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

User:   lacmarco@node418.cluster
Date:   Mon Mar 27 05:15:25 2023
Arch:   x86_64
Pid:    1471
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: 178.33 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 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 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 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 Au     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 Au     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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 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 Au     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 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:17:35  -145.122234
iter:   2 05:18:27  -137.072264  -1.31  -1.20
iter:   3 05:19:19  -151.001139  -1.40  -1.26
iter:   4 05:20:11  -128.665810  -1.44  -1.21
iter:   5 05:21:03  -119.594171  -0.70  -1.34
iter:   6 05:21:55  -116.137980  -1.76  -1.68
iter:   7 05:22:47  -115.142856  -2.18  -1.77
iter:   8 05:23:39  -113.660184  -1.93  -1.82
iter:   9 05:24:31  -112.780629  -2.49  -1.94
iter:  10 05:25:23  -112.365070  -2.64  -2.02
iter:  11 05:26:15  -112.187211  -2.90  -2.10
iter:  12 05:27:07  -112.105363c -3.32  -2.17
iter:  13 05:27:58  -111.927291c -2.93  -2.23
iter:  14 05:28:47  -111.911677c -3.15  -2.47
iter:  15 05:29:40  -111.900826c -3.71  -2.65
iter:  16 05:30:31  -111.870381c -4.23  -2.70
iter:  17 05:31:23  -111.861254c -4.06  -2.84
iter:  18 05:32:15  -111.856532c -4.33  -2.97
iter:  19 05:33:06  -111.857429c -4.60  -3.03
iter:  20 05:33:58  -111.856556c -4.96  -3.10
iter:  21 05:34:50  -111.857203c -5.04  -3.15
iter:  22 05:35:42  -111.881713c -4.59  -3.25
iter:  23 05:36:33  -111.855789c -4.92  -2.92
iter:  24 05:37:25  -111.855207c -5.60  -3.63
iter:  25 05:38:16  -111.854931c -6.32  -3.89
iter:  26 05:39:08  -111.854849c -6.00  -3.93
iter:  27 05:39:59  -111.854800c -6.23  -4.04c
iter:  28 05:40:51  -111.855112c -6.68  -4.18c
iter:  29 05:41:42  -111.854818c -7.19  -4.19c
iter:  30 05:42:33  -111.855066c -7.07  -4.21c
iter:  31 05:43:24  -111.855132c -7.52c -4.37c

Converged after 31 iterations.

Dipole moment: (0.553341, 0.281231, -0.056242) |e|*Ang

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

Kinetic:       -185.280581
Potential:      +23.984203
External:        +0.000000
XC:             +53.059154
Entropy (-ST):   -2.092691
Local:           -2.571563
--------------------------
Free energy:   -112.901477
Extrapolated:  -111.855132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44275    1.49974
  0   288     -0.40581    1.34893
  0   289     -0.38464    1.25279
  0   290     -0.36413    1.15457

  1   287     -0.41834    1.40271
  1   288     -0.40527    1.34655
  1   289     -0.37983    1.23012
  1   290     -0.33450    1.00766


