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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 01:54:59 2023
Arch:   x86_64
Pid:    65575
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.51 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   AAu    Pd                   
              Pd    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           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 Au     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 Au     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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:56:23  -141.080130
iter:   2 01:56:53  -131.804039  -1.30  -1.20
iter:   3 01:57:23  -128.411956  -1.58  -1.27
iter:   4 01:57:54  -163.421702  -0.72  -1.30
iter:   5 01:58:24  -121.880837  -0.82  -1.25
iter:   6 01:58:55  -113.651558  -1.72  -1.73
iter:   7 01:59:25  -111.230859  -2.21  -1.80
iter:   8 01:59:55  -110.881604  -1.84  -1.86
iter:   9 02:00:26  -109.298727  -2.70  -1.89
iter:  10 02:00:57  -109.151764  -2.67  -2.01
iter:  11 02:01:27  -109.087128c -2.65  -2.12
iter:  12 02:01:59  -109.013392c -3.41  -2.25
iter:  13 02:02:30  -108.964838c -3.24  -2.30
iter:  14 02:03:02  -108.944234c -2.99  -2.37
iter:  15 02:03:33  -109.179741c -3.19  -2.53
iter:  16 02:04:06  -108.805930  -3.67  -2.35
iter:  17 02:04:37  -108.791689  -4.18  -2.81
iter:  18 02:05:12  -108.786858c -4.39  -2.91
iter:  19 02:05:48  -108.785921c -4.25  -2.97
iter:  20 02:06:25  -108.785436c -4.61  -3.04
iter:  21 02:07:04  -108.802681c -4.68  -3.34
iter:  22 02:07:43  -108.784721c -5.16  -3.06
iter:  23 02:08:25  -108.784601c -5.87  -3.61
iter:  24 02:09:10  -108.784431c -5.90  -3.74
iter:  25 02:10:01  -108.784605c -6.25  -3.79
iter:  26 02:10:57  -108.784593c -6.45  -3.84
iter:  27 02:11:30  -108.784820c -6.47  -3.90
iter:  28 02:12:11  -108.785071c -6.29  -4.00
iter:  29 02:12:42  -108.784771c -6.67  -3.76
iter:  30 02:13:16  -108.784714c -7.33  -4.13c
iter:  31 02:13:58  -108.784753c -7.19  -4.17c
iter:  32 02:14:28  -108.784690c -7.27  -4.19c
iter:  33 02:15:12  -108.784724c -7.33  -4.29c
iter:  34 02:15:43  -108.784719c -7.29  -4.37c
iter:  35 02:16:12  -108.784757c -7.47c -4.26c

Converged after 35 iterations.

Dipole moment: (-0.781561, -0.648147, 0.024556) |e|*Ang

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

Kinetic:       -184.033339
Potential:      +24.460260
External:        +0.000000
XC:             +54.528386
Entropy (-ST):   -2.111381
Local:           -2.684374
--------------------------
Free energy:   -109.840447
Extrapolated:  -108.784757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48185    1.40515
  0   283     -0.46475    1.33134
  0   284     -0.44130    1.22325
  0   285     -0.40741    1.05756

  1   282     -0.45922    1.30650
  1   283     -0.43986    1.21641
  1   284     -0.42189    1.12929
  1   285     -0.40818    1.06141


