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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 03:10:52 2023
Arch:   x86_64
Pid:    89012
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: 173.41 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Au                   
             Pd     Au             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           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 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     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 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:12:38  -145.484599
iter:   2 03:13:18  -135.294977  -1.29  -1.20
iter:   3 03:14:01  -136.502794  -1.48  -1.27
iter:   4 03:14:44  -152.616067  -0.95  -1.28
iter:   5 03:15:24  -129.977507  -0.67  -1.27
iter:   6 03:16:04  -118.515729  -1.72  -1.67
iter:   7 03:16:45  -113.891512  -1.75  -1.76
iter:   8 03:17:26  -113.287476  -2.29  -1.82
iter:   9 03:18:07  -112.904826  -2.06  -1.93
iter:  10 03:18:47  -112.617357  -2.82  -2.07
iter:  11 03:19:28  -112.382874  -3.17  -2.10
iter:  12 03:20:09  -112.136294  -3.00  -2.18
iter:  13 03:20:49  -112.024015  -2.97  -2.26
iter:  14 03:21:30  -112.008367c -3.16  -2.39
iter:  15 03:22:11  -112.064453c -3.73  -2.52
iter:  16 03:22:53  -111.957645c -3.48  -2.54
iter:  17 03:23:34  -111.946878c -3.85  -2.81
iter:  18 03:24:14  -111.940677c -4.35  -3.02
iter:  19 03:24:55  -111.941478c -4.52  -3.25
iter:  20 03:25:36  -111.941025c -5.15  -3.44
iter:  21 03:26:17  -111.941314c -5.47  -3.50
iter:  22 03:26:56  -111.941455c -5.37  -3.61
iter:  23 03:27:38  -111.941592c -5.91  -3.58
iter:  24 03:28:20  -111.941187c -6.23  -3.72
iter:  25 03:29:02  -111.941027c -6.12  -3.88
iter:  26 03:29:42  -111.940767c -6.28  -4.01c
iter:  27 03:30:23  -111.940824c -6.81  -4.15c
iter:  28 03:31:05  -111.940679c -6.76  -4.21c
iter:  29 03:31:47  -111.940826c -6.99  -4.31c
iter:  30 03:32:26  -111.940709c -7.27  -4.37c
iter:  31 03:32:57  -111.940801c -7.38  -4.33c
iter:  32 03:33:28  -111.940839c -7.54c -4.52c

Converged after 32 iterations.

Dipole moment: (1.243066, 0.531725, -0.033179) |e|*Ang

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

Kinetic:       -184.241854
Potential:      +22.249234
External:        +0.000000
XC:             +53.683357
Entropy (-ST):   -2.105402
Local:           -2.578875
--------------------------
Free energy:   -112.993540
Extrapolated:  -111.940839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43465    1.47421
  0   288     -0.41016    1.37396
  0   289     -0.37816    1.22890
  0   290     -0.34944    1.08917

  1   287     -0.41252    1.38405
  1   288     -0.39569    1.31013
  1   289     -0.36528    1.16705
  1   290     -0.33091    0.99674


