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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 07:32:41 2023
Arch:   x86_64
Pid:    96899
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: -8007837.612181

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: 174.00 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 07:34:56  -146.874568
iter:   2 07:35:45  -141.256870  -1.26  -1.20
iter:   3 07:36:33  -144.278927  -1.57  -1.24
iter:   4 07:37:18  -135.728832  -1.44  -1.23
iter:   5 07:38:04  -127.752048  -0.73  -1.29
iter:   6 07:38:52  -122.063759  -1.21  -1.55
iter:   7 07:39:40  -116.256205  -1.85  -1.76
iter:   8 07:40:27  -114.315463  -2.10  -1.82
iter:   9 07:41:11  -113.639975  -2.22  -1.91
iter:  10 07:41:58  -114.041396  -2.26  -2.02
iter:  11 07:42:44  -113.165149  -3.06  -2.08
iter:  12 07:43:40  -113.124738  -3.40  -2.15
iter:  13 07:44:42  -113.049575c -3.09  -2.19
iter:  14 07:45:31  -112.852785c -2.90  -2.23
iter:  15 07:46:20  -112.781070c -3.22  -2.40
iter:  16 07:47:05  -112.735158c -3.61  -2.52
iter:  17 07:47:54  -112.715400c -3.98  -2.68
iter:  18 07:48:42  -112.717915c -3.95  -2.83
iter:  19 07:49:28  -112.705534c -4.22  -2.93
iter:  20 07:50:16  -112.707593c -4.77  -3.18
iter:  21 07:51:06  -112.703236c -5.00  -3.27
iter:  22 07:51:55  -112.704265c -5.42  -3.56
iter:  23 07:52:43  -112.703063c -5.63  -3.56
iter:  24 07:53:29  -112.703199c -5.99  -3.66
iter:  25 07:54:18  -112.703039c -6.14  -3.73
iter:  26 07:55:07  -112.703922c -6.29  -3.78
iter:  27 07:55:54  -112.702990c -6.08  -3.80
iter:  28 07:56:42  -112.703610c -6.48  -3.91
iter:  29 07:57:31  -112.703170c -6.46  -4.09c
iter:  30 07:58:21  -112.703230c -6.75  -4.01c
iter:  31 07:59:07  -112.703132c -6.93  -4.34c
iter:  32 07:59:54  -112.703330c -7.37  -4.40c
iter:  33 08:00:57  -112.703131c -7.48c -4.52c

Converged after 33 iterations.

Dipole moment: (-1.129828, 0.009914, 0.052194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.649433
Potential:      +20.265145
External:        +0.000000
XC:             +61.811428
Entropy (-ST):   -2.263666
Local:           -2.998438
--------------------------
Free energy:   -113.834964
Extrapolated:  -112.703131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40249    1.43473
  0   293     -0.38191    1.34773
  0   294     -0.36074    1.25146
  0   295     -0.33834    1.14397

  1   292     -0.37641    1.32330
  1   293     -0.34121    1.15799
  1   294     -0.33153    1.11050
  1   295     -0.32417    1.07398


