465    2.205633   10.091933    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603262    4.031559   10.899949    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794486    1.837001   10.893114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265917    3.682168   11.687077    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449604    1.491013   11.633118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967657    3.286429   12.526151    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186330    1.135681   12.533307    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694795    2.925665   13.353625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923274    0.741828   13.356618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378345    2.584421   14.200538    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570121    0.364308   14.195546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059750    2.203008   14.992887    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257518    0.017932   15.007732    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804332    1.830792   15.809688    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605553    4.015120   15.808899    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478623    1.457631   16.595370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290199    3.668540   16.613644    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197198    1.115605   17.454980    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973887    3.292871   17.474942    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911795    0.737027   18.268059    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673141    2.926705   18.247583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563091    0.359365   19.066733    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387361    2.590744   19.102684    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863956    4.359155   10.027698    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703645    6.587584   10.017403    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365778    6.219859   10.892089    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027340    5.820496   11.681877    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788125    5.476684   12.547811    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499778    5.120532   13.339924    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157552    4.766971   14.181198    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.678898    6.613235   14.985797    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854021    4.376992   14.982203    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396867    6.226703   15.804173    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.062013    5.852708   16.622586    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779104    5.489644   17.487736    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482442    5.133164   18.247263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171264    4.762816   19.043444    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968209    6.944838   19.068943    ( 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 05:38:27  -118.313339  -1.49
iter:   2 05:39:14  -147.158767  -1.27  -1.83
iter:   3 05:39:58  -115.595847  -1.96  -1.46
iter:   4 05:40:48  -112.500257  -2.31  -2.00
iter:   5 05:41:34  -112.307455  -3.01  -2.42
iter:   6 05:42:19  -112.285536c -3.24  -2.56
iter:   7 05:43:05  -112.325618c -3.53  -2.63
iter:   8 05:43:51  -112.214166c -3.74  -2.56
iter:   9 05:44:37  -112.198458c -4.05  -2.87
iter:  10 05:45:22  -112.199034c -4.64  -3.04
iter:  11 05:46:06  -112.193229c -4.81  -3.08
iter:  12 05:46:58  -112.193732c -4.71  -3.19
iter:  13 05:47:43  -112.193164c -4.94  -3.35
iter:  14 05:48:27  -112.195364c -5.14  -3.41
iter:  15 05:49:14  -112.192994c -5.54  -3.52
iter:  16 05:50:00  -112.193275c -5.27  -3.50
iter:  17 05:50:45  -112.192727c -5.70  -3.80
iter:  18 05:51:27  -112.193319c -5.83  -3.87
iter:  19 05:52:07  -112.192670c -6.33  -3.87
iter:  20 05:52:45  -112.192863c -6.44  -4.03c
iter:  21 05:53:24  -112.192338c -6.38  -4.05c
iter:  22 05:54:02  -112.192546c -6.91  -4.25c
iter:  23 05:54:43  -112.192348c -7.05  -4.26c
iter:  24 05:55:22  -112.192446c -7.27  -4.40c
iter:  25 05:56:00  -112.192436c -7.01  -4.47c
iter:  26 05:56:38  -112.192544c -7.36  -4.61c
iter:  27 05:57:17  -112.192489c -7.81c -4.64c

Converged after 27 iterations.

Dipole moment: (1.141667, 0.236886, -0.089490) |e|*Ang

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

Kinetic:       -195.717793
Potential:      +32.679178
External:        +0.000000
XC:             +54.479400
Entropy (-ST):   -2.089197
Local:           -2.588675
--------------------------
Free energy:   -113.237087
Extrapolated:  -112.192489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43332    1.49061
  0   288     -0.39901    1.34987
  0   289     -0.37058    1.21949
  0   290     -0.35488    1.14365

  1   287     -0.40367    1.37013
  1   288     -0.39532    1.33358
  1   289     -0.36824    1.20832
  1   290     -0.32554    0.99795