Fermi level: -0.33156

No gap

Forces in eV/Ang:
  0 Au    0.06941    0.15244    0.12385
  1 Pd    0.07815    0.00451    0.37077
  2 Pd    0.09352   -0.05605    0.14137
  3 Pd   -0.01798    0.06421    0.09830
  4 Pd   -0.02118   -0.11125   -0.14121
  5 Pd   -0.05842    0.20172   -0.20612
  6 Pd   -0.09103    0.00408   -0.07160
  7 Pd   -0.02356    0.15511   -0.18001
  8 Pd    0.12012    0.03650   -0.09366
  9 Pd   -0.02082   -0.05188   -0.11826
 10 Pd   -0.20196    0.20251   -0.05293
 11 Pd    0.02302    0.01789    0.08901
 12 Au   -0.01451    0.28560   -0.28987
 13 Au   -0.24207   -0.30299   -0.24455
 14 Au    0.23082   -0.03492    0.07617
 15 Pd    0.18807    0.06877   -0.13101
 16 Pd   -0.12850    0.12221    0.04957
 17 Pd   -0.08517    0.22149    0.10909
 18 Au    0.17714    0.48117    0.63146
 19 Pd    0.00684    0.11693    0.42532
 20 Pd    0.32340    0.00890    0.14555
 21 Pd    0.09143   -0.12113    0.07059
 22 Pd   -0.17378    0.02138   -0.09957
 23 Pd   -0.11462    0.21259   -0.17032
 24 Au   -0.04577   -0.26429   -0.23127
 25 Pd    0.10165    0.06561    0.05884
 26 Au    0.01994   -0.06475   -0.41014
 27 Pd   -0.22390   -0.14904   -0.13577
 28 Pd    0.14209   -0.04488    0.15488
 29 Pd   -0.02180   -0.12239    0.18563
 30 Pd   -0.13330    0.05821    0.00198
 31 Pd    0.28295   -0.32289   -0.19922
 32 Pd    0.04143    0.03528   -0.26068
 33 Pd    0.05315   -0.16358   -0.00057
 34 Pd   -0.30577   -0.27706    0.00819
 35 Au    0.26372   -0.27393    0.64419
 36 Pd    0.16272   -0.10027   -0.06142
 37 Pd   -0.22471   -0.04776   -0.37475
 38 Au   -0.32493   -0.02099    0.13145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286590    0.015244   10.081399    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082297    2.198663   10.106091    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596752    4.024450   10.902376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790770    1.838265   10.898069    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277531    3.652561   11.693343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478974    1.485647   11.686853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962795    3.297726   12.519530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174709    1.114617   12.508689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701996    2.934599   13.336549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893069    0.727550   13.334089    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362037    2.584832   14.159847    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589702    0.368157   14.174041    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073030    2.226772   14.955378    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255442   -0.030299   14.959911    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.815649    1.828352   15.811208    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606207    4.036933   15.790490    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471967    1.477696   16.627773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271132    3.685836   16.633724    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194779    1.147223   17.505187    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972581    3.309011   17.484573    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927491    0.733627   18.275821    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699126    2.918837   18.268325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570022    0.368507   19.070535    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370771    2.585840   19.063460    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864737    4.369995   10.045887    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674311    6.601197   10.074898    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384226    6.221792   10.847225    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052092    5.846995   11.693887    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780940    5.491042   12.542178    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482636    5.116922   13.364478    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163735    4.768614   14.165338    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.692441    6.562347   14.964444    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873457    4.399952   14.958297    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387548    6.211909   15.803533    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.043904    5.834193   16.623634    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.793102    5.468137   17.506460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501088    5.119134   18.255125    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154595    4.758017   19.043016    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.939405    6.958906   19.093636    ( 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 03:34:23  -115.797086  -1.47
iter:   2 03:34:55  -118.382907  -1.86  -1.96
iter:   3 03:35:27  -114.820957  -2.11  -1.82
iter:   4 03:36:00  -112.430177  -2.69  -2.02
iter:   5 03:36:32  -112.311604  -3.02  -2.45
iter:   6 03:37:05  -112.223286c -3.23  -2.54
iter:   7 03:37:38  -112.179195c -3.56  -2.71
iter:   8 03:38:11  -112.172415c -3.92  -2.89
iter:   9 03:38:43  -112.178837c -4.54  -3.00
iter:  10 03:39:16  -112.168186c -4.70  -2.94
iter:  11 03:39:48  -112.164078c -4.67  -3.11
iter:  12 03:40:21  -112.164670c -4.72  -3.27
iter:  13 03:40:54  -112.164525c -5.31  -3.37
iter:  14 03:41:26  -112.164459c -5.26  -3.50
iter:  15 03:41:59  -112.164942c -5.12  -3.60
iter:  16 03:42:32  -112.164026c -5.76  -3.64
iter:  17 03:43:04  -112.163876c -6.07  -3.67
iter:  18 03:43:36  -112.163717c -6.09  -3.84
iter:  19 03:44:09  -112.163494c -6.28  -3.92
iter:  20 03:44:42  -112.163470c -6.71  -3.99
iter:  21 03:45:14  -112.163388c -6.65  -4.04c
iter:  22 03:45:46  -112.163683c -6.63  -4.08c
iter:  23 03:46:19  -112.163445c -6.64  -4.05c
iter:  24 03:46:52  -112.163513c -7.02  -4.19c
iter:  25 03:47:25  -112.163570c -7.00  -4.30c
iter:  26 03:47:57  -112.163528c -7.22  -4.45c
iter:  27 03:48:30  -112.163536c -7.35  -4.49c
iter:  28 03:49:03  -112.163473c -7.45c -4.61c

Converged after 28 iterations.