Fermi level: -0.39589

No gap

Forces in eV/Ang:
  0 Pd    0.33143   -0.00584    0.45865
  1 Pd    0.23704   -0.09128    0.35350
  2 Pd   -0.16163    0.06283   -0.28112
  3 Pd   -0.17605    0.08160    0.06100
  4 Au    0.34115    0.13611   -0.94080
  5 Au   -0.25730   -0.31864   -0.83435
  6 Pd   -0.00507   -0.12586    0.01092
  7 Pd    0.16157   -0.07085   -0.14450
  8 Pd   -0.33362   -0.22064    0.14502
  9 Pd    0.02852    0.31304    0.02579
 10 Au    0.09041   -0.22010    0.62879
 11 Pd   -0.03702   -0.07109    0.21860
 12 Pd    0.08693   -0.08859   -0.21567
 13 Pd   -0.04387   -0.07741    0.21919
 14 Pd    0.12317    0.04860   -0.29772
 15 Pd   -0.14131    0.01459    0.18560
 16 Pd   -0.01138   -0.16773    0.01402
 17 Pd    0.06919    0.12486    0.03350
 18 Pd   -0.10302   -0.19167    0.12090
 19 Au    0.01181    0.20962    0.54150
 20 Au   -0.04627   -0.15303    0.44837
 21 Pd    0.07660    0.02007   -0.07387
 22 Pd    0.11135   -0.10111   -0.20256
 23 Au   -0.08226   -0.00670    0.04156
 24 Pd   -0.05683   -0.06893    0.14112
 25 Pd    0.00808    0.07437   -0.02695
 26 Pd   -0.10759    0.14223   -0.15646
 27 Pd   -0.11208   -0.13574   -0.25869
 28 Au   -0.22846    0.01949   -0.08152
 29 Au    0.01343    0.33149    0.13967
 30 Pd    0.32875    0.22063    0.16732
 31 Pd   -0.14415    0.04998    0.05744
 32 Pd   -0.04278    0.00204   -0.03844
 33 Pd    0.18951   -0.00800    0.02963
 34 Pd    0.06862    0.21050    0.16699
 35 Pd    0.04951   -0.02988   -0.06683
 36 Pd    0.01568    0.06539   -0.13546
 37 Pd   -0.24979    0.02427   -0.46129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312791   -0.000584   10.114879    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098185    2.189084   10.104364    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571237    4.036339   10.860127    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774962    1.840004   10.894340    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313764    3.677297   11.613385    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459086    1.433611   11.624029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971391    3.284732   12.527782    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193222    1.092021   12.512239    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656622    2.908885   13.360416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898003    0.764042   13.348493    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391274    2.542570   14.228019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583698    0.359260   14.187000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083175    2.189353   14.962798    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275262   -0.007741   15.006284    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804885    1.836703   15.773819    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573269    4.031514   15.822151    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483678    1.448702   16.624218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286567    3.676172   16.626166    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166763    1.079939   17.454131    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973078    3.318280   17.496192    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890524    0.717434   18.306103    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697644    2.932957   18.253880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598535    0.356257   19.060236    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374006    2.563911   19.084648    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863631    4.389531   10.083126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664955    6.602073   10.066319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371474    6.242490   10.872594    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063273    5.848325   11.681595    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743884    5.497479   12.518538    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486159    5.162310   13.359882    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.209940    4.784855   14.181872    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649732    6.599634   14.990110    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865036    4.396628   14.980522    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401183    6.227467   15.806554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081343    5.882948   16.639515    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771681    5.492542   17.435358    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486385    5.135701   18.247720    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152086    4.765220   19.034363    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:17:36  -112.970553  -1.42
iter:   2 02:18:28  -111.451042  -1.80  -1.91
iter:   3 02:19:13  -109.975369  -2.47  -2.04
iter:   4 02:19:56  -110.817445  -2.69  -2.21
iter:   5 02:20:26  -109.217040  -2.98  -2.04
iter:   6 02:21:06  -109.119210  -3.11  -2.58
iter:   7 02:21:37  -109.110856c -3.48  -2.72
iter:   8 02:22:08  -109.082188c -3.75  -2.77
iter:   9 02:22:45  -109.079385c -4.47  -2.95
iter:  10 02:23:25  -109.075048c -4.63  -3.01
iter:  11 02:23:55  -109.082094c -4.46  -3.10
iter:  12 02:24:36  -109.072695c -4.72  -3.05
iter:  13 02:25:24  -109.072178c -5.21  -3.32
iter:  14 02:26:15  -109.071824c -5.21  -3.43
iter:  15 02:27:02  -109.071570c -5.01  -3.58
iter:  16 02:27:48  -109.071776c -5.61  -3.70
iter:  17 02:28:40  -109.071504c -6.02  -3.65
iter:  18 02:29:30  -109.071289c -6.38  -3.77
iter:  19 02:30:19  -109.071183c -5.97  -3.82
iter:  20 02:31:10  -109.070987c -6.18  -3.93
iter:  21 02:31:43  -109.070956c -6.49  -4.01c
iter:  22 02:32:18  -109.071030c -6.44  -4.09c
iter:  23 02:33:05  -109.070996c -6.81  -4.09c
iter:  24 02:33:36  -109.071045c -7.27  -4.25c
iter:  25 02:34:10  -109.071064c -6.77  -4.33c
iter:  26 02:34:41  -109.071090c -7.02  -4.40c
iter:  27 02:35:17  -109.071067c -7.29  -4.49c
iter:  28 02:35:58  -109.071040c -7.30  -4.54c
iter:  29 02:36:32  -109.071041c -7.82c -4.59c

Converged after 29 iterations.

Dipole moment: (0.083592, -0.083642, -0.038123) |e|*Ang

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

Kinetic:       -186.867979
Potential:      +26.457738
External:        +0.000000
XC:             +55.120415
Entropy (-ST):   -2.111665
Local:           -2.725382
--------------------------
Free energy:   -110.126873
Extrapolated:  -109.071041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49189    1.39990
  0   283     -0.47855    1.34242
  0   284     -0.45277    1.22410
  0   285     -0.41651    1.04661

  1   282     -0.47086    1.30806
  1   283     -0.44972    1.20955
  1   284     -0.43289    1.12783
  1   285     -0.41321    1.03015