Fermi level: -0.32595

No gap

Forces in eV/Ang:
  0 Pd    0.18556    0.02970    0.21692
  1 Pd    0.03793   -0.00558    0.09237
  2 Pd   -0.04991    0.11803   -0.02795
  3 Pd   -0.03339    0.02512   -0.00422
  4 Pd   -0.14966   -0.06558   -0.10441
  5 Au    0.03467   -0.08203   -0.25317
  6 Pd    0.03077    0.07875    0.02005
  7 Au   -0.19074   -0.17984    0.07327
  8 Pd    0.08973   -0.03763    0.07041
  9 Pd    0.02475   -0.00123   -0.01413
 10 Pd   -0.05592   -0.01654   -0.08500
 11 Pd    0.05760    0.02271   -0.10983
 12 Pd   -0.02323    0.00008    0.09283
 13 Pd   -0.03780   -0.03824   -0.05384
 14 Pd   -0.01318    0.05706    0.07063
 15 Pd   -0.03686    0.07565    0.02361
 16 Pd    0.05783    0.01838    0.12311
 17 Pd    0.03567   -0.05614    0.05561
 18 Pd    0.06793    0.05000    0.15697
 19 Pd    0.05553   -0.00830    0.19349
 20 Pd    0.05753   -0.00272    0.06380
 21 Pd   -0.00341   -0.03979   -0.04092
 22 Pd   -0.04369    0.06737   -0.08070
 23 Au   -0.05782    0.02653    0.03819
 24 Au    0.09345   -0.01636   -0.17649
 25 Au    0.04626   -0.11072   -0.17855
 26 Pd   -0.08032    0.04699   -0.00620
 27 Au    0.01625    0.10235   -0.12834
 28 Pd   -0.05289    0.06820   -0.09836
 29 Pd    0.02086   -0.03049    0.04893
 30 Pd   -0.01841    0.02056   -0.01021
 31 Au   -0.02887   -0.07889    0.10919
 32 Au    0.01139    0.04827    0.13568
 33 Pd   -0.01637   -0.03947    0.01923
 34 Pd    0.09382    0.00023   -0.02243
 35 Pd    0.07066   -0.03188    0.13102
 36 Pd   -0.04060    0.00343   -0.08044
 37 Pd   -0.05023    0.01989   -0.19774
 38 Au   -0.10329   -0.04185   -0.11197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317577    0.011708   10.110034    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092060    2.206576   10.107183    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601001    4.045165   10.899282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791133    1.840920   10.893671    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246162    3.678698   11.671008    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446053    1.487184   11.588877    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970224    3.292989   12.528295    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166819    1.123178   12.542957    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705915    2.920310   13.363184    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932013    0.743614   13.357293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371227    2.586760   14.198463    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572947    0.366428   14.189619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054015    2.204032   15.005141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248579    0.017423   15.006618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805339    1.836993   15.818930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605247    4.020475   15.812680    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483821    1.458040   16.603419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296447    3.663247   16.617963    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209107    1.124726   17.475389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980560    3.290995   17.503690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921795    0.737629   18.276680    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669192    2.921328   18.240080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553026    0.365466   19.054735    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381937    2.599270   19.111682    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873342    4.349423    9.999084    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717215    6.573627    9.986376    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353252    6.223369   10.892206    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.019190    5.823254   11.662012    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.786700    5.480373   12.541209    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505293    5.115273   13.344165    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151348    4.770170   14.183448    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.678771    6.608290   14.998392    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852066    4.378312   14.997020    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398122    6.221928   15.806461    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069936    5.850789   16.620012    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789678    5.484809   17.512159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477369    5.134397   18.235244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164382    4.765059   19.013340    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955799    6.936704   19.053893    ( 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 05:58:09  -114.815288  -2.08
iter:   2 05:58:48  -132.109735  -1.56  -2.01
iter:   3 05:59:27  -113.977439  -2.12  -1.61
iter:   4 06:00:05  -112.389783  -2.67  -2.20
iter:   5 06:00:42  -112.297003  -3.38  -2.72
iter:   6 06:01:20  -112.288727c -3.61  -2.87
iter:   7 06:01:59  -112.278759c -4.42  -3.00
iter:   8 06:02:37  -112.269284c -4.48  -3.04
iter:   9 06:03:16  -112.266752c -4.64  -3.24
iter:  10 06:03:55  -112.265461c -5.23  -3.41
iter:  11 06:04:34  -112.265165c -5.22  -3.51
iter:  12 06:05:13  -112.269555c -5.37  -3.56
iter:  13 06:05:53  -112.264866c -5.46  -3.46
iter:  14 06:06:34  -112.265172c -6.04  -3.61
iter:  15 06:07:14  -112.265104c -5.92  -3.79
iter:  16 06:07:54  -112.265172c -6.04  -4.01c
iter:  17 06:08:33  -112.265229c -6.56  -4.13c
iter:  18 06:09:14  -112.264843c -6.52  -4.17c
iter:  19 06:09:54  -112.264925c -7.03  -4.31c
iter:  20 06:10:32  -112.264713c -7.02  -4.37c
iter:  21 06:11:13  -112.264889c -7.22  -4.39c
iter:  22 06:11:53  -112.264912c -7.42c -4.70c