Dipole moment: (-0.462402, 0.997998, -0.088541) |e|*Ang

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

Kinetic:       -192.690098
Potential:      +29.715397
External:        +0.000000
XC:             +54.451221
Entropy (-ST):   -2.106806
Local:           -2.586590
--------------------------
Free energy:   -113.216876
Extrapolated:  -112.163473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43659    1.45355
  0   288     -0.41868    1.37963
  0   289     -0.38538    1.22899
  0   290     -0.35463    1.07919

  1   287     -0.41950    1.38312
  1   288     -0.40260    1.30878
  1   289     -0.37255    1.16736
  1   290     -0.33382    0.97531


Fermi level: -0.33876

No gap

Forces in eV/Ang:
  0 Au    0.05788    0.03407    0.08336
  1 Pd    0.05385   -0.00410    0.14448
  2 Pd    0.01817    0.04257    0.04054
  3 Pd    0.03062    0.01782    0.05271
  4 Pd   -0.06367    0.01128   -0.09500
  5 Pd   -0.04703    0.02566   -0.11364
  6 Pd    0.01901    0.10337   -0.04877
  7 Pd   -0.10620   -0.01620    0.07140
  8 Pd   -0.02518   -0.06164   -0.01219
  9 Pd    0.05888   -0.02190   -0.01076
 10 Pd    0.00001   -0.04054    0.00226
 11 Pd   -0.06826   -0.00818   -0.12088
 12 Au   -0.07083   -0.11113    0.15406
 13 Au    0.10477    0.16715    0.13580
 14 Au   -0.11698    0.05592   -0.00833
 15 Pd   -0.03135    0.00393    0.03177
 16 Pd    0.17251   -0.02524    0.00243
 17 Pd    0.00141   -0.08741   -0.10704
 18 Au    0.18825   -0.04614    0.09006
 19 Pd    0.11864    0.02986    0.14607
 20 Pd    0.10139   -0.05336    0.02357
 21 Pd    0.04778   -0.06078    0.07906
 22 Pd   -0.06083    0.03526   -0.03094
 23 Pd   -0.13616    0.08709    0.00077
 24 Au    0.03894   -0.00753   -0.10384
 25 Pd    0.00803   -0.06927    0.04073
 26 Au    0.03805   -0.03772   -0.18288
 27 Pd   -0.10105   -0.07863   -0.19017
 28 Pd   -0.00998   -0.02182   -0.13021
 29 Pd    0.11517    0.03490   -0.11394
 30 Pd   -0.12798   -0.01411   -0.07901
 31 Pd   -0.08979    0.08967    0.12586
 32 Pd    0.07300   -0.00703    0.08992
 33 Pd    0.01951   -0.00338   -0.01898
 34 Pd    0.15966    0.04838   -0.05073
 35 Au    0.01578    0.06339    0.24344
 36 Pd    0.03936   -0.01728    0.00651
 37 Pd   -0.13268   -0.00734   -0.10974
 38 Au   -0.29110   -0.04368    0.01553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.294530    0.022558   10.093400    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090006    2.198323   10.130585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600942    4.027756   10.910133    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793676    1.841723   10.906131    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270103    3.651156   11.679664    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472475    1.493213   11.669611    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962710    3.309070   12.512529    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162597    1.116525   12.512197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702099    2.928756   13.333006    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898983    0.723939   13.330119    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357258    2.585213   14.158841    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582820    0.367691   14.162995    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064980    2.221439   14.965281    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261113   -0.019282   14.968899    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808383    1.833609   15.812104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607247    4.038988   15.790846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487696    1.477841   16.629210    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269270    3.681567   16.624660    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219454    1.153591   17.529930    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985652    3.315028   17.510532    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946176    0.728032   18.281830    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706489    2.909357   18.278598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559291    0.372849   19.064813    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353244    2.600347   19.059513    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867890    4.362922   10.029116    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677590    6.595212   10.080722    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388838    6.216156   10.817621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035799    5.834913   11.669983    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783216    5.487606   12.531675    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494651    5.117824   13.356474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146655    4.768456   14.156789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689368    6.564463   14.973423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882379    4.400023   14.961912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390929    6.207670   15.801455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.054040    5.832900   16.618309    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801059    5.468552   17.548192    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.509222    5.114882   18.254379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134841    4.756088   19.022208    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.900043    6.953657   19.098436    ( 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 03:49:51  -113.695016  -2.10
iter:   2 03:50:24  -121.240044  -1.90  -2.14
iter:   3 03:50:57  -113.028287  -2.31  -1.78
iter:   4 03:51:30  -112.347448  -2.98  -2.32
iter:   5 03:52:02  -112.265934  -3.54  -2.69
iter:   6 03:52:35  -112.267621c -4.08  -2.90
iter:   7 03:53:08  -112.246116c -4.46  -2.91
iter:   8 03:53:40  -112.242283c -4.41  -3.14
iter:   9 03:54:12  -112.241720c -4.95  -3.32
iter:  10 03:54:45  -112.242721c -5.17  -3.44
iter:  11 03:55:18  -112.240947c -5.24  -3.47
iter:  12 03:55:51  -112.240766c -5.70  -3.68
iter:  13 03:56:22  -112.240710c -5.94  -3.80
iter:  14 03:56:55  -112.240568c -6.02  -3.94
iter:  15 03:57:28  -112.240752c -6.12  -4.10c
iter:  16 03:58:00  -112.240628c -6.70  -4.16c
iter:  17 03:58:32  -112.240638c -6.92  -4.29c
iter:  18 03:59:05  -112.240719c -7.07  -4.34c
iter:  19 03:59:38  -112.240660c -7.22  -4.34c
iter:  20 04:00:10  -112.240669c -7.30  -4.47c
iter:  21 04:00:42  -112.240671c -7.54c -4.57c

Converged after 21 iterations.