Fermi level: -0.33296

No gap

Forces in eV/Ang:
  0 Au    0.22396   -0.06890    0.05078
  1 Pd    0.20866    0.10243    0.40176
  2 Pd   -0.03326    0.21931    0.07475
  3 Pd   -0.16201    0.10578    0.06858
  4 Pd    0.00294    0.08807   -0.31000
  5 Au   -0.19522    0.07062   -0.55136
  6 Pd    0.03369   -0.08109   -0.15848
  7 Pd    0.19498    0.14730   -0.05497
  8 Pd   -0.11801   -0.02425   -0.06117
  9 Pd    0.06487    0.03981   -0.11613
 10 Pd    0.00092    0.02750    0.08430
 11 Pd   -0.25497    0.08430    0.07090
 12 Pd    0.01431   -0.00256   -0.20174
 13 Au   -0.07159    0.22556   -0.04184
 14 Pd    0.09222   -0.11002   -0.12970
 15 Au   -0.04878   -0.31115   -0.16251
 16 Pd   -0.03600   -0.05757    0.07665
 17 Pd    0.15417   -0.16462    0.10696
 18 Pd    0.04061    0.18359    0.36075
 19 Au    0.02476   -0.02384    0.60460
 20 Pd    0.11530    0.04653    0.11308
 21 Pd   -0.00195   -0.24785    0.10395
 22 Pd   -0.07000    0.14858   -0.15037
 23 Pd    0.00247   -0.02433   -0.19343
 24 Pd    0.00568   -0.14084    0.28212
 25 Pd    0.15675   -0.04237    0.16111
 26 Pd   -0.21200   -0.07396    0.03426
 27 Pd   -0.11540   -0.32631   -0.37104
 28 Pd    0.05388   -0.17428   -0.24000
 29 Pd    0.02924    0.01578   -0.31490
 30 Au   -0.11428   -0.14110   -0.02118
 31 Au    0.12678    0.18174   -0.05209
 32 Pd    0.00526   -0.22637   -0.20049
 33 Pd    0.20080    0.28697   -0.06390
 34 Pd   -0.03854    0.02708    0.14699
 35 Pd   -0.06546    0.09319    0.41361
 36 Au    0.00416    0.12076    0.60149
 37 Pd   -0.15061   -0.01578   -0.27231
 38 Au   -0.06631    0.03768   -0.13862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302045   -0.006890   10.074092    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095348    2.208455   10.109190    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584074    4.051986   10.895714    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776367    1.842421   10.895097    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279943    3.672494   11.676464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465294    1.472536   11.652328    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975267    3.289209   12.510842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.196563    1.113836   12.521193    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678183    2.928525   13.339798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901638    0.736719   13.334302    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382325    2.567331   14.173571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561903    0.374799   14.172230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075913    2.197956   14.964191    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272490    0.022556   14.980182    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801790    1.820841   15.790620    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582522    3.998940   15.787340    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481216    1.459718   16.630481    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295066    3.647225   16.633511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181127    1.117465   17.478117    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974373    3.294934   17.502501    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906681    0.737391   18.272574    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689788    