Converged after 22 iterations.

Dipole moment: (0.810128, 0.433600, -0.104764) |e|*Ang

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

Kinetic:       -197.228978
Potential:      +33.831989
External:        +0.000000
XC:             +54.735937
Entropy (-ST):   -2.080857
Local:           -2.563431
--------------------------
Free energy:   -113.305340
Extrapolated:  -112.264912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44222    1.49233
  0   288     -0.40570    1.34215
  0   289     -0.37740    1.21178
  0   290     -0.36758    1.16442

  1   287     -0.41116    1.36605
  1   288     -0.40513    1.33963
  1   289     -0.37435    1.19716
  1   290     -0.33134    0.98473


Fermi level: -0.33439

No gap

Forces in eV/Ang:
  0 Pd    0.16280   -0.00766    0.04648
  1 Pd    0.02735   -0.00993    0.10801
  2 Pd   -0.08659    0.02971   -0.00811
  3 Pd   -0.03598    0.02597    0.02014
  4 Pd   -0.01445   -0.05611   -0.02666
  5 Au   -0.02355   -0.02577   -0.12671
  6 Pd   -0.02895    0.05051    0.03580
  7 Au    0.01447   -0.03025    0.09064
  8 Pd    0.02376    0.01491   -0.00102
  9 Pd   -0.09991   -0.00455    0.00448
 10 Pd   -0.01166   -0.03929   -0.07155
 11 Pd    0.05039    0.01614   -0.08010
 12 Pd    0.01969   -0.03220    0.02731
 13 Pd    0.02438   -0.04700   -0.00704
 14 Pd   -0.02903   -0.01983    0.01025
 15 Pd   -0.01779    0.02123    0.00061
 16 Pd    0.06223    0.01977    0.06203
 17 Pd   -0.00500   -0.06140   -0.00669
 18 Pd    0.03649   -0.00011    0.08740
 19 Pd    0.04098    0.00695    0.10684
 20 Pd   -0.01372   -0.01032    0.04634
 21 Pd    0.04808   -0.00447    0.03057
 22 Pd    0.02395    0.04982   -0.02751
 23 Au   -0.06236   -0.00639    0.02589
 24 Au    0.06119    0.01714   -0.06429
 25 Au   -0.00417   -0.00521   -0.06337
 26 Pd   -0.01166    0.04688    0.00055
 27 Au   -0.00641   -0.04546   -0.03221
 28 Pd   -0.04601    0.04026   -0.05351
 29 Pd   -0.03933    0.03360    0.03511
 30 Pd    0.03848   -0.01579   -0.08015
 31 Au   -0.05329   -0.02081    0.03217
 32 Au    0.02165    0.02896    0.05163
 33 Pd    0.01029    0.00366   -0.03477
 34 Pd    0.07855    0.02131   -0.06810
 35 Pd    0.01286    0.00190    0.06448
 36 Pd   -0.00673   -0.01645   -0.01089
 37 Pd   -0.06457    0.02406   -0.06499
 38 Au   -0.09520    0.00914   -0.03501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352986    0.012994   10.128387    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099931    2.206232   10.132093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588557    4.054698   10.899178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784571    1.846955   10.897597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235434    3.670920   11.658849    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.436941    1.484872   11.544885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966074    3.301865   12.534575    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163444    1.118483   12.561271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714051    2.920162   13.367249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922750    0.744602   13.359503    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366478    2.583785   14.190767    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579750    0.369442   14.178658    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053358    2.199919   15.014669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246666    0.012028   15.007916    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802546    1.835907   15.824456    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604521    4.023868   15.814715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494620    