Dipole moment: (-0.381958, 0.213306, 0.004165) |e|*Ang

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

Kinetic:       -194.324422
Potential:      +30.982267
External:        +0.000000
XC:             +54.726764
Entropy (-ST):   -2.100188
Local:           -2.575186
--------------------------
Free energy:   -113.290765
Extrapolated:  -112.240671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44062    1.44753
  0   288     -0.42336    1.37591
  0   289     -0.39285    1.23812
  0   290     -0.36212    1.08889

  1   287     -0.42391    1.37830
  1   288     -0.40893    1.31236
  1   289     -0.37538    1.15419
  1   290     -0.33841    0.97056


Fermi level: -0.34430

No gap

Forces in eV/Ang:
  0 Au    0.04830    0.00008    0.01374
  1 Pd    0.04433   -0.01841    0.04449
  2 Pd   -0.02215    0.03903   -0.02151
  3 Pd    0.01592    0.00054    0.00750
  4 Pd   -0.03519   -0.00926   -0.05871
  5 Pd   -0.01918   -0.03164   -0.05129
  6 Pd   -0.00351    0.05491    0.09295
  7 Pd   -0.04973   -0.02745    0.13773
  8 Pd   -0.02743   -0.00106    0.04052
  9 Pd   -0.01785   -0.00284    0.02166
 10 Pd   -0.01193   -0.05990   -0.03866
 11 Pd    0.00999    0.00106   -0.08670
 12 Au    0.03325   -0.00503    0.07425
 13 Au    0.01992   -0.01089    0.01449
 14 Au   -0.02552    0.01316    0.01059
 15 Pd   -0.07390    0.00169    0.03731
 16 Pd    0.06139   -0.04922   -0.03131
 17 Pd    0.06302   -0.09374   -0.09594
 18 Au    0.08640   -0.06417    0.12052
 19 Pd    0.08942    0.02436    0.05559
 20 Pd    0.01960   -0.04408   -0.00307
 21 Pd    0.00153   -0.00381    0.00753
 22 Pd    0.00026    0.00718   -0.02358
 23 Pd   -0.04225   -0.02190    0.01955
 24 Au    0.05358    0.03224   -0.07633
 25 Pd   -0.01014   -0.04440    0.01658
 26 Au    0.01573    0.00156   -0.13080
 27 Pd   -0.00532   -0.00135   -0.04028
 28 Pd   -0.06296    0.02179   -0.03427
 29 Pd   -0.01296    0.05673   -0.08212
 30 Pd    0.07015    0.00444   -0.06133
 31 Pd   -0.05535    0.03706    0.08906
 32 Pd   -0.01104    0.01468    0.07338
 33 Pd    0.02443    0.05570   -0.04995
 34 Pd    0.15559    0.03484   -0.06597
 35 Au   -0.01026    0.08093    0.13055
 36 Pd   -0.03677    0.01625   -0.00959
 37 Pd   -0.06650   -0.00954   -0.03980
 38 Au   -0.21274   -0.00414   -0.01537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307646    0.028615   10.103510    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102486    2.195122   10.155995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600758    4.034987   10.912556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797447    1.844540   10.912885    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260262    3.647046   11.660852    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465158    1.494849   11.649268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960539    3.323818   12.523736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148034    1.115400   12.534143    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699529    2.926420   13.336605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898416    0.720870   13.329909    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349564    2.578669   14.150924    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581633    0.367951   14.144577    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066545    2.222876   14.977660    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263093   -0.021009   14.971491    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804508    1.837744   15.815609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598402    4.041409   15.795122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503385    1.471639   16.625429    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277618    3.667407   16.605956    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248778    1.153865   17.572728    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007108    3.323979   17.539436    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.963817    0.718065   18.286617    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711784    2.902169   18.285937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551311    0.376486   19.056426    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335841    2.607110   19.058076    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877686    4.360566   10.004333    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679144    6.585962   10.087286    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394026    6.212652   10.774511    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023391    5.826437   11.649530    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776033    5.488908   12.523503    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497791    5.125790   13.341905    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148179    4.770115   14.142382    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683312    6.566294   14.989401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885443    4.403137   14.971653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397567    6.212329   15.792002    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080034    5.833512   16.604752    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.807548    5.477830   17.600965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.509602    5.113923   18.251365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110418    4.752751   18.999273    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.839867    6.950111   19.100329    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:01:32  -113.019588  -2.03
iter:   2 04:02:05  -112.933779  -2.38  -2.25
iter:   3 04:02:37  -113.050977c -2.91  -2.37
iter:   4 04:03:10  -112.334164  -3.39  -2.25
iter:   5 04:03:43  -112.305641  -4.17  -2.83
iter:   6 04:04:16  -112.301732c -4.25  -3.02
iter:   7 04:04:48  -112.298357c -4.42  -3.11
iter:   8 04:05:21  -112.297346c -4.73  -3.26
iter:   9 04:05:54  -112.296596c -4.88  -3.38
iter:  10 04:06:27  -112.296593c -5.13  -3.59
iter:  11 04:06:59  -112.297883c -5.56  -3.63
iter:  12 04:07:32  -112.296242c -5.75  -3.55
iter:  13 04:08:04  -112.296121c -5.69  -3.83
iter:  14 04:08:37  -112.296006c -6.19  -4.02c
iter:  15 04:09:09  -112.295975c -6.31  -4.09c
iter:  16 04:09:41  -112.295995c -6.64  -4.17c
iter:  17 04:10:14  -112.295927c -6.79  -4.22c
iter:  18 04:10:46  -112.296024c -6.89  -4.10c
iter:  19 04:11:19  -112.296019c -7.07  -4.31c
iter:  20 04:11:52  -112.296021c -7.12  -4.43c
iter:  21 04:12:25  -112.296026c -7.30  -4.56c
iter:  22 04:12:57  -112.296016c -7.49c -4.64c