Fermi level: -0.40718

No gap

Forces in eV/Ang:
  0 Pd    0.27559   -0.04885    0.19047
  1 Pd    0.21777   -0.09791    0.05783
  2 Pd   -0.01321    0.03444    0.01187
  3 Pd   -0.05645    0.05927   -0.02063
  4 Au   -0.22054   -0.01927   -0.25434
  5 Au   -0.02375    0.13472   -0.24011
  6 Pd   -0.08493    0.05568    0.07231
  7 Pd   -0.19994    0.08957    0.08999
  8 Pd    0.20779    0.03910   -0.06571
  9 Pd   -0.03804   -0.04377   -0.00186
 10 Au   -0.00750    0.10744   -0.31893
 11 Pd    0.11052    0.02160   -0.11653
 12 Pd    0.05824    0.00519    0.08381
 13 Pd    0.03019   -0.05993    0.01021
 14 Pd   -0.08940   -0.01325    0.15349
 15 Pd   -0.02626    0.03501   -0.01183
 16 Pd   -0.02063   -0.02788    0.13252
 17 Pd    0.10893   -0.01221    0.00750
 18 Pd    0.03578    0.03565    0.10952
 19 Au    0.07431   -0.09406    0.22169
 20 Au   -0.01861    0.06466    0.14938
 21 Pd   -0.01248   -0.06684   -0.04473
 22 Pd    0.04800    0.00553   -0.07349
 23 Au   -0.05809   -0.01144    0.00750
 24 Pd   -0.03995   -0.06777    0.03272
 25 Pd    0.10148   -0.03345    0.00620
 26 Pd   -0.16745    0.02715   -0.04888
 27 Pd   -0.12600    0.01657   -0.05941
 28 Au    0.01349    0.00593    0.02419
 29 Au    0.05099   -0.22468   -0.08420
 30 Pd    0.02016   -0.06402   -0.09351
 31 Pd   -0.00949    0.07991    0.06276
 32 Pd   -0.04116   -0.03187    0.09269
 33 Pd   -0.02034    0.01258    0.04462
 34 Pd    0.14905    0.05651    0.13182
 35 Pd    0.01072   -0.02252    0.00117
 36 Pd   -0.03097    0.00762   -0.04472
 37 Pd   -0.21089    0.05010   -0.19628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350993   -0.006076   10.146834    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127771    2.176152   10.119247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565881    4.041630   10.854628    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764521    1.848469   10.893556    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297859    3.678479   11.562773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450262    1.440661   11.577550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961966    3.287786   12.535966    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175230    1.100118   12.518601    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671313    2.907832   13.356726    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894526    0.766818   13.348913    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392639    2.549016   14.208293    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594909    0.359906   14.179523    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091656    2.187778   14.966762    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277507   -0.016177   15.012704    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798072    1.836426   15.783430    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566975    4.035702   15.825343    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481143    1.441592   16.639073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300172    3.677855   16.627799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168191    1.079209   17.469051    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981504    3.313047   17.533570    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887366    0.720816   18.333309    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698129    2.926121   18.247193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606486    0.354417   19.047287    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365654    2.562496   19.086474    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857880    4.380441   10.090124    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676266    6.600208   10.066346    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350530    6.248903   10.863456    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046762    5.846857   11.668831    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739836    5.498599   12.519216    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492069    5.145718   13.354037    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220099    4.783179   14.175676    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645206    6.609595   14.998373    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859492    4.393186   14.989745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403539    6.228652   15.812158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099329    5.894229   16.657993    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774053    5.489353   17.433870    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483372    5.138116   18.239545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122945    4.771295   19.001707    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:37:24  -110.557159  -1.98
iter:   2 02:38:13  -110.370640  -2.09  -2.11
iter:   3 02:38:44  -109.705819  -2.80  -2.25
iter:   4 02:39:25  -109.297254  -3.35  -2.32
iter:   5 02:39:58  -109.196106  -4.05  -2.63
iter:   6 02:40:39  -109.184266c -3.97  -2.93
iter:   7 02:41:15  -109.184113c -4.32  -3.00
iter:   8 02:41:52  -109.176079c -4.40  -3.11
iter:   9 02:42:36  -109.175682c -4.83  -3.31
iter:  10 02:43:04  -109.177837c -5.06  -3.42
iter:  11 02:43:40  -109.175240c -5.11  -3.35
iter:  12 02:44:10  -109.174872c -5.44  -3.59
iter:  13 02:44:47  -109.174638c -5.80  -3.73
iter:  14 02:45:17  -109.174755c -6.08  -3.87
iter:  15 02:46:09  -109.174463c -5.77  -3.91
iter:  16 02:46:38  -109.174487c -6.39  -4.19c
iter:  17 02:47:14  -109.174476c -6.83  -4.28c
iter:  18 02:47:44  -109.174484c -6.90  -4.33c
iter:  19 02:48:14  -109.174507c -7.04  -4.40c
iter:  20 02:48:55  -109.174479c -7.17  -4.30c
iter:  21 02:49:25  -109.174493c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-0.006057, 0.749885, -0.132778) |e|*Ang

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

Kinetic:       -188.233693
Potential:      +27.461180
External:        +0.000000
XC:             +55.337549
Entropy (-ST):   -2.102045
Local:           -2.688507
--------------------------
Free energy:   -110.225516
Extrapolated:  -109.174493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50263    1.40679
  0   283     -0.49088    1.35664
  0   284     -0.45739    1.20272
  0   285     -0.42228    1.02999

  1   282     -0.48018    1.30906
  1   283     -0.45956    1.21309
  1   284     -0.44065    1.12125
  1   285     -0.41776    1.00740


Fermi level: -0.41628

No gap

Forces in eV/Ang:
  0 Pd    0.18170   -0.05548    0.04337
  1 Pd    0.09451   -0.06374   -0.00217
  2 Pd   -0.04565    0.02889   -0.01701
  3 Pd    0.03957    0.03826    0.01038
  4 Au   -0.11679   -0.03150   -0.17075
  5 Au   -0.02375    0.05616   -0.13023
  6 Pd   -0.06442    0.06391    0.07604
  7 Pd   -0.11218    0.06773    0.13016
  8 Pd    0.07098    0.01439   -0.03400
  9 Pd   -0.00455   -0.06390    0.03963
 10 Au    0.01971    0.02554   -0.12181
 11 Pd    0.03451    0.01985   -0.09204
 12 Pd   -0.03777    0.01518    0.11313
 13 Pd   -0.00566    0.04162   -0.00821
 14 Pd   -0.02357   -0.03611    0.07953
 15 Pd    0.05014   -0.01792   -0.07173
 16 Pd    0.05769    0.06602   -0.10137
 17 Pd    0.03884   -0.08270   -0.12704
 18 Pd    0.05003    0.08605    0.07713
 19 Au    0.01539   -0.05776    0.10834
 20 Au   -0.01123    0.02832    0.08910
 21 Pd    0.00233   -0.03245    0.00887
 22 Pd   -0.01969    0.03541    0.02529
 23 Au   -0.03039    0.01442    0.01744
 24 Pd   -0.01431   -0.02861    0.01945
 25 Pd    0.07071   -0.05309    0.05012
 26 Pd   -0.06978    0.04746   -0.01578
 27 Pd   -0.10790    0.02874    0.00447
 28 Au    0.00764    0.02121    0.04516
 29 Au    0.03609   -0.03407   -0.03339
 30 Pd   -0.05378   -0.04570   -0.06167
 31 Pd    0.05956    0.00228    0.02500
 32 Pd    0.00926   -0.04470    0.07537
 33 Pd   -0.03296   -0.01660   -0.06083
 34 Pd    0.11382   -0.04045    0.01704
 35 Pd    0.01736   -0.01118    0.03455
 36 Pd   -0.07496   -0.02033   -0.02106
 37 Pd   -0.12961    0.03525   -0.01868