2.906164   18.271661    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580400    0.381227   19.065455    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382479    2.562148   19.061149    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869882    4.382340   10.097226    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679822    6.590399   10.085125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361033    6.220872   10.891666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062942    5.829267   11.670360    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772119    5.478102   12.502690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487741    5.130739   13.314425    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165637    4.748683   14.163022    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.676825    6.612810   14.979156    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869840    4.373787   14.964316    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402313    6.256964   15.797201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070628    5.864607   16.637515    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760184    5.504849   17.483402    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.485232    5.141237   18.321415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162004    4.761215   19.053260    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965267    6.964772   19.066630    ( 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 05:44:47  -119.908657  -1.50
iter:   2 05:45:43  -159.387879  -1.09  -1.77
iter:   3 05:46:38  -116.266038  -1.66  -1.38
iter:   4 05:47:34  -112.842558  -2.20  -2.01
iter:   5 05:48:30  -112.320455  -2.81  -2.31
iter:   6 05:49:26  -112.293386  -3.29  -2.45
iter:   7 05:50:21  -112.121241c -3.29  -2.47
iter:   8 05:51:17  -112.101298c -3.93  -2.70
iter:   9 05:52:12  -112.078931c -3.84  -2.80
iter:  10 05:53:16  -112.074920c -4.11  -2.95
iter:  11 05:54:12  -112.072706c -4.75  -3.04
iter:  12 05:55:09  -112.080500c -4.35  -3.12
iter:  13 05:56:05  -112.071576c -4.91  -3.02
iter:  14 05:57:01  -112.068386c -4.97  -3.28
iter:  15 05:57:58  -112.068467c -5.31  -3.44
iter:  16 05:58:54  -112.068088c -5.32  -3.53
iter:  17 05:59:52  -112.067965c -5.49  -3.70
iter:  18 06:00:48  -112.067988c -5.90  -3.80
iter:  19 06:01:46  -112.067481c -6.04  -3.84
iter:  20 06:02:43  -112.068001c -5.95  -3.74
iter:  21 06:03:39  -112.067360c -6.21  -3.88
iter:  22 06:04:37  -112.067331c -6.76  -4.27c
iter:  23 06:05:33  -112.067300c -6.92  -4.37c
iter:  24 06:06:31  -112.067348c -6.98  -4.43c
iter:  25 06:07:28  -112.067466c -7.21  -4.57c
iter:  26 06:08:25  -112.067399c -7.62c -4.71c

Converged after 26 iterations.

Dipole moment: (-0.094631, -0.220175, -0.003288) |e|*Ang

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

Kinetic:       -189.146938
Potential:      +27.145833
External:        +0.000000
XC:             +53.562067
Entropy (-ST):   -2.094359
Local:           -2.581182
--------------------------
Free energy:   -113.114579
Extrapolated:  -112.067399

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44688    1.49835
  0   288     -0.40729    1.33566
  0   289     -0.38917    1.25297
  0   290     -0.36560    1.13981

  1   287     -0.41843    1.38411
  1   288     -0.40617    1.33068
  1   289     -0.37978    1.20855
  1   290     -0.33307    0.97808