Converged after 22 iterations.

Dipole moment: (0.269713, -0.006888, 0.029225) |e|*Ang

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

Kinetic:       -196.501505
Potential:      +32.729037
External:        +0.000000
XC:             +55.078348
Entropy (-ST):   -2.088773
Local:           -2.557509
--------------------------
Free energy:   -113.340402
Extrapolated:  -112.296016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45086    1.45235
  0   288     -0.43229    1.37550
  0   289     -0.40418    1.24890
  0   290     -0.37232    1.09467

  1   287     -0.43120    1.37079
  1   288     -0.41826    1.31373
  1   289     -0.38009    1.13301
  1   290     -0.34612    0.96398


Fermi level: -0.35333

No gap

Forces in eV/Ang:
  0 Au    0.03162   -0.00287   -0.02410
  1 Pd    0.04102   -0.00802    0.01477
  2 Pd   -0.03687    0.00450   -0.03765
  3 Pd   -0.02565    0.01322   -0.00500
  4 Pd   -0.00244   -0.00521   -0.00837
  5 Pd    0.00320   -0.03412   -0.00856
  6 Pd    0.01110   -0.01473    0.02445
  7 Pd    0.01782    0.00860    0.04794
  8 Pd   -0.02035    0.04996    0.02942
  9 Pd   -0.02612    0.00272    0.01827
 10 Pd    0.00633    0.02448   -0.02467
 11 Pd    0.00278   -0.00880   -0.06296
 12 Au    0.03346   -0.02086    0.07111
 13 Au    0.02150   -0.00165   -0.00035
 14 Au    0.04209   -0.03406    0.00096
 15 Pd   -0.00010    0.01636    0.02152
 16 Pd    0.00927   -0.01737   -0.03675
 17 Pd    0.02643   -0.01791   -0.03060
 18 Au   -0.01978    0.01058    0.03742
 19 Pd    0.01299    0.00272   -0.00104
 20 Pd   -0.02631   -0.00297   -0.00040
 21 Pd   -0.02017    0.04165   -0.02520
 22 Pd   -0.01784   -0.02662   -0.03251
 23 Pd    0.03412   -0.03931    0.00143
 24 Au    0.01187   -0.00354    0.01472
 25 Pd   -0.00243    0.02043    0.00187
 26 Au   -0.00478    0.01378   -0.03582
 27 Pd    0.03296    0.01126   -0.00011
 28 Pd   -0.04771    0.00425    0.03311
 29 Pd   -0.04098    0.02845   -0.01177
 30 Pd    0.02390   -0.01682   -0.02351
 31 Pd   -0.02400    0.00344    0.03683
 32 Pd    0.01263    0.00896    0.07231
 33 Pd    0.04392   -0.02552   -0.06015
 34 Pd    0.03935   -0.00828   -0.01114
 35 Au   -0.04125    0.05326    0.04182
 36 Pd   -0.03047   -0.00157   -0.04235
 37 Pd   -0.01440   -0.04190   -0.00715
 38 Au   -0.05139    0.01233    0.03791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314984    0.030474   10.103929    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110889    2.193534   10.165923    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596775    4.037104   10.909454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795191    1.847235   10.914597    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257303    3.645325   11.654625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463392    1.492136   11.642189    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961408    3.325914   12.527691    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146226    1.116802   12.544039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696747    2.931638   13.340308    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895751    0.720144   13.331466    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348107    2.581044   14.146257    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580938    0.366856   14.132261    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069971    2.220288   14.989497    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266455   -0.020609   14.972624    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808621    1.834763   