1.460340   16.612637    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299083    3.652385   16.617316    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221337    1.129829   17.497669    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989518    3.290904   17.534275    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925089    0.736733   18.287723    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673344    2.918263   18.240639    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550397    0.374539   19.044640    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370913    2.604337   19.121491    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.885525    4.344297    9.974202    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.725962    6.567145    9.959576    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345135    6.230919   10.892792    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009747    5.812154   11.647052    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781557    5.485702   12.533070    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502828    5.117685   13.350413    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152899    4.769302   14.173596    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.672145    6.605542   15.007951    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852954    4.380983   15.009965    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401912    6.220664   15.801878    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083482    5.852365   16.608436    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796822    5.482733   17.536145    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474279    5.132725   18.227714    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151205    4.769604   18.988344    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.936169    6.933394   19.041833    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:12:52  -113.431733  -2.18
iter:   2 06:13:34  -120.780634  -1.95  -2.18
iter:   3 06:14:15  -112.922375  -2.37  -1.80
iter:   4 06:14:57  -112.347015  -3.07  -2.36
iter:   5 06:15:36  -112.318277  -3.68  -2.91
iter:   6 06:16:18  -112.310225c -4.16  -3.02
iter:   7 06:17:01  -112.305527c -4.69  -3.15
iter:   8 06:17:40  -112.303793c -4.55  -3.25
iter:   9 06:18:23  -112.302271c -5.05  -3.40
iter:  10 06:19:03  -112.305858c -5.28  -3.51
iter:  11 06:19:46  -112.301714c -5.36  -3.49
iter:  12 06:20:27  -112.301953c -5.79  -3.67
iter:  13 06:21:08  -112.301990c -5.87  -3.81
iter:  14 06:21:51  -112.302156c -6.16  -3.87
iter:  15 06:22:30  -112.302018c -6.40  -4.08c
iter:  16 06:23:13  -112.302118c -6.34  -4.11c
iter:  17 06:23:55  -112.301832c -6.72  -4.34c
iter:  18 06:24:37  -112.302113c -7.05  -4.33c
iter:  19 06:25:19  -112.301999c -7.33  -4.40c
iter:  20 06:26:01  -112.302031c -7.32  -4.53c
iter:  21 06:26:43  -112.302003c -7.34  -4.71c
iter:  22 06:27:25  -112.302038c -7.79c -4.78c

Converged after 22 iterations.

Dipole moment: (0.851094, 0.765242, -0.136257) |e|*Ang

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

Kinetic:       -198.058611
Potential:      +34.430390
External:        +0.000000
XC:             +54.915513
Entropy (-ST):   -2.071848
Local:           -2.553406
--------------------------
Free energy:   -113.337962
Extrapolated:  -112.302038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45118    1.48715
  0   288     -0.41517    1.33839
  0   289     -0.38622    1.20459
  0   290     -0.38161    1.18241

  1   287     -0.42131    1.36528
  1   288     -0.41316    1.32946
  1   289     -0.38297    1.18899
  1   290     -0.33877    0.97031