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.406638   -0.018466   10.177623    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162422    2.157300   10.132186    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552476    4.050294   10.844021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763400    1.860596   10.896104    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276105    3.675963   11.492281    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437349    1.448062   11.518001    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946186    3.298143   12.553306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150078    1.114492   12.541769    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684614    2.905891   13.351654    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892616    0.762557   13.356513    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.398354    2.552544   14.189046    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605529    0.362406   14.163841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090573    2.188106   14.984547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276778   -0.014227   15.018211    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792973    1.830849   15.796498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570269    4.034785   15.817614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489854    1.446810   16.628523    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314581    3.666406   16.606919    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175766    1.090488   17.491709    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988351    3.304256   17.579763    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883090    0.724604   18.369701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700142    2.917602   18.244291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608760    0.357937   19.042015    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354948    2.564238   19.091130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851662    4.369939   10.099341    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694084    6.591377   10.074650    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.326580    6.262771   10.853604    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018129    5.848762   11.658992    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735170    5.503187   12.525976    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501395    5.137954   13.347969    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.221346    4.778360   14.164989    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650926    6.615552   15.007648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857751    4.383785   15.006565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402277    6.226155   15.804660    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128906    5.896209   16.672622    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779093    5.485366   17.438022    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469119    5.136863   18.229597    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082126    4.780746   18.974866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:50:17  -109.942498  -1.86
iter:   2 02:50:47  -109.761620  -2.36  -2.26
iter:   3 02:51:24  -109.655302  -2.95  -2.39
iter:   4 02:51:53  -109.337836  -3.35  -2.37
iter:   5 02:52:31  -109.264396  -3.91  -2.65
iter:   6 02:53:00  -109.257697c -4.18  -2.93
iter:   7 02:53:35  -109.251997c -4.18  -3.03
iter:   8 02:54:06  -109.251150c -4.48  -3.22
iter:   9 02:54:37  -109.250564c -4.97  -3.33
iter:  10 02:55:14  -109.255396c -4.89  -3.40
iter:  11 02:55:47  -109.249774c -4.99  -3.21
iter:  12 02:56:31  -109.248970c -5.30  -3.52
iter:  13 02:57:08  -109.248801c -5.79  -3.70
iter:  14 02:57:51  -109.248628c -5.77  -3.78
iter:  15 02:58:27  -109.248486c -5.78  -3.96
iter:  16 02:59:10  -109.248690c -6.27  -4.09c
iter:  17 02:59:51  -109.248500c -6.50  -3.87
iter:  18 03:00:30  -109.248439c -6.81  -4.14c
iter:  19 03:01:12  -109.248438c -6.73  -4.23c
iter:  20 03:01:49  -109.248455c -6.95  -4.38c
iter:  21 03:02:32  -109.248460c -7.29  -4.50c
iter:  22 03:03:08  -109.248484c -7.17  -4.60c
iter:  23 03:03:51  -109.248524c -7.35  -4.74c
iter:  24 03:04:27  -109.248492c -7.75c -4.62c

Converged after 24 iterations.

Dipole moment: (-0.735746, 1.516184, -0.218872) |e|*Ang

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

Kinetic:       -190.257485
Potential:      +29.019722
External:        +0.000000
XC:             +55.704884
Entropy (-ST):   -2.080223
Local:           -2.675501
--------------------------
Free energy:   -110.288604
Extrapolated:  -109.248492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52145    1.42661
  0   283     -0.50798    1.37001
  0   284     -0.46262    1.16023
  0   285     -0.43713    1.03412

  1   282     -0.49449    1.31036
  1   283     -0.47598    1.22450
  1   284     -0.45321    1.11406
  1   285     -0.42482    0.97263


Fermi level: -0.43030

No gap

Forces in eV/Ang:
  0 Pd    0.02475   -0.02609   -0.03999
  1 Pd   -0.04206   -0.02613    0.00431
  2 Pd   -0.02678    0.01264   -0.00871
  3 Pd    0.05296    0.01049    0.04697
  4 Au   -0.00465   -0.03654   -0.07157
  5 Au    0.07174   -0.02706   -0.02638
  6 Pd   -0.02825    0.00538    0.02351
  7 Pd    0.01956    0.02390    0.02904
  8 Pd   -0.03380    0.01035   -0.00401
  9 Pd   -0.02674    0.02429    0.04999
 10 Au   -0.03373    0.02685   -0.10303
 11 Pd   -0.02116    0.03428   -0.05588
 12 Pd    0.00003   -0.00498    0.07636
 13 Pd    0.00297   -0.00412    0.02487
 14 Pd    0.02929   -0.02447    0.02630
 15 Pd    0.04303   -0.04118   -0.06832
 16 Pd    0.03927    0.00934   -0.06475
 17 Pd   -0.01001   -0.00125   -0.03390
 18 Pd    0.02893    0.03144    0.05423
 19 Au   -0.03715    0.03351    0.01911
 20 Au    0.01632   -0.02208    0.02044
 21 Pd    0.01640   -0.01000    0.01477
 22 Pd   -0.03960    0.02194   -0.02011
 23 Au   -0.00582    0.01911   -0.02505
 24 Pd   -0.02080    0.00603    0.03496
 25 Pd    0.01840   -0.00054    0.07841
 26 Pd    0.05591    0.00976    0.00398
 27 Pd   -0.03201    0.01400    0.01765
 28 Au   -0.03803    0.00918    0.05681
 29 Au    0.01009    0.02877   -0.06579
 30 Pd   -0.04941    0.02153   -0.03070
 31 Pd    0.02171   -0.05004    0.04438
 32 Pd    0.03000   -0.01627    0.03471
 33 Pd    0.04160    0.01442   -0.00419
 34 Pd   -0.02085   -0.03919   -0.04761
 35 Pd    0.01966   -0.00653    0.03960
 36 Pd   -0.04732   -0.03161   -0.04071
 37 Pd   -0.03115    0.00818    0.05098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.425144   -0.024647   10.182993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167652    2.148869   10.137436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.545851    4.054187   10.839964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768148    1.865287   10.902332    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269946    3.671324   11.462942    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442395    1.446587   11.496884    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938613    3.300921   12.560421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145797    1.121006   12.550189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684352    2.906406   13.349940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888553    0.765534   13.364140    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395516    2.557063   14.171063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606255    0.367083   14.153409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091596    2.187236   14.997430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277252   -0.015581   15.023384    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794928    1.826847   15.802989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575175    4.030104   15.808437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495926    1.447768   16.620587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317812    3.664558   16.599220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180762    1.096071   17.504591    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986121    3.306377   17.596017    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883861    0.722817   18.382905    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702688    2.913961   18.244623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605462    0.360914   19.036640    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351103    2.566717   19.089170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847151    4.367514   10.106408    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701059    6.589565   10.085793    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.326281    6.267493   10.850928    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006712    5.850473   11.657404    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.728824    5.505319   12.534192    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.505113    5.138344   13.338166    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217211    4.780199   14.158669    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653867    6.611818   15.015948    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860360    4.379632   15.015042    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407723    6.227628   15.803558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134112    5.893467   16.672013    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782799    5.483386   17.443380    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460333    5.133134   18.221542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.066795    4.784286   18.971469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:05:30  -109.332356  -2.63
iter:   2 03:06:11  -109.909803  -3.16  -2.79
iter:   3 03:06:49  -109.306243  -3.43  -2.31
iter:   4 03:07:33  -109.271187  -4.21  -2.93
iter:   5 03:08:10  -109.270455c -4.71  -3.31
iter:   6 03:08:54  -109.269014c -4.86  -3.36
iter:   7 03:09:29  -109.268427c -5.00  -3.52
iter:   8 03:10:13  -109.268176c -5.39  -3.69
iter:   9 03:10:50  -109.268298c -5.60  -3.81
iter:  10 03:11:27  -109.268042c -5.76  -3.75
iter:  11 03:11:57  -109.267927c -6.06  -3.96
iter:  12 03:12:35  -109.267907c -6.39  -4.11c
iter:  13 03:13:06  -109.267851c -6.46  -4.19c
iter:  14 03:13:42  -109.267819c -6.63  -4.36c
iter:  15 03:14:24  -109.267820c -6.98  -4.48c
iter:  16 03:15:08  -109.267803c -7.35  -4.49c
iter:  17 03:15:46  -109.267814c -7.53c -4.52c