15.816565    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597348    4.044262   15.798381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509004    1.468628   16.620424    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281977    3.662586   16.597961    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254703    1.156880   17.588922    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014058    3.326805   17.548240    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966427    0.715304   18.288393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711236    2.904785   18.285438    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546042    0.374336   19.050008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334760    2.605518   19.057217    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881164    4.358366    9.999459    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679693    6.586319   10.089477    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394925    6.212964   10.758217    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022979    5.824621   11.642764    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769338    5.489146   12.525213    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494659    5.130630   13.337248    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149031    4.768352   14.135891    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679349    6.566760   14.997559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888768    4.404861   14.982438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404750    6.209076   15.782553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090167    5.831935   16.600388    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804911    5.485701   17.621601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507145    5.112848   18.245316    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.101561    4.746576   18.991191    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.817620    6.950358   19.106268    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:13:46  -112.352043  -2.82
iter:   2 04:14:19  -112.340401  -3.50  -2.88
iter:   3 04:14:51  -112.338729c -4.08  -3.01
iter:   4 04:15:24  -112.314227c -4.46  -2.92
iter:   5 04:15:57  -112.310200c -4.98  -3.27
iter:   6 04:16:29  -112.309290c -5.02  -3.45
iter:   7 04:17:02  -112.308931c -5.24  -3.60
iter:   8 04:17:34  -112.308921c -5.54  -3.74
iter:   9 04:18:06  -112.308908c -5.79  -3.90
iter:  10 04:18:39  -112.309242c -5.99  -4.00
iter:  11 04:19:11  -112.308819c -6.33  -3.95
iter:  12 04:19:43  -112.308930c -6.41  -4.01c
iter:  13 04:20:15  -112.308837c -6.55  -4.23c
iter:  14 04:20:48  -112.308803c -6.82  -4.40c
iter:  15 04:21:20  -112.308758c -6.98  -4.49c
iter:  16 04:21:52  -112.308739c -7.34  -4.58c
iter:  17 04:22:25  -112.308795c -7.63c -4.64c

Converged after 17 iterations.

Dipole moment: (0.768693, -0.171674, 0.050080) |e|*Ang

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

Kinetic:       -196.837477
Potential:      +32.959551
External:        +0.000000
XC:             +55.161159
Entropy (-ST):   -2.084481
Local:           -2.549788
--------------------------
Free energy:   -113.351035
Extrapolated:  -112.308795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45485    1.45689
  0   288     -0.43622    1.38016
  0   289     -0.40738    1.25058
  0   290     -0.37621    1.09988

  1   287     -0.43335    1.36783
  1   288     -0.42119    1.31411
  1   289     -0.38091    1.12306
  1   290     -0.34803    0.95930