Fermi level: -0.34471

No gap

Forces in eV/Ang:
  0 Pd    0.05141   -0.00394   -0.02406
  1 Pd    0.01195    0.01768    0.04109
  2 Pd   -0.02701   -0.00977    0.00393
  3 Pd   -0.03064    0.01018    0.03143
  4 Pd   -0.03104   -0.04000    0.00831
  5 Au    0.04157   -0.03177   -0.02757
  6 Pd    0.01533    0.02794    0.04284
  7 Au   -0.00974    0.00537    0.02423
  8 Pd   -0.04025    0.01646   -0.02446
  9 Pd   -0.05055   -0.00126    0.00800
 10 Pd    0.00536   -0.02334   -0.04429
 11 Pd    0.01382    0.02084   -0.04396
 12 Pd    0.03388    0.01041    0.04588
 13 Pd    0.02735   -0.01744   -0.00768
 14 Pd    0.00186   -0.03773   -0.00787
 15 Pd   -0.00564   -0.02385   -0.01012
 16 Pd    0.02694    0.00809   -0.02917
 17 Pd    0.00331   -0.01195   -0.05467
 18 Pd    0.01133    0.00026    0.02862
 19 Pd    0.01751    0.02148    0.01727
 20 Pd   -0.01979   -0.01613    0.01953
 21 Pd    0.03105    0.01509    0.03829
 22 Pd    0.01331   -0.00566   -0.00413
 23 Au   -0.01826    0.00028    0.02246
 24 Au    0.00360    0.01489    0.00242
 25 Au    0.03532    0.03095    0.01227
 26 Pd    0.00226    0.01339    0.00970
 27 Au    0.02180   -0.00089   -0.03817
 28 Pd   -0.04584   -0.00397   -0.01411
 29 Pd   -0.03250    0.04402   -0.00839
 30 Pd    0.01213   -0.03600   -0.03961
 31 Au   -0.02288   -0.00580    0.02347
 32 Au    0.03657   -0.04534    0.00384
 33 Pd    0.02963    0.01512   -0.03496
 34 Pd    0.00043   -0.01203   -0.04447
 35 Pd   -0.02267    0.01143    0.01780
 36 Pd    0.02344    0.00350    0.01274
 37 Pd   -0.05753    0.01964    0.01052
 38 Au   -0.05668    0.02263    0.03899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370224    0.013379   10.132333    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104102    2.208706   10.144932    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582323    4.056948   10.899805    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778794    1.850113   10.902726    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226710    3.663922   11.655248    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.439423    1.480238   11.525727    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967373    3.307972   12.541791    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159552    1.117492   12.569585    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711790    2.921641   13.366058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915482    0.744997   13.361295    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365333    2.580656   14.183663    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583049    0.373023   14.170394    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056810    2.200576   15.024207    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248522    0.008816   15.007481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802488    1.831343   15.825702    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603905    4.021779   15.814318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500958    1.461813   16.611189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300930    3.647969   16.610286    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227095    1.132218   17.508658    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994510    3.293433   17.546810    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924543    0.734556   18.293722    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677626    2.918939   18.244771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550098    0.376297   19.040397    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365624    2.606826   19.127912    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889552    4.343468    9.965370    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.734617    6.568213    9.951187    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342062    6.234550   10.894273    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008873    5.809175   11.636247    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774634    5.486405   12.529113    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498855    5.123296   13.351017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153846    4.764791   14.166750    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667933    6.603986   15.014465    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.857482    4.375414   15.014812    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407019    6.221848   15.796532    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087114    5.850771   16.599788    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796727    5.483173   17.547075    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476110    5.133016   18.226242    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139945    4.773413   18.980470    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923068    6.934512   19.042542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:28:29  -112.391140  -2.77
iter:   2 06:29:20  -112.721618  -3.14  -2.73
iter:   3 06:30:01  -112.417445  -3.45  -2.45
iter:   4 06:30:44  -112.317469  -4.14  -2.67
iter:   5 06:31:27  -112.313943c -4.67  -3.35
iter:   6 06:32:10  -112.313640c -5.05  -3.39
iter:   7 06:32:54  -112.312319c -5.00  -3.54
iter:   8 06:33:46  -112.312450c -5.52  -3.69
iter:   9 06:34:29  -112.312297c -5.62  -3.83
iter:  10 06:35:11  -112.313311c -5.85  -3.96
iter:  11 06:35:53  -112.312171c -6.25  -3.95
iter:  12 06:36:35  -112.312577c -6.51  -4.06c
iter:  13 06:37:18  -112.312414c -6.48  -4.21c
iter:  14 06:38:00  -112.312446c -6.77  -4.43c
iter:  15 06:38:42  -112.312422c -7.16  -4.55c
iter:  16 06:39:25  -112.312396c -7.29  -4.60c
iter:  17 06:40:07  -112.312530c -7.54c -4.69c