Fermi level: -0.33745

No gap

Forces in eV/Ang:
  0 Au    0.22818   -0.03964    0.05159
  1 Pd    0.09322    0.03197    0.15945
  2 Pd    0.00099    0.04302   -0.03891
  3 Pd   -0.01704    0.02568   -0.01208
  4 Pd   -0.05214   -0.02384   -0.19709
  5 Au   -0.03667   -0.02528   -0.24400
  6 Pd   -0.04449    0.03757    0.06123
  7 Pd   -0.09747    0.00469    0.00017
  8 Pd    0.02993   -0.04203   -0.11201
  9 Pd   -0.01419    0.00739   -0.03049
 10 Pd   -0.05646   -0.03098   -0.14822
 11 Pd    0.04580    0.02279   -0.14982
 12 Pd    0.07399    0.02625    0.04285
 13 Au   -0.03165   -0.07649   -0.05799
 14 Pd   -0.08877    0.03478    0.02601
 15 Au    0.04468    0.16978    0.12389
 16 Pd    0.06481   -0.01527    0.01055
 17 Pd   -0.00884    0.00641   -0.00554
 18 Pd    0.13294    0.02969    0.10772
 19 Au    0.13878   -0.01199    0.24881
 20 Pd    0.03293   -0.05712    0.07587
 21 Pd    0.02689   -0.01855    0.02977
 22 Pd   -0.04402    0.05978   -0.00546
 23 Pd   -0.03902    0.01931   -0.05824
 24 Pd    0.03163   -0.05491    0.05091
 25 Pd    0.06837   -0.02641    0.02665
 26 Pd   -0.03276    0.03231   -0.04381
 27 Pd   -0.12964   -0.02081   -0.12888
 28 Pd   -0.07177    0.03807    0.03956
 29 Pd   -0.00702   -0.02505   -0.02330
 30 Au    0.01784    0.04947   -0.05238
 31 Au   -0.04456   -0.09719    0.06863
 32 Pd   -0.04104    0.02237    0.02776
 33 Pd   -0.02794   -0.11028    0.05711
 34 Pd    0.08899   -0.06484   -0.09128
 35 Pd    0.09818   -0.03048    0.11632
 36 Au   -0.11980    0.03448    0.15605
 37 Pd   -0.10526    0.04226   -0.09121
 38 Au   -0.10500    0.03599    0.03510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.334419   -0.013217   10.081415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111317    2.214655   10.137555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583413    4.062236   10.892838    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770547    1.847951   10.895267    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273813    3.671721   11.645773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456363    1.471184   11.610407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970766    3.291778   12.514411    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189540    1.117843   12.519927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678978    2.922959   13.325049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901469    0.738530   13.327958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375634    2.564292   14.157922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561378    0.379482   14.156078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085045    2.201016   14.964563    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267051    0.018743   14.972308    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793395    1.822400   15.790676    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586692    4.011839   15.798265    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488079    1.456555   16.633530    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297625    3.644132   16.635357    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197884    1.125295   17.499371    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991453    3.292951   17.546240    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913297    0.731689   18.284242    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692939    2.898155   18.277634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573528    0.391813   19.061285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377898    2.563874   19.049696    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873776    4.372514   10.109885    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691621    6.586268   10.092066    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352173    6.222981   10.887259    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044827    5.819153   11.646349    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764848    5.478548   12.501773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487591    5.128130   13.304281    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165083    4.751260   14.156298    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.674495    6.605510   14.986095    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865084    4.371146   14.962922    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403693    6.250573   15.802495    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080305    5.857532   16.630104    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770325    5.503407   17.506916    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.471086    5.148164   18.354053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145963    4.765870   19.036040    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951231    6.969934   19.067557    ( 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 06:09:49  -115.827186  -1.99
iter:   2 06:10:45  -140.892722  -1.40  -1.93
iter:   3 06:11:41  -114.371415  -1.93  -1.51
iter:   4 06:12:37  -112.423472  -2.51  -2.17
iter:   5 06:13:33  -112.218896  -3.27  -2.58
iter:   6 06:14:29  -112.226876c -3.91  -2.75
iter:   7 06:15:25  -112.154457c -3.86  -2.74
iter:   8 06:16:21  -112.152375c -4.54  -3.04
iter:   9 06:17:18  -112.146532c -4.43  -3.07
iter:  10 06:18:15  -112.144004c -4.84  -3.25
iter:  11 06:19:11  -112.143552c -5.33  -3.37
iter:  12 06:20:07  -112.144042c -5.20  -3.43
iter:  13 06:21:03  -112.142748c -5.42  -3.33
iter:  14 06:22:00  -112.141898c -5.57  -3.65
iter:  15 06:22:55  -112.141910c -5.96  -3.70
iter:  16 06:23:51  -112.141852c -5.82  -3.82
iter:  17 06:24:47  -112.141714c -6.31  -4.07c
iter:  18 06:25:43  -112.141751c -6.37  -4.19c
iter:  19 06:26:39  -112.141442c -6.76  -4.26c
iter:  20 06:27:35  -112.141532c -7.10  -4.28c
iter:  21 06:28:31  -112.141521c -7.37  -4.51c
iter:  22 06:29:28  -112.141565c -7.31  -4.54c
iter:  23 06:30:24  -112.141620c -7.48c -4.65c

Converged after 23 iterations.