Fermi level: -0.35617

No gap

Forces in eV/Ang:
  0 Au    0.02230    0.00173   -0.01315
  1 Pd    0.00318   -0.00545   -0.00973
  2 Pd   -0.01462   -0.00641   -0.01805
  3 Pd    0.00735    0.00078    0.00396
  4 Pd   -0.00443    0.00131   -0.00541
  5 Pd    0.00716   -0.00444   -0.00077
  6 Pd   -0.00006   -0.01561    0.04637
  7 Pd    0.01512    0.01380    0.00167
  8 Pd   -0.00156    0.02589    0.00536
  9 Pd   -0.01670    0.00741    0.01479
 10 Pd    0.00290    0.01659   -0.02208
 11 Pd    0.02319    0.00232   -0.04160
 12 Au    0.04322    0.00082    0.02353
 13 Au   -0.01776   -0.00864   -0.01111
 14 Au    0.04135   -0.03593    0.00455
 15 Pd    0.00722    0.00390    0.01212
 16 Pd   -0.01400   -0.00363   -0.01915
 17 Pd    0.00405    0.00811    0.00056
 18 Au   -0.03597    0.01389    0.02064
 19 Pd   -0.00144   -0.01662   -0.01146
 20 Pd   -0.01860    0.01398   -0.01935
 21 Pd   -0.00269    0.01592   -0.02721
 22 Pd   -0.01608   -0.01856   -0.04915
 23 Pd    0.00371   -0.02974   -0.01016
 24 Au    0.00207    0.01588    0.02516
 25 Pd   -0.00488    0.01136    0.00511
 26 Au   -0.00870   -0.00099   -0.00567
 27 Pd    0.03158    0.01212    0.00736
 28 Pd   -0.02406    0.00235    0.02345
 29 Pd   -0.03596    0.00765   -0.01931
 30 Pd    0.04356   -0.01654   -0.02089
 31 Pd    0.00738    0.00307    0.02678
 32 Pd   -0.00402   -0.01873    0.03310
 33 Pd    0.02547   -0.00969   -0.03176
 34 Pd   -0.01272   -0.00026    0.02147
 35 Au   -0.03514    0.03484    0.02462
 36 Pd   -0.01708   -0.00787   -0.03792
 37 Pd    0.00783   -0.02498   -0.00341
 38 Au   -0.01100    0.00484    0.03963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.322669    0.032180   10.103246    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115878    2.191871   10.171019    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593021    4.037551   10.905865    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795849    1.848806   10.916779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254394    3.644748   11.649526    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463066    1.490775   11.637188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961840    3.325768   12.536514    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146372    1.119541   12.549617    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695092    2.937297   13.342598    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892553    0.720678   13.334284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347609    2.584280   14.140526    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583635    0.366704   14.118692    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077633    2.218394   14.999995    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265987   -0.020300   14.972650    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.815834    1.828399   15.817758    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597671    4.046244   15.802045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511262    1.466456   16.615214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284603    3.660760   16.593168    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254303    1.160287   17.601589    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018565    3.325946   17.552736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966328    0.715586   18.286508    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711302    2.907507   18.281941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540234    0.370934   19.038758    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332891    2.601347   19.055047    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.883581    4.359649    9.999545    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679346    6.587371   10.091876    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394457    6.212382   10.747084    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026308    5.824625   11.638423    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762487    5.489381   12.528216    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488864    5.134365   13.330731    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154946    4.764879   14.128586    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677988    6.568210   15.006900    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890418    4.402586   14.993298    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412287    6.206092   15.773033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094482    5.831547   16.601150    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798686    5.495312   17.638705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503936    5.110831   18.236609    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.096881    4.739757   18.985183    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.801604    6.950659   19.115478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:23:14  -112.475160  -2.87
iter:   2 04:23:45  -115.356408  -2.65  -2.58
iter:   3 04:24:15  -112.383771  -3.04  -2.00
iter:   4 04:24:46  -112.321199  -3.91  -2.85
iter:   5 04:25:19  -112.317685c -4.56  -3.32
iter:   6 04:25:51  -112.317570c -5.17  -3.45
iter:   7 04:26:32  -112.316534c -5.09  -3.53
iter:   8 04:27:18  -112.316248c -5.70  -3.73
iter:   9 04:28:02  -112.316592c -5.91  -3.88
iter:  10 04:28:47  -112.316250c -6.08  -3.93
iter:  11 04:29:34  -112.316328c -6.36  -4.05c
iter:  12 04:30:20  -112.316314c -6.50  -4.18c
iter:  13 04:31:06  -112.316236c -6.63  -4.31c
iter:  14 04:31:51  -112.316275c -7.07  -4.49c
iter:  15 04:32:37  -112.316217c -7.32  -4.46c
iter:  16 04:33:21  -112.316223c -7.49c -4.58c

Converged after 16 iterations.

Dipole moment: (1.293780, -0.248577, 0.059657) |e|*Ang

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

Kinetic:       -196.914574
Potential:      +33.001143
External:        +0.000000
XC:             +55.186315
Entropy (-ST):   -2.082020
Local:           -2.548098
--------------------------
Free energy:   -113.357233
Extrapolated:  -112.316223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45816    1.46304
  0   288     -0.43796    1.38012
  0   289     -0.40943    1.25198
  0   290     -0.37975    1.10871

  1   287     -0.43464    1.36582
  1   288     -0.42297    1.31424
  1   289     -0.38065    1.11318
  1   290     -0.34897    0.95530