Converged after 17 iterations.

Dipole moment: (-1.023218, 1.979334, -0.271457) |e|*Ang

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

Kinetic:       -190.568555
Potential:      +29.228260
External:        +0.000000
XC:             +55.773727
Entropy (-ST):   -2.071235
Local:           -2.665628
--------------------------
Free energy:   -110.303431
Extrapolated:  -109.267814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52796    1.43730
  0   283     -0.51130    1.36755
  0   284     -0.46249    1.14062
  0   285     -0.44209    1.03952

  1   282     -0.49875    1.31208
  1   283     -0.48069    1.22845
  1   284     -0.45570    1.10717
  1   285     -0.42680    0.96309


Fermi level: -0.43418

No gap

Forces in eV/Ang:
  0 Pd   -0.02605   -0.01795   -0.05274
  1 Pd   -0.03220   -0.01548   -0.00970
  2 Pd   -0.00615   -0.00024    0.00724
  3 Pd    0.02238   -0.00707    0.04168
  4 Au    0.01743   -0.00438   -0.03852
  5 Au    0.05895   -0.02066   -0.00953
  6 Pd   -0.01069   -0.00768    0.00330
  7 Pd    0.05023   -0.02537   -0.00448
  8 Pd   -0.05011    0.01496   -0.01123
  9 Pd   -0.02021    0.01505    0.03430
 10 Au    0.00004    0.00293   -0.03472
 11 Pd   -0.02663    0.03351   -0.01521
 12 Pd   -0.02243   -0.00275    0.03644
 13 Pd    0.00082    0.02324    0.01791
 14 Pd    0.02274   -0.00763    0.01807
 15 Pd    0.03060   -0.02386   -0.03837
 16 Pd    0.04082    0.00995   -0.04900
 17 Pd   -0.03278    0.00321   -0.01688
 18 Pd    0.00309   -0.01098    0.02814
 19 Au   -0.01172    0.02927    0.00553
 20 Au    0.00170    0.00242   -0.01037
 21 Pd   -0.00914    0.00526   -0.00894
 22 Pd   -0.01393    0.00498   -0.01587
 23 Au    0.00294    0.00773   -0.03078
 24 Pd   -0.01852    0.00707    0.03600
 25 Pd    0.00450    0.01920    0.07303
 26 Pd    0.05610   -0.00113   -0.00275
 27 Pd    0.02665   -0.00091    0.01154
 28 Au   -0.02329    0.00230    0.03516
 29 Au   -0.01697    0.05425   -0.04937
 30 Pd   -0.02448    0.01684   -0.00869
 31 Pd    0.01658   -0.04380    0.03071
 32 Pd    0.00683   -0.01465    0.01617
 33 Pd    0.02241    0.00310   -0.02634
 34 Pd   -0.03674   -0.01958   -0.03315
 35 Pd   -0.00477   -0.01199    0.02368
 36 Pd   -0.01131   -0.03197   -0.03182
 37 Pd    0.00261    0.01081    0.05024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.431579   -0.030569   10.178803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167096    2.141932   10.138537    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542022    4.056103   10.839598    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773079    1.866712   10.911196    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267724    3.668541   11.442260    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453399    1.444270   11.484275    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932908    3.301537   12.564679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149737    1.120622   12.554053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678618    2.909419   13.346719    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883359    0.768455   13.372654    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394406    2.560455   14.154945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603542    0.374503   14.145477    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088917    2.186556   15.009415    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277858   -0.012908   15.028329    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798317    1.823839   15.810184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581817    4.024800   15.798446    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504732    1.449625   16.610777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315094    3.663985   16.593247    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183705    1.097108   17.515429    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984203    3.310723   17.605835    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884204    0.723252   18.388205    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702106    2.912600   18.242894    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602407    0.363020   19.031341    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.349386    2.568833   19.083647    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841998    4.366910   10.115275    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705738    6.591415   10.101940    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.333148    6.269575   10.848896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004893    5.851243   11.658012    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.722809    5.506639   12.543350    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.504492    5.144722   13.325552    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.211776    4.782805   14.153696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657718    6.604237   15.024776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862061    4.375230   15.022080    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413101    6.228771   15.799220    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132168    5.889759   16.667920    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783644    5.480445   17.449336    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454583    5.126625   18.212827    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.058690    4.788001   18.976042    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:16:48  -109.293464  -2.73
iter:   2 03:17:24  -109.299480  -3.65  -3.07
iter:   3 03:18:08  -109.322876c -4.03  -3.03
iter:   4 03:18:51  -109.283008c -4.43  -2.86
iter:   5 03:19:28  -109.282193c -4.88  -3.35
iter:   6 03:20:11  -109.281767c -5.10  -3.43
iter:   7 03:20:49  -109.281437c -5.12  -3.55
iter:   8 03:21:33  -109.281233c -5.48  -3.75
iter:   9 03:22:10  -109.281764c -5.75  -3.87
iter:  10 03:22:53  -109.281026c -5.89  -3.70
iter:  11 03:23:31  -109.280958c -6.14  -3.97
iter:  12 03:24:15  -109.280903c -6.27  -4.09c
iter:  13 03:24:50  -109.280862c -6.61  -4.24c
iter:  14 03:25:35  -109.280846c -6.78  -4.37c
iter:  15 03:26:12  -109.280917c -6.90  -4.48c
iter:  16 03:26:56  -109.280829c -7.02  -4.25c
iter:  17 03:27:33  -109.280839c -7.41c -4.64c