Converged after 17 iterations.

Dipole moment: (0.931878, 0.849057, -0.145219) |e|*Ang

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

Kinetic:       -198.473887
Potential:      +34.736123
External:        +0.000000
XC:             +55.004365
Entropy (-ST):   -2.067684
Local:           -2.545289
--------------------------
Free energy:   -113.346372
Extrapolated:  -112.312530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45544    1.48531
  0   288     -0.41968    1.33736
  0   289     -0.39157    1.20754
  0   290     -0.38771    1.18896

  1   287     -0.42609    1.36548
  1   288     -0.41651    1.32324
  1   289     -0.38722    1.18661
  1   290     -0.34216    0.96352


Fermi level: -0.34945

No gap

Forces in eV/Ang:
  0 Pd    0.01426    0.00036   -0.05661
  1 Pd   -0.00599    0.02498    0.01447
  2 Pd   -0.00228   -0.02434    0.00765
  3 Pd    0.01846    0.00676    0.02796
  4 Pd    0.00076    0.01440    0.01737
  5 Au   -0.00126   -0.01176   -0.00158
  6 Pd   -0.01140   -0.00631    0.01553
  7 Au    0.02661    0.02362   -0.00436
  8 Pd   -0.01282   -0.00070   -0.03028
  9 Pd   -0.03141   -0.00282    0.01598
 10 Pd   -0.00337    0.00692   -0.01900
 11 Pd    0.00554    0.00254   -0.02322
 12 Pd    0.01522   -0.00760    0.01903
 13 Pd    0.02048   -0.01315    0.00394
 14 Pd    0.01900   -0.03469    0.01527
 15 Pd    0.01132   -0.01471    0.00010
 16 Pd    0.01132    0.00175   -0.02610
 17 Pd   -0.00940    0.00941   -0.01635
 18 Pd   -0.02061    0.00013    0.01207
 19 Pd    0.00415    0.01794   -0.00200
 20 Pd   -0.00112   -0.00348    0.00219
 21 Pd    0.00913    0.00874    0.01499
 22 Pd   -0.00234   -0.00726   -0.00916
 23 Au    0.00226    0.00241   -0.00179
 24 Au   -0.00323    0.01598    0.01740
 25 Au    0.01756    0.02034    0.03593
 26 Pd    0.02193   -0.00907    0.01163
 27 Au   -0.00502   -0.01942   -0.01832
 28 Pd   -0.01600    0.00048    0.00490
 29 Pd   -0.02193    0.01944   -0.00806
 30 Pd    0.00270   -0.00945   -0.03478
 31 Au   -0.00608   -0.01328    0.01594
 32 Au    0.02416   -0.01801    0.00986
 33 Pd    0.00818    0.00592   -0.01721
 34 Pd   -0.00777   -0.01141    0.00253
 35 Pd   -0.02709    0.01137    0.00071
 36 Pd    0.00658    0.00543   -0.00519
 37 Pd   -0.02457    0.00575    0.02132
 38 Au   -0.03129    0.01015    0.03279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377464    0.013664   10.127104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104546    2.212530   10.150524    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580099    4.054995   10.900765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779572    1.851922   10.907632    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223845    3.663623   11.656088    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440149    1.476999   11.519494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966363    3.309162   12.545744    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160989    1.119199   12.571521    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710064    2.921727   13.362171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909562    0.744689   13.363723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364296    2.580615   14.178789    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585000    0.374384   14.164549    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059581    2.199704   15.029570    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251531    0.005999   15.007513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804835    1.825983   15.828400    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604963    4.019822   15.814353    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504392    1.462546   16.608231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300320    3.647739   16.606748    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226162    1.133058   17.513860    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996621    3.296378   17.550710    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924530    0.733528   18.295862    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679941    2.920035   18.247583    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549558    0.376216   19.037715    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364231    2.607825   19.129429    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.890708    4.345386    9.964552    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.739194    6.570532    9.952925    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343765    6.234579   10.896117    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008223    5.806560   11.630511    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770439    5.487109   12.528125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495048    5.127102   13.350429    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154414    4.762534   14.160343    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.665854    6.601347   15.018795    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861888    4.372032   15.018109    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409220    6.222700   15.793042    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087612    5.848926   16.597816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793525    5.484610   17.550515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477195    5.133797   18.224776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133639    4.775235   18.980268    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.915099    6.935935   19.046390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:41:10  -112.476646  -3.25
iter:   2 06:41:54  -115.404656  -2.60  -2.56
iter:   3 06:42:36  -112.397556  -3.05  -1.99
iter:   4 06:43:18  -112.322844  -3.91  -2.86
iter:   5 06:44:00  -112.317206c -4.64  -3.45
iter:   6 06:44:43  -112.317412c -5.45  -3.63
iter:   7 06:45:27  -112.316622c -5.51  -3.75
iter:   8 06:46:07  -112.316391c -5.96  -3.94
iter:   9 06:46:50  -112.317015c -6.19  -4.05c
iter:  10 06:47:32  -112.316567c -6.42  -4.04c
iter:  11 06:48:17  -112.316519c -6.73  -4.25c
iter:  12 06:49:01  -112.316751c -6.82  -4.36c
iter:  13 06:49:44  -112.316551c -7.10  -4.32c
iter:  14 06:50:26  -112.316561c -7.30  -4.58c
iter:  15 06:51:08  -112.316507c -7.51c -4.72c