Dipole moment: (-0.410809, -0.118724, -0.017065) |e|*Ang

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

Kinetic:       -191.404694
Potential:      +28.945534
External:        +0.000000
XC:             +53.936756
Entropy (-ST):   -2.087407
Local:           -2.575513
--------------------------
Free energy:   -113.185323
Extrapolated:  -112.141620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45421    1.49939
  0   288     -0.41209    1.32560
  0   289     -0.39858    1.26393
  0   290     -0.37529    1.15270

  1   287     -0.42384    1.37707
  1   288     -0.40894    1.31145
  1   289     -0.38385    1.19419
  1   290     -0.33810    0.96796


Fermi level: -0.34451

No gap

Forces in eV/Ang:
  0 Au    0.17202   -0.03041    0.00105
  1 Pd    0.03334   -0.00838    0.01192
  2 Pd   -0.00109   -0.01727   -0.06282
  3 Pd    0.03666   -0.01281   -0.03912
  4 Pd   -0.06250   -0.03212   -0.09404
  5 Au    0.02560   -0.03943   -0.16267
  6 Pd   -0.04624    0.06066    0.12735
  7 Pd   -0.11718   -0.01889    0.05985
  8 Pd    0.04724    0.01708    0.00263
  9 Pd   -0.05352   -0.00962    0.05444
 10 Pd   -0.03315    0.00500   -0.09958
 11 Pd    0.03925    0.00712   -0.08392
 12 Pd   -0.02029   -0.01265    0.10434
 13 Au    0.02558   -0.00446   -0.02006
 14 Pd    0.00457    0.02710    0.03158
 15 Au    0.02094    0.02333    0.05136
 16 Pd    0.03253   -0.00590   -0.08758
 17 Pd    0.01579    0.00658   -0.06725
 18 Pd    0.09232   -0.02448   -0.00669
 19 Au    0.05695    0.03072    0.10169
 20 Pd    0.01295   -0.05173    0.04483
 21 Pd    0.04332    0.02620    0.01069
 22 Pd   -0.00846   -0.02563    0.01175
 23 Pd   -0.02830    0.03318    0.00276
 24 Pd    0.03891   -0.00335   -0.01739
 25 Pd    0.03122   -0.01026   -0.00654
 26 Pd    0.01983    0.04203   -0.07013
 27 Pd   -0.08317    0.03760   -0.06309
 28 Pd   -0.06115    0.06124    0.07363
 29 Pd   -0.01227   -0.00783    0.04855
 30 Au   -0.05161    0.00560   -0.07101
 31 Au   -0.06159   -0.03564    0.03201
 32 Pd    0.02002    0.01439    0.09198
 33 Pd   -0.01129   -0.07179    0.01883
 34 Pd    0.10072   -0.04012   -0.05384
 35 Pd    0.01973   -0.01344    0.06480
 36 Au   -0.06762    0.01117    0.08381
 37 Pd   -0.06938    0.06304   -0.03467
 38 Au   -0.09971    0.00658    0.02347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.385506   -0.023133   10.086215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129297    2.218260   10.161676    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582224    4.068593   10.881718    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770979    1.850504   10.889748    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259710    3.667381   11.607700    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452625    1.464904   11.549721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960983    3.302235   12.535706    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169101    1.119399   12.528883    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685427    2.922792   13.317056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893139    0.738501   13.332228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366455    2.564247   14.134168    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562998    0.384746   14.134603    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086191    2.200206   14.979311    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267510    0.020615   14.964024    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791949    1.825789   15.793731    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591493    4.016071   15.809522    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496528    1.452792   16.620934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304800    3.640478   16.626408    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223398    1.128457   17.515857    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010492    3.296983   17.598004    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921173    0.720595   18.300241    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702177    2.893918   18.284563    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567239    0.395419   19.058312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370650    2.570153   19.040680    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882745    4.364264   10.118663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706133    6.581558   10.097544    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347104    6.230031   10.873268    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018776    5.814340   11.615848    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751450    5.486192   12.509639    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485914    5.125771   13.301638    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.153298    4.750686   14.139899    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664909    6.599224   14.994164    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866431    4.367866   14.974624    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406394    6.240396   15.807167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102254    5.847446   16.619816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777503    5.502176   17.538334    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.452163    5.155984   18.397117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122683    4.779088   19.015928    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925215    6.974397   19.069413    ( 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 06:31:46  -114.241504  -1.90
iter:   2 06:32:41  -125.470357  -1.73  -2.05
iter:   3 06:33:36  -113.289513  -2.14  -1.70
iter:   4 06:34:31  -112.321633  -2.86  -2.26
iter:   5 06:35:27  -112.238574  -3.43  -2.68
iter:   6 06:36:22  -112.219740c -3.98  -2.80
iter:   7 06:37:17  -112.207432c -4.47  -2.94
iter:   8 06:38:13  -112.200852c -4.20  -3.05
iter:   9 06:39:10  -112.198810c -4.76  -3.22
iter:  10 06:40:06  -112.197468c -4.99  -3.34
iter:  11 06:41:02  -112.197262c -5.06  -3.53
iter:  12 06:41:58  -112.196994c -5.61  -3.57
iter:  13 06:42:53  -112.196810c -5.85  -3.79
iter:  14 06:43:48  -112.196833c -5.82  -3.65
iter:  15 06:44:44  -112.196586c -5.97  -3.92
iter:  16 06:45:40  -112.196658c -6.41  -4.16c
iter:  17 06:46:36  -112.196731c -6.66  -4.26c
iter:  18 06:47:32  -112.196766c -6.85  -4.33c
iter:  19 06:48:27  -112.197084c -7.07  -4.39c
iter:  20 06:49:23  -112.196807c -7.17  -4.20c
iter:  21 06:50:18  -112.196832c -7.42c -4.46c