Converged after 17 iterations.

Dipole moment: (-1.425845, 2.182750, -0.295329) |e|*Ang

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

Kinetic:       -190.667102
Potential:      +29.300715
External:        +0.000000
XC:             +55.787552
Entropy (-ST):   -2.065773
Local:           -2.669116
--------------------------
Free energy:   -110.313725
Extrapolated:  -109.280839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53134    1.44803
  0   283     -0.50972    1.35760
  0   284     -0.46056    1.12763
  0   285     -0.44308    1.04091

  1   282     -0.50041    1.31636
  1   283     -0.48172    1.22993
  1   284     -0.45428    1.09661
  1   285     -0.42685    0.95981


Fermi level: -0.43489

No gap

Forces in eV/Ang:
  0 Pd   -0.00875   -0.02198   -0.02970
  1 Pd    0.00427   -0.01156   -0.00408
  2 Pd   -0.00426   -0.00559    0.00160
  3 Pd    0.00055   -0.00911    0.02470
  4 Au    0.03795    0.01569   -0.00998
  5 Au    0.01839   -0.00774    0.00473
  6 Pd   -0.02524   -0.01230    0.01199
  7 Pd    0.02659   -0.02287   -0.01721
  8 Pd   -0.02344    0.00647    0.00660
  9 Pd   -0.00420    0.02290    0.04609
 10 Au    0.01711    0.00173   -0.01744
 11 Pd   -0.00340    0.02636   -0.00702
 12 Pd   -0.01359   -0.00154    0.01816
 13 Pd    0.00104    0.01557    0.00895
 14 Pd    0.00221    0.00072    0.00035
 15 Pd    0.00473   -0.00581   -0.03030
 16 Pd    0.01373    0.00195   -0.01992
 17 Pd   -0.00664    0.00849    0.00483
 18 Pd   -0.00086   -0.02611    0.01977
 19 Au   -0.02266    0.01325   -0.00089
 20 Au   -0.00304   -0.00361   -0.01716
 21 Pd   -0.00483   -0.00042   -0.01570
 22 Pd    0.00050   -0.00439   -0.02481
 23 Au    0.00216   -0.00800   -0.01910
 24 Pd   -0.00932   -0.00369    0.02947
 25 Pd   -0.01084    0.01474    0.04666
 26 Pd    0.04367    0.01310   -0.01661
 27 Pd    0.02560   -0.00220    0.01065
 28 Au   -0.01551   -0.01020    0.02664
 29 Au   -0.00927    0.02824   -0.00588
 30 Pd    0.00317    0.01446   -0.01231
 31 Pd    0.00226   -0.01558    0.02855
 32 Pd   -0.02034   -0.01218    0.01565
 33 Pd    0.00340    0.00718   -0.02821
 34 Pd   -0.02818   -0.00863   -0.00507
 35 Pd   -0.00951   -0.00579    0.00778
 36 Pd    0.01049   -0.00207   -0.02707
 37 Pd    0.00275    0.01203    0.01209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.437517   -0.036034   10.174937    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166582    2.135533   10.139552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.538489    4.057871   10.839261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777628    1.868026   10.919375    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265674    3.665972   11.423178    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463552    1.442132   11.472641    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927643    3.302105   12.568608    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153372    1.120268   12.557618    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673327    2.912199   13.343748    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878566    0.771150   13.380509    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393382    2.563584   14.140075    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601038    0.381349   14.138160    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086445    2.185928   15.020473    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278417   -0.010442   15.032892    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801444    1.821063   15.816823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587946    4.019907   15.789228    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512858    1.451339   16.601726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312587    3.663455   16.587735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186420    1.098064   17.525428    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982434    3.314733   17.614893    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884521    0.723652   18.393096    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701568    2.911345   18.241298    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599588    0.364962   19.026451    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347802    2.570786   19.078551    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837245    4.366354   10.123456    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710056    6.593122   10.116839    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339483    6.271495   10.847020    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003215    5.851954   11.658574    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.717259    5.507856   12.551800    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.503918    5.150607   13.313914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206761    4.785210   14.149108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661272    6.597242   15.032921    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863630    4.371168   15.028574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418063    6.229826   15.795218    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130374    5.886338   16.664144    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784423    5.477732   17.454831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449277    5.120619   18.204786    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.051213    4.791429   18.980260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:28:34  -109.303590  -2.80
iter:   2 03:29:15  -109.421529  -3.56  -3.05
iter:   3 03:29:52  -109.300852c -3.93  -2.62
iter:   4 03:30:35  -109.287725c -4.53  -3.07
iter:   5 03:31:13  -109.286667c -4.93  -3.37
iter:   6 03:31:56  -109.286274c -5.15  -3.46
iter:   7 03:32:33  -109.285913c -5.18  -3.57
iter:   8 03:33:16  -109.285795c -5.51  -3.79
iter:   9 03:33:57  -109.286226c -5.78  -3.86
iter:  10 03:34:33  -109.285537c -5.95  -3.72
iter:  11 03:35:04  -109.285502c -6.22  -4.03c
iter:  12 03:35:42  -109.285439c -6.29  -4.11c
iter:  13 03:36:12  -109.285406c -6.57  -4.27c
iter:  14 03:36:49  -109.285395c -6.83  -4.43c
iter:  15 03:37:22  -109.285473c -6.88  -4.53c
iter:  16 03:38:08  -109.285386c -7.15  -4.25c
iter:  17 03:38:46  -109.285395c -7.48c -4.66c