Converged after 15 iterations.

Dipole moment: (1.066586, 0.886738, -0.149970) |e|*Ang

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

Kinetic:       -198.661933
Potential:      +34.883044
External:        +0.000000
XC:             +55.043356
Entropy (-ST):   -2.066341
Local:           -2.547803
--------------------------
Free energy:   -113.349678
Extrapolated:  -112.316507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45724    1.48736
  0   288     -0.42095    1.33737
  0   289     -0.39301    1.20834
  0   290     -0.38905    1.18932

  1   287     -0.42762    1.36658
  1   288     -0.41721    1.32069
  1   289     -0.38786    1.18355
  1   290     -0.34304    0.96157


Fermi level: -0.35073

No gap

Forces in eV/Ang:
  0 Pd    0.00968    0.00634   -0.03026
  1 Pd    0.00024    0.02010   -0.00227
  2 Pd    0.00941   -0.00415   -0.00097
  3 Pd    0.00286    0.00317    0.00733
  4 Pd   -0.00310    0.01148    0.00609
  5 Au    0.01658   -0.00725    0.00239
  6 Pd   -0.00286   -0.00668    0.00502
  7 Au   -0.00075    0.00694   -0.02007
  8 Pd   -0.00317   -0.00493    0.00094
  9 Pd    0.00356   -0.00355    0.01869
 10 Pd    0.00052    0.00786   -0.00636
 11 Pd    0.00112   -0.00347   -0.00572
 12 Pd   -0.00221   -0.00497    0.01007
 13 Pd    0.00041   -0.00496   -0.00387
 14 Pd    0.01573   -0.01243    0.00245
 15 Pd    0.00900   -0.01166   -0.00573
 16 Pd    0.00600   -0.00770   -0.02135
 17 Pd    0.00100    0.01067   -0.00602
 18 Pd   -0.01440    0.00364    0.00575
 19 Pd   -0.00765    0.00009   -0.00282
 20 Pd   -0.00258    0.00643   -0.00140
 21 Pd   -0.00047    0.00582    0.00019
 22 Pd   -0.00686    0.00051   -0.01314
 23 Au    0.00496    0.00334   -0.00787
 24 Au   -0.00064    0.00660    0.01479
 25 Au    0.00559    0.01195    0.03254
 26 Pd   -0.00174   -0.01199    0.00176
 27 Au    0.01043   -0.00154   -0.02096
 28 Pd   -0.00313   -0.00510    0.01023
 29 Pd   -0.01163    0.00349   -0.00494
 30 Pd    0.00268    0.00630   -0.00455
 31 Au    0.00415   -0.00505    0.01036
 32 Au    0.00048   -0.01720    0.00012
 33 Pd    0.00726   -0.00593   -0.01857
 34 Pd   -0.00931   -0.00690    0.00480
 35 Pd   -0.01257    0.00854    0.00635
 36 Pd   -0.01028    0.00355   -0.01041
 37 Pd   -0.00709   -0.00258    0.01235
 38 Au   -0.01512    0.00375    0.02104

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.354    17.354   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.040    85.040   1.4% ||
Hamiltonian:                                13.972     0.069   0.0% |
 Atomic:                                     2.716     1.828   0.0% |
  XC Correction:                             0.889     0.889   0.0% |
 Calculate atomic Hamiltonians:              7.346     7.346   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.786     3.786   0.1% |
LCAO initialization:                        62.616     0.424   0.0% |
 LCAO eigensolver:                           5.308     0.003   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.612     0.612   0.0% |