Converged after 21 iterations.

Dipole moment: (-0.209793, -0.189654, -0.010154) |e|*Ang

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

Kinetic:       -194.679859
Potential:      +31.571029
External:        +0.000000
XC:             +54.517505
Entropy (-ST):   -2.073441
Local:           -2.568787
--------------------------
Free energy:   -113.233552
Extrapolated:  -112.196832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46410    1.49213
  0   288     -0.42343    1.32349
  0   289     -0.41305    1.27628
  0   290     -0.39201    1.17655

  1   287     -0.43574    1.37745
  1   288     -0.41549    1.28749
  1   289     -0.39300    1.18135
  1   290     -0.34837    0.96025


Fermi level: -0.35632

No gap

Forces in eV/Ang:
  0 Au    0.06373   -0.01517   -0.05937
  1 Pd   -0.00762   -0.02443   -0.04493
  2 Pd   -0.01351   -0.03958   -0.01567
  3 Pd    0.03225   -0.01445    0.02308
  4 Pd   -0.03437   -0.01767    0.00531
  5 Au    0.05199   -0.02287   -0.05384
  6 Pd   -0.00088    0.00616    0.05397
  7 Pd   -0.03191    0.00908    0.01718
  8 Pd    0.00539    0.02545    0.00287
  9 Pd   -0.03740    0.01727    0.05171
 10 Pd   -0.01488    0.01467   -0.04727
 11 Pd    0.01085   -0.01518   -0.03408
 12 Pd   -0.03857    0.01922    0.09504
 13 Au   -0.03760   -0.03429    0.02606
 14 Pd    0.02484   -0.03619    0.04788
 15 Au    0.02015   -0.01288    0.03028
 16 Pd    0.01780   -0.02161   -0.05826
 17 Pd    0.01127    0.00829   -0.03532
 18 Pd   -0.02449   -0.02577   -0.03068
 19 Au   -0.02732    0.01379   -0.01780
 20 Pd    0.00293   -0.00004   -0.02055
 21 Pd    0.03509    0.02062   -0.00744
 22 Pd    0.01897   -0.05465   -0.02697
 23 Pd    0.01555    0.00676    0.00036
 24 Pd    0.02063    0.01561   -0.00825
 25 Pd    0.01747    0.02322    0.01263
 26 Pd    0.01920    0.01852   -0.02961
 27 Pd    0.00723    0.03671    0.01525
 28 Pd   -0.01249    0.00696    0.02302
 29 Pd   -0.04755    0.04487    0.02195
 30 Au    0.00178    0.02800   -0.03157
 31 Au    0.03108   -0.01227    0.05224
 32 Pd    0.00376    0.00092    0.09239
 33 Pd   -0.00399   -0.01243   -0.00067
 34 Pd    0.03050    0.00806   -0.04413
 35 Pd   -0.02451    0.01246    0.00511
 36 Au   -0.01563   -0.01836   -0.01886
 37 Pd   -0.01745    0.03382    0.01170
 38 Au   -0.04749    0.00721   -0.00009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.403730   -0.027076   10.080625    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132937    2.216724   10.163467    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580294    4.066327   10.878310    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773852    1.849969   10.892020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253139    3.664850   11.599371    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456919    1.461396   11.529594    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959236    3.304367   12.544856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162416    1.121501   12.531790    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686673    2.925150   13.314605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887745    0.740873   13.337978    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362775    2.565736   14.123984    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563803    0.384315   14.126200    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082750    2.202748   14.992111    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262266    0.016875   14.965136    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794053    1.821762   15.799545    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594857    4.015702   15.815375    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500398    1.449227   16.612887    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307728    3.640257   16.621517    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225620    1.127091   17.517510    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.011556    3.298865   17.608741    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923538    0.718683   18.301360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707897    2.894349   18.285464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567790    0.390857   19.053856    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371106    2.571884   19.037833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886795    4.363658   10.120891    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711758    6.583191   10.100926    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347256    6.233188   10.867553    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014074    5.816200   11.610252    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747597    5.487596   12.512683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480049    5.130616   13.302022    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.151684    4.753907   14.133250    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667503    6.596609   15.002091    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866536    4.366702   14.986530    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406913    6.237642   15.808099    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109649    5.846433   16.612771    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776419    5.503594   17.546544    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.446351    5.155833   18.405395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115504    4.785287   19.012212    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914520    6.976492   19.069389    ( 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 06:51:41  -112.350970  -2.85
iter:   2 06:52:37  -114.151390  -2.82  -2.61
iter:   3 06:53:32  -112.259392  -3.14  -2.10
iter:   4 06:54:28  -112.213384  -4.01  -2.88
iter:   5 06:55:24  -112.212444c -4.60  -3.35
iter:   6 06:56:21  -112.210735c -5.18  -3.28
iter:   7 06:57:17  -112.209595c -5.07  -3.52
iter:   8 06:58:14  -112.209486c -5.56  -3.67
iter:   9 06:59:10  -112.209600c -5.69  -3.83
iter:  10 07:00:07  -112.209118c -6.03  -3.95
iter:  11 07:01:03  -112.209553c -6.44  -4.05c
iter:  12 07:02:00  -112.209255c -6.48  -4.04c
iter:  13 07:02:57  -112.209256c -6.79  -4.34c
iter:  14 07:03:54  -112.209134c -6.82  -4.41c
iter:  15 07:04:51  -112.209140c -7.30  -4.54c
iter:  16 07:05:48  -112.209165c -7.48c -4.67c

Converged after 16 iterations.

Dipole moment: (-0.255501, 0.054627, -0.038387) |e|*Ang

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

Kinetic:       -195.452310
Potential:      +32.200385
External:        +0.000000
XC:             +54.639056
Entropy (-ST):   -2.068532
Local:           -2.562030
--------------------------
Free energy:   -113.243431
Extrapolated:  -112.209165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46637    1.48793
  0   288     -0.42771    1.32753
  0   289     -0.41635    1.27591
  0   290     -0.39719    1.18526

  1   287     -0.43949    1.37904
  1   288     -0.41788    1.28296
  1   289     -0.39613    1.18013
  1   290     -0.35122    0.95760