Converged after 17 iterations.

Dipole moment: (-1.796255, 2.369012, -0.317105) |e|*Ang

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

Kinetic:       -190.658988
Potential:      +29.286249
External:        +0.000000
XC:             +55.785241
Entropy (-ST):   -2.060190
Local:           -2.667802
--------------------------
Free energy:   -110.315490
Extrapolated:  -109.285395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53370    1.45543
  0   283     -0.50804    1.34806
  0   284     -0.45910    1.11796
  0   285     -0.44369    1.04143

  1   282     -0.50172    1.31998
  1   283     -0.48252    1.23138
  1   284     -0.45275    1.08654
  1   285     -0.42670    0.95656


Fermi level: -0.43540

No gap

Forces in eV/Ang:
  0 Pd   -0.00226   -0.02060   -0.01096
  1 Pd    0.03590   -0.00483   -0.00205
  2 Pd    0.00557   -0.01441   -0.00131
  3 Pd   -0.02619   -0.01527    0.00449
  4 Au    0.05416    0.03874    0.01500
  5 Au   -0.01936    0.00543    0.01282
  6 Pd   -0.02721   -0.01965    0.01325
  7 Pd    0.00483   -0.02506   -0.03497
  8 Pd    0.00240   -0.00019    0.02697
  9 Pd    0.01465    0.02660    0.04686
 10 Au    0.03236    0.00133    0.00252
 11 Pd    0.01533    0.01440    0.01110
 12 Pd   -0.00503    0.00038   -0.01180
 13 Pd    0.00266    0.00572   -0.00668
 14 Pd   -0.01688    0.01220   -0.02571
 15 Pd   -0.02342    0.01363   -0.01287
 16 Pd   -0.01846   -0.00481    0.01545
 17 Pd    0.01593    0.01490    0.02843
 18 Pd   -0.00946   -0.04545    0.00083
 19 Au   -0.03153   -0.00201   -0.00223
 20 Au   -0.01106   -0.00893   -0.02087
 21 Pd   -0.00205   -0.00104   -0.02485
 22 Pd    0.01782   -0.01447   -0.02964
 23 Au    0.00073   -0.02023   -0.00911
 24 Pd    0.00096   -0.01290    0.01785
 25 Pd   -0.02821    0.01174    0.01114
 26 Pd    0.02728    0.01948   -0.02604
 27 Pd    0.03127   -0.00331    0.00766
 28 Au   -0.00594   -0.02336    0.01838
 29 Au   -0.00401    0.00445    0.03466
 30 Pd    0.03031    0.01114   -0.00404
 31 Pd   -0.01456    0.01433    0.01498
 32 Pd   -0.04526   -0.00766    0.00413
 33 Pd   -0.01723    0.00721   -0.03017
 34 Pd   -0.01898    0.00402    0.02166
 35 Pd   -0.01778    0.00225   -0.01101
 36 Pd    0.03763    0.02885   -0.02001
 37 Pd    0.01084    0.00996   -0.02223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.435498   -0.037345   10.172832    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.168481    2.135910   10.138680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539437    4.056326   10.839535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775595    1.866313   10.919403    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270810    3.669279   11.427667    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462002    1.442610   11.476397    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925857    3.300291   12.569249    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154182    1.117916   12.554187    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673491    2.912235   13.346277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880093    0.773179   13.384174    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395993    2.563573   14.141029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602124    0.382321   14.139546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085939    2.186062   15.018926    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278615   -0.009904   15.031815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800015    1.822236   15.814154    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585883    4.021152   15.788328    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510888    1.451040   16.603183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313606    3.664788   16.590576    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185490    1.094179   17.524491    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979440    3.314511   17.612678    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883733    0.722773   18.389870    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701393    2.911512   18.239489    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600916    0.363727   19.024533    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348269    2.568997   19.077857    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837746    4.365623   10.124328    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.707004    6.594130   10.117137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342406    6.272740   10.845266    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006626    5.851760   11.659777    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.717206    5.505709   12.553057    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.503407    5.150966   13.317460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.209099    4.786059   14.149059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659994    6.598426   15.033599    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859871    4.370851   15.028332    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416274    6.230445   15.792770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128044    5.886384   16.665457    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782769    5.478183   17.453717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452892    5.123281   18.203730    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.053650    4.791886   18.979477    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:39:47  -109.327614  -3.60
iter:   2 03:40:32  -109.727324  -3.51  -2.91
iter:   3 03:41:08  -109.310277  -3.71  -2.36
iter:   4 03:41:51  -109.289041  -4.72  -3.00
iter:   5 03:42:28  -109.288039c -5.58  -3.52
iter:   6 03:43:13  -109.287844c -5.88  -3.72
iter:   7 03:43:50  -109.287779c -5.87  -3.85
iter:   8 03:44:33  -109.287794c -6.17  -4.02c
iter:   9 03:45:09  -109.287774c -6.58  -4.16c
iter:  10 03:45:53  -109.287784c -6.84  -4.20c
iter:  11 03:46:34  -109.287724c -7.01  -4.26c
iter:  12 03:47:12  -109.287701c -7.00  -4.40c
iter:  13 03:47:57  -109.287684c -7.36  -4.51c
iter:  14 03:48:33  -109.287691c -7.46c -4.67c

Converged after 14 iterations.