  Orbital Layouts:                           0.342     0.342   0.0% |
  Potential matrix:                          4.220     4.220   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                              55.627    55.627   0.9% |
 Set positions (LCAO WFS):                   1.257     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.663     0.663   0.0% |
  ST tci:                                    0.249     0.249   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.792     0.792   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                6003.962   387.405   6.2% |-|
 Davidson:                                4807.300   986.345  15.9% |-----|
  Apply H:                                 501.322   487.347   7.8% |--|
   HMM T:                                   13.975    13.975   0.2% |
  Subspace diag:                           860.364     0.042   0.0% |
   calc_h_matrix:                          641.501   130.732   2.1% ||
    Apply H:                               510.769   496.364   8.0% |--|
     HMM T:                                 14.405    14.405   0.2% |
   diagonalize:                             11.711    11.711   0.2% |
   rotate_psi:                             207.111   207.111   3.3% ||
  calc. matrices:                         1778.253   772.746  12.4% |----|
   Apply H:                               1005.507   977.532  15.7% |-----|
    HMM T:                                  27.975    27.975   0.5% |
  diagonalize:                             288.711   288.711   4.6% |-|
  rotate_psi:                              392.305   392.305   6.3% |--|
 Density:                                  484.869     0.008   0.0% |
  Atomic density matrices:                   1.473     1.473   0.0% |
  Mix:                                     195.615   195.615   3.1% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          287.671   287.662   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              307.710     1.566   0.0% |
  Atomic:                                   61.618    42.086   0.7% |
   XC Correction:                           19.532    19.532   0.3% |
  Calculate atomic Hamiltonians:           157.291   157.291   2.5% ||
  Communicate:                               0.633     0.633   0.0% |
  Poisson:                                   1.125     1.125   0.0% |
  XC 3D grid:                               85.479    85.479   1.4% ||
 Orthonormalize:                            16.679     0.003   0.0% |
  calc_s_matrix:                             2.473     2.473   0.0% |
  inverse-cholesky:                          0.216     0.216   0.0% |
  projections:                               9.714     9.714   0.2% |
  rotate_psi_s:                              4.273     4.273   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.586    32.586   0.5% |
-------------------------------------------------------------------
Total:                                              6216.356 100.0%

Memory usage: 918.99 MiB
Date: Mon Mar 27 06:51:22 2023