Fermi level: -0.35970

No gap

Forces in eV/Ang:
  0 Au    0.02181   -0.01526   -0.05179
  1 Pd    0.00298   -0.00307   -0.02345
  2 Pd   -0.00167   -0.01724   -0.00926
  3 Pd    0.01196   -0.00518    0.02122
  4 Pd   -0.00586    0.01008    0.01431
  5 Au    0.04021   -0.01968   -0.02785
  6 Pd   -0.00264   -0.00616    0.01144
  7 Pd   -0.00162    0.00335    0.00951
  8 Pd   -0.00078    0.00956    0.02301
  9 Pd   -0.02702    0.02161    0.04393
 10 Pd   -0.00705    0.01614   -0.02180
 11 Pd   -0.01443    0.00707   -0.03306
 12 Pd   -0.02825   -0.00976    0.04515
 13 Au    0.03136   -0.00187   -0.00405
 14 Pd    0.02615   -0.00873    0.02010
 15 Au    0.00665   -0.02804    0.00344
 16 Pd    0.00154    0.00252   -0.02465
 17 Pd   -0.00016    0.01733   -0.00823
 18 Pd   -0.02601   -0.01477   -0.01596
 19 Au   -0.02536    0.00147   -0.01519
 20 Pd   -0.00164    0.01513    0.00174
 21 Pd    0.00781   -0.00028    0.00102
 22 Pd    0.00116   -0.02281   -0.03521
 23 Pd    0.01617    0.00147   -0.00632
 24 Pd    0.00492    0.00105    0.00271
 25 Pd    0.01961    0.01536    0.02231
 26 Pd    0.01044   -0.00300   -0.01181
 27 Pd    0.02875    0.01560   -0.00400
 28 Pd   -0.01133    0.00831    0.02683
 29 Pd   -0.02244    0.02949    0.00109
 30 Au   -0.02122   -0.00604   -0.01792
 31 Au   -0.01641   -0.00208    0.01949
 32 Pd    0.02176   -0.01474    0.05136
 33 Pd    0.01686   -0.01439   -0.00724
 34 Pd   -0.00627   -0.00114    0.00587
 35 Pd   -0.02242    0.01057    0.01224
 36 Au   -0.00327   -0.00897   -0.02975
 37 Pd   -0.00049    0.01035    0.00991
 38 Au   -0.01362    0.00430    0.00045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.418786   -0.031950   10.070744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136751    2.216249   10.163504    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579167    4.063663   10.874885    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776457    1.849465   10.896260    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248638    3.665271   11.594653    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464311    1.456490   11.511771    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957443    3.304729   12.551266    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158268    1.123264   12.534599    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687306    2.927122   13.315781    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880957    0.745505   13.346960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359298    2.568658   14.114276    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561853    0.385830   14.115383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077673    2.202464   15.005038    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264762    0.014658   14.963997    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798278    1.818982   15.805274    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597818    4.012441   15.819650    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503068    1.447832   16.605630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309231    3.642666   16.618155    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224445    1.124901   17.517870    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009918    3.299768   17.615744    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924995    0.719564   18.303531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711978    2.893695   18.286687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567422    0.386360   19.045917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373317    2.573132   19.034421    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889797    4.362505   10.123549    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718617    6.585861   10.106653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348121    6.234355   10.862587    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014577    5.818516   11.604488    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743189    5.489783   12.518438    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473974    5.137056   13.301424    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.147313    4.754508   14.126656    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.665400    6.594312   15.009321    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869685    4.363587   14.999870    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409988    6.233252   15.807933    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113035    5.844926   16.609896    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773495    5.505686   17.554658    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.441696    5.155112   18.407777    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110526    4.790211   19.010317    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.906095    6.978618   19.069631    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:07:11  -112.457683  -2.88
iter:   2 07:08:07  -117.076053  -2.43  -2.47
iter:   3 07:09:03  -112.388382  -2.88  -1.91
iter:   4 07:09:59  -112.229043  -3.66  -2.66
iter:   5 07:10:55  -112.218928c -4.38  -3.23
iter:   6 07:11:51  -112.218156c -5.09  -3.42
iter:   7 07:12:48  -112.216827c -5.05  -3.53
iter:   8 07:13:44  -112.216657c -5.52  -3.70
iter:   9 07:14:40  -112.217247c -5.83  -3.85
iter:  10 07:15:36  -112.216417c -6.12  -3.85
iter:  11 07:16:32  -112.216761c -6.19  -4.00c
iter:  12 07:17:27  -112.216649c -6.46  -4.09c
iter:  13 07:18:23  -112.216571c -6.77  -4.23c
iter:  14 07:19:19  -112.216561c -7.00  -4.39c
iter:  15 07:20:15  -112.216435c -7.05  -4.44c
iter:  16 07:21:11  -112.216531c -7.46c -4.51c

Converged after 16 iterations.

Dipole moment: (-0.127437, 0.285817, -0.064287) |e|*Ang

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

Kinetic:       -195.896227
Potential:      +32.543033
External:        +0.000000
XC:             +54.729292
Entropy (-ST):   -2.063595
Local:           -2.560831
--------------------------
Free energy:   -113.248329
Extrapolated:  -112.216531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46713    1.48183
  0   288     -0.43108    1.33203
  0   289     -0.41846    1.27478
  0   290     -0.40139    1.19414

  1   287     -0.44289    1.38349
  1   288     -0.41972    1.28059
  1   289     -0.39849    1.18018
  1   290     -0.35256    0.95253