Dipole moment: (-1.675390, 2.393672, -0.319567) |e|*Ang

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

Kinetic:       -190.337375
Potential:      +29.027140
External:        +0.000000
XC:             +55.737249
Entropy (-ST):   -2.061146
Local:           -2.684132
--------------------------
Free energy:   -110.318264
Extrapolated:  -109.287691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53248    1.45534
  0   283     -0.50680    1.34787
  0   284     -0.45879    1.12234
  0   285     -0.44183    1.03815

  1   282     -0.50012    1.31817
  1   283     -0.48114    1.23047
  1   284     -0.45130    1.08532
  1   285     -0.42566    0.95735


Fermi level: -0.43420

No gap

Forces in eV/Ang:
  0 Pd   -0.00382   -0.01556   -0.00884
  1 Pd    0.01576   -0.00442   -0.00620
  2 Pd    0.01108   -0.00158    0.00636
  3 Pd   -0.00749   -0.00383    0.01454
  4 Au    0.02070    0.02090    0.00866
  5 Au    0.00068    0.01656    0.00428
  6 Pd   -0.00564   -0.01515    0.00880
  7 Pd    0.00018   -0.01243   -0.01372
  8 Pd    0.00410    0.00488    0.00568
  9 Pd    0.00393   -0.00392    0.01531
 10 Au    0.02518    0.00724    0.00766
 11 Pd    0.01374    0.00293    0.00046
 12 Pd   -0.01531   -0.00090    0.00265
 13 Pd   -0.00059    0.00828    0.00292
 14 Pd   -0.01121    0.01225   -0.00067
 15 Pd   -0.00868    0.00532   -0.00173
 16 Pd   -0.00216    0.00340   -0.00950
 17 Pd   -0.00036   -0.00048   -0.00792
 18 Pd   -0.01125   -0.02205   -0.00314
 19 Au   -0.00640   -0.01528    0.00040
 20 Au   -0.00314    0.00470   -0.01409
 21 Pd   -0.00953    0.00160   -0.02345
 22 Pd    0.00268   -0.00439   -0.01897
 23 Au    0.00119   -0.00767   -0.00630
 24 Pd    0.00578   -0.01072    0.01461
 25 Pd   -0.00211   -0.00575    0.02318
 26 Pd    0.00012    0.00333   -0.00442
 27 Pd    0.01665    0.00754    0.00150
 28 Au    0.00743   -0.01665    0.01452
 29 Au    0.00410    0.00741   -0.00142
 30 Pd    0.00601    0.01100    0.00686
 31 Pd   -0.01715    0.00631    0.00648
 32 Pd   -0.02694   -0.00101    0.01052
 33 Pd   -0.00657    0.00296   -0.02279
 34 Pd   -0.00481    0.00654   -0.00077
 35 Pd   -0.00897   -0.01296   -0.00575
 36 Pd    0.01452    0.00907   -0.02018
 37 Pd    0.00090    0.00818   -0.00233

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.995    22.995   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.718   100.718   1.5% ||
Hamiltonian:                                19.502     0.091   0.0% |
 Atomic:                                     4.357     2.685   0.0% |
  XC Correction:                             1.672     1.672   0.0% |
 Calculate atomic Hamiltonians:              8.628     8.628   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 6.363     6.363   0.1% |
LCAO initialization:                        41.977     0.299   0.0% |
 LCAO eigensolver:                           3.884     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.125     0.125   0.0% |
  Orbital Layouts:                           0.270     0.270   0.0% |
  Potential matrix:                          3.418     3.418   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              36.875    36.875   0.5% |
 Set positions (LCAO WFS):                   0.920     0.242   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.442     0.442   0.0% |
  ST tci:                                    0.182     0.182   0.0% |
  mktci:                                     0.053     0.053   0.0% |
PWDescriptor:                                0.333     0.333   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6597.321   163.417   2.4% ||
 Davidson:                                5567.284  1100.452  16.1% |-----|
  Apply H:                                 527.522   516.445   7.6% |--|
   HMM T:                                   11.078    11.078   0.2% |
  Subspace diag:                           943.185     0.040   0.0% |
   calc_h_matrix:                          690.898   166.240   2.4% ||
    Apply H:                               524.658   513.402   7.5% |--|
     HMM T:                                 11.256    11.256   0.2% |
   diagonalize:                             20.735    20.735   0.3% |
   rotate_psi:                             231.513   231.513   3.4% ||
  calc. matrices:                         2054.829  1023.172  15.0% |-----|
   Apply H:                               1031.657  1009.630  14.8% |-----|
    HMM T:                                  22.027    22.027   0.3% |
  diagonalize:                             486.284   486.284   7.1% |--|
  rotate_psi:                              455.011   455.011   6.7% |--|
 Density:                                  510.711     0.008   0.0% |
  Atomic density matrices:                   1.639     1.639   0.0% |
  Mix:                                     207.709   207.709   3.0% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          301.231   301.223   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              330.305     1.873   0.0% |
  Atomic:                                   46.384    22.947   0.3% |
   XC Correction:                           23.437    23.437   0.3% |
  Calculate atomic Hamiltonians:           149.083   149.083   2.2% ||
  Communicate:                               0.521     0.521   0.0% |
  Poisson:                                   1.039     1.039   0.0% |
  XC 3D grid:                              131.405   131.405   1.9% ||
 Orthonormalize:                            25.604     0.004   0.0% |
  calc_s_matrix:                             4.441     4.441   0.1% |
  inverse-cholesky:                          0.433     0.433   0.0% |
  projections:                              14.353    14.353   0.2% |
  rotate_psi_s:                              6.372     6.372   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.394    43.394   0.6% |
-------------------------------------------------------------------
Total:                                              6826.275 100.0%

Memory usage: 892.08 MiB
Date: Mon Mar 27 03:48:45 2023