Fermi level: -0.35792

No gap

Forces in eV/Ang:
  0 Au    0.00268    0.00413   -0.00986
  1 Pd   -0.00058    0.01609   -0.00820
  2 Pd   -0.00067   -0.00321   -0.00498
  3 Pd    0.00286   -0.00073    0.00986
  4 Pd    0.00851    0.01240   -0.00559
  5 Pd    0.01045    0.00615   -0.00213
  6 Pd    0.00213   -0.01628   -0.00167
  7 Pd    0.01009    0.01439   -0.01308
  8 Pd    0.00699    0.00031    0.00255
  9 Pd    0.00567   -0.00213    0.00377
 10 Pd    0.01475    0.01691    0.00432
 11 Pd    0.00998   -0.00256   -0.01166
 12 Au   -0.00421   -0.00558    0.00188
 13 Au   -0.00780   -0.00657    0.00676
 14 Au    0.03525   -0.01554   -0.01365
 15 Pd    0.00114    0.00484   -0.01341
 16 Pd   -0.00201    0.01059   -0.01478
 17 Pd   -0.00403    0.00808    0.00016
 18 Au   -0.03708    0.00492    0.00126
 19 Pd   -0.00724   -0.00647   -0.00770
 20 Pd   -0.01886    0.00907   -0.01057
 21 Pd   -0.00311    0.01144   -0.01333
 22 Pd    0.00211   -0.01447   -0.02738
 23 Pd   -0.01562   -0.00762   -0.00564
 24 Au   -0.01317    0.00116    0.03083
 25 Pd    0.00608    0.00711    0.01163
 26 Au   -0.00107   -0.00751    0.01631
 27 Pd    0.00685    0.00278   -0.00051
 28 Pd    0.00258    0.00614    0.02761
 29 Pd   -0.00167    0.00314    0.00489
 30 Pd    0.00700   -0.00185    0.00387
 31 Pd    0.00088   -0.02202    0.00936
 32 Pd    0.00811    0.00656    0.01754
 33 Pd    0.00407   -0.01780   -0.03028
 34 Pd   -0.01991   -0.00052    0.02071
 35 Au   -0.01940   -0.00040    0.00811
 36 Pd   -0.00588   -0.00175   -0.01616
 37 Pd    0.01435   -0.01107    0.00994
 38 Au    0.00296    0.00145    0.03557

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.661    14.661   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.591    65.591   1.3% ||
Hamiltonian:                                11.505     0.044   0.0% |
 Atomic:                                     3.930     2.989   0.1% |
  XC Correction:                             0.941     0.941   0.0% |
 Calculate atomic Hamiltonians:              4.204     4.204   0.1% |
 Communicate:                                0.130     0.130   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 3.162     3.162   0.1% |
LCAO initialization:                        57.768     0.374   0.0% |
 LCAO eigensolver:                           3.950     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.248     0.248   0.0% |
  Orbital Layouts:                           0.226     0.226   0.0% |
  Potential matrix:                          3.404     3.404   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              52.436    52.436   1.1% |
 Set positions (LCAO WFS):                   1.009     0.232   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.505     0.505   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.466     0.466   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                                4787.022    11.649   0.2% |
 Davidson:                                4168.926   804.535  16.2% |-----|
  Apply H:                                 443.411   434.789   8.8% |---|
   HMM T:                                    8.622     8.622   0.2% |
  Subspace diag:                           733.579     0.031   0.0% |
   calc_h_matrix:                          545.331   107.822   2.2% ||
    Apply H:                               437.509   428.399   8.6% |--|
     HMM T:                                  9.109     9.109   0.2% |
   diagonalize:                             15.801    15.801   0.3% |
   rotate_psi:                             172.416   172.416   3.5% ||
  calc. matrices:                         1545.100   674.506  13.6% |----|
   Apply H:                                870.594   853.708  17.2% |------|
    HMM T:                                  16.886    16.886   0.3% |
  diagonalize:                             332.254   332.254   6.7% |--|
  rotate_psi:                              310.047   310.047   6.2% |-|
 Density:                                  362.763     0.006   0.0% |
  Atomic density matrices:                   1.301     1.301   0.0% |
  Mix:                                     143.271   143.271   2.9% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          218.067   218.061   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              228.557     1.384   0.0% |
  Atomic:                                   40.264    19.222   0.4% |
   XC Correction:                           21.041    21.041   0.4% |
  Calculate atomic Hamiltonians:           112.480   112.480   2.3% ||
  Communicate:                               0.391     0.391   0.0% |
  Poisson:                                   0.855     0.855   0.0% |
  XC 3D grid:                               73.184    73.184   1.5% ||
 Orthonormalize:                            15.126     0.002   0.0% |
  calc_s_matrix:                             2.321     2.321   0.0% |
  inverse-cholesky:                          0.243     0.243   0.0% |
  projections:                               8.618     8.618   0.2% |
  rotate_psi_s:                              3.941     3.941   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.325    26.325   0.5% |
-------------------------------------------------------------------
Total:                                              4963.390 100.0%

Memory usage: 946.13 MiB
Date: Mon Mar 27 04:33:36 2023