Fermi level: -0.36206

No gap

Forces in eV/Ang:
  0 Au    0.00657   -0.01033   -0.02588
  1 Pd   -0.00264    0.00283   -0.00019
  2 Pd    0.00294   -0.00130    0.01637
  3 Pd    0.00717    0.00071    0.02711
  4 Pd    0.01908    0.01825    0.01607
  5 Au    0.01293   -0.00257   -0.00568
  6 Pd   -0.00030   -0.00476   -0.00380
  7 Pd    0.02040    0.00288   -0.02876
  8 Pd   -0.00393    0.00353    0.00738
  9 Pd   -0.00361    0.01031    0.01705
 10 Pd    0.00174   -0.00433    0.00886
 11 Pd    0.00659    0.00625   -0.00287
 12 Pd   -0.00012    0.00681   -0.01258
 13 Au   -0.01334    0.00390   -0.00596
 14 Pd   -0.00115   -0.01389    0.00057
 15 Au   -0.00093   -0.00410   -0.01664
 16 Pd    0.00714   -0.00096   -0.01100
 17 Pd   -0.00877    0.00368    0.01226
 18 Pd   -0.02592   -0.00007   -0.00039
 19 Au   -0.01386   -0.01101   -0.00826
 20 Pd   -0.01136    0.01007   -0.00138
 21 Pd   -0.01687   -0.00508    0.00273
 22 Pd   -0.00201    0.00565   -0.02319
 23 Pd    0.00856   -0.00220   -0.00832
 24 Pd   -0.00027    0.00197    0.00888
 25 Pd   -0.00872    0.00519    0.02794
 26 Pd    0.00638   -0.00863    0.00995
 27 Pd    0.03071   -0.00079   -0.00211
 28 Pd    0.00922   -0.01753   -0.00272
 29 Pd   -0.00916    0.00969   -0.00889
 30 Au    0.01254   -0.00118   -0.00233
 31 Au    0.00676   -0.00154    0.01833
 32 Pd   -0.01054   -0.01981   -0.00563
 33 Pd   -0.00353    0.00808   -0.02624
 34 Pd   -0.02016    0.00074    0.00738
 35 Pd   -0.00917   -0.00072    0.00641
 36 Au    0.00684   -0.00018   -0.02929
 37 Pd    0.00621   -0.00734    0.01083
 38 Au    0.00675    0.00518    0.00733

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.944    19.943   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.715   100.715   1.3% ||
Hamiltonian:                                15.593     0.082   0.0% |
 Atomic:                                     2.371     0.957   0.0% |
  XC Correction:                             1.415     1.415   0.0% |
 Calculate atomic Hamiltonians:              7.899     7.899   0.1% |
 Communicate:                                0.224     0.224   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.960     4.960   0.1% |
LCAO initialization:                        67.362     0.484   0.0% |
 LCAO eigensolver:                           5.834     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.349     0.349   0.0% |
  Orbital Layouts:                           0.518     0.518   0.0% |
  Potential matrix:                          4.825     4.825   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              59.438    59.438   0.8% |
 Set positions (LCAO WFS):                   1.606     0.342   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.797     0.797   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                0.456     0.456   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                7320.244    93.668   1.2% |
 Davidson:                                6389.872  1320.033  17.5% |------|
  Apply H:                                 546.654   537.501   7.1% |--|
   HMM T:                                    9.153     9.153   0.1% |
  Subspace diag:                          1065.877     0.045   0.0% |
   calc_h_matrix:                          745.916   195.548   2.6% ||
    Apply H:                               550.368   540.776   7.2% |--|
     HMM T:                                  9.592     9.592   0.1% |
   diagonalize:                             20.404    20.404   0.3% |
   rotate_psi:                             299.512   299.512   4.0% |-|
  calc. matrices:                         2317.340  1236.302  16.3% |------|
   Apply H:                               1081.039  1062.932  14.1% |-----|
    HMM T:                                  18.106    18.106   0.2% |
  diagonalize:                             542.071   542.071   7.2% |--|
  rotate_psi:                              597.897   597.897   7.9% |--|
 Density:                                  481.705     0.009   0.0% |
  Atomic density matrices:                   1.530     1.530   0.0% |
  Mix:                                     187.234   187.234   2.5% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          292.777   292.770   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              328.725     1.666   0.0% |
  Atomic:                                   51.818    22.795   0.3% |
   XC Correction:                           29.023    29.023   0.4% |
  Calculate atomic Hamiltonians:           164.014   164.014   2.2% ||
  Communicate:                               5.756     5.756   0.1% |
  Poisson:                                   1.331     1.331   0.0% |
  XC 3D grid:                              104.141   104.141   1.4% ||
 Orthonormalize:                            26.274     0.004   0.0% |
  calc_s_matrix:                             4.476     4.476   0.1% |
  inverse-cholesky:                          0.441     0.441   0.0% |
  projections:                              14.274    14.274   0.2% |
  rotate_psi_s:                              7.080     7.080   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.883    38.883   0.5% |
-------------------------------------------------------------------
Total:                                              7563.236 100.0%

Memory usage: 945.87 MiB
Date: Mon Mar 27 07:21:28 2023