Fermi level: -0.30934

No gap

Forces in eV/Ang:
  0 Pd    0.09801    0.05768    0.49583
  1 Au   -0.00965    0.16638   -0.06534
  2 Au    0.11150   -0.29873   -0.54971
  3 Pd    0.05636    0.10484   -0.12146
  4 Pd    0.08937   -0.08811   -0.08978
  5 Pd    0.20780   -0.05725   -0.38792
  6 Pd   -0.19735    0.17689    0.10140
  7 Pd   -0.26954    0.06064    0.19540
  8 Au   -0.13354    0.10410    0.16012
  9 Pd   -0.33383    0.08626    0.34394
 10 Pd    0.30961    0.12805    0.16175
 11 Au    0.20214   -0.12276    0.32352
 12 Pd   -0.06861   -0.04512   -0.03745
 13 Pd    0.15029   -0.02907    0.07464
 14 Pd   -0.13928    0.13393    0.09890
 15 Pd   -0.00194    0.09741    0.15574
 16 Pd    0.10613    0.07046    0.14755
 17 Pd    0.08124   -0.01580    0.01362
 18 Pd   -0.00798    0.11241    0.20339
 19 Pd   -0.03190    0.14288    0.17606
 20 Au   -0.06039    0.06641    0.42910
 21 Pd    0.09483    0.04098   -0.11002
 22 Pd    0.16090   -0.02624   -0.07084
 23 Pd    0.02611    0.01983   -0.28870
 24 Pd   -0.19923    0.00845    0.15752
 25 Au   -0.07136   -0.12166   -0.47855
 26 Au    0.33033   -0.06940   -0.59913
 27 Pd    0.03933   -0.14767   -0.26942
 28 Pd   -0.28821    0.16496    0.26955
 29 Pd    0.04574   -0.03106    0.40468
 30 Pd    0.12534   -0.14674    0.12221
 31 Pd   -0.10592   -0.04161   -0.22081
 32 Pd   -0.12404    0.07533    0.05096
 33 Pd    0.06880   -0.15615    0.01302
 34 Pd    0.09043   -0.02591    0.09103
 35 Pd   -0.05119   -0.11674    0.19376
 36 Pd    0.08053   -0.20697   -0.04537
 37 Pd   -0.10099    0.02464   -0.47615
 38 Pd   -0.27901   -0.09870   -0.61407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289449    0.005768   10.118597    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073517    2.214850   10.062480    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598550    4.000183   10.833268    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798204    1.842327   10.876093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288586    3.654876   11.698486    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505596    1.459750   11.668673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952162    3.315007   12.536830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150111    1.105170   12.546229    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676630    2.941360   13.361927    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861768    0.741364   13.380309    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413194    2.577386   14.181315    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607614    0.354093   14.197492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067620    2.193700   14.980621    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294678   -0.002907   14.991829    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778640    1.845236   15.813481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587206    4.039796   15.819165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495429    1.472521   16.637571    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287773    3.662107   16.624177    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176267    1.110347   17.462380    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968708    3.311606   17.459647    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889112    0.739379   18.304177    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699466    2.935048   18.250264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603490    0.363745   19.073407    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384844    2.566564   19.051622    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849391    4.397269   10.084766    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657010    6.582470   10.021159    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.415265    6.221327   10.828327    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.078415    5.847132   11.680522    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737909    5.512026   12.553645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489390    5.126055   13.386382    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189599    4.748119   14.177362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653555    6.590475   14.962284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856910    4.403957   14.989461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389112    6.212652   15.804892    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083525    5.859308   16.631918    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761611    5.483856   17.461417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492869    5.108464   18.256729    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166966    4.765257   19.032877    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.943997    6.951135   19.019085    ( 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 08:02:22  -131.415324  -1.33
iter:   2 08:03:12  -209.952004  -0.64  -1.58
iter:   3 08:04:02  -123.351044  -1.38  -1.22
iter:   4 08:04:53  -114.641580  -1.90  -1.81
iter:   5 08:05:44  -113.338856  -2.43  -2.19
iter:   6 08:06:35  -113.207560  -3.07  -2.37
iter:   7 08:07:25  -113.246115c -3.14  -2.44
iter:   8 08:08:17  -113.037434c -3.89  -2.42
iter:   9 08:09:06  -112.999570c -3.47  -2.67
iter:  10 08:09:56  -112.988014c -3.91  -2.84
iter:  11 08:10:45  -112.983020c -4.53  -3.00
iter:  12 08:11:36  -112.981458c -4.82  -3.08
iter:  13 08:12:27  -113.014714c -4.67  -3.13
iter:  14 08:13:16  -112.980116c -4.48  -2.91
iter:  15 08:14:07  -112.979699c -5.13  -3.33
iter:  16 08:14:58  -112.979512c -5.52  -3.49
iter:  17 08:15:48  -112.978665c -5.24  -3.60
iter:  18 08:16:38  -112.978868c -5.53  -3.67
iter:  19 08:17:28  -112.978585c -5.96  -3.86
iter:  20 08:18:18  -112.978153c -6.24  -3.91
iter:  21 08:19:09  -112.978830c -6.38  -3.87
iter:  22 08:19:59  -112.978443c -6.30  -3.94
iter:  23 08:20:51  -112.978382c -6.74  -4.11c
iter:  24 08:21:41  -112.978438c -6.77  -4.18c
iter:  25 08:22:30  -112.978405c -6.71  -4.28c
iter:  26 08:23:21  -112.978575c -7.27  -4.56c
iter:  27 08:24:12  -112.978390c -7.53c -4.53c

Converged after 27 iterations.

Dipole moment: (-1.788915, 0.364979, 0.020703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.170464
Potential:      +25.773271
External:        +0.000000
XC:             +62.561176
Entropy (-ST):   -2.257855
Local:           -3.013445
--------------------------
Free energy:   -114.107318
Extrapolated:  -112.978390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41395    1.43173
  0   293     -0.38888    1.32453
  0   294     -0.37082    1.24154
  0   295     -0.34733    1.12826

  1   292     -0.38646    1.31366
  1   293     -0.35264    1.15424
  1   294     -0.34110    1.09748
  1   295     -0.33768    1.08051


Fermi level: -0.32154

No gap

Forces in eV/Ang:
  0 Pd    0.07978    0.06015    0.25965
  1 Au    0.01128    0.05530    0.01196
  2 Au    0.07495    0.01099   -0.16645
  3 Pd   -0.03346   -0.01867    0.06340
  4 Pd   -0.07301    0.03886   -0.05134
  5 Pd   -0.04034    0.03154   -0.06752
  6 Pd   -0.06932    0.00093    0.04664
  7 Pd   -0.03153    0.01947    0.04535
  8 Au    0.08013   -0.03623   -0.06445
  9 Pd    0.00201   -0.06679   -0.08192
 10 Pd   -0.02543    0.03047    0.05073
 11 Au    0.05508    0.01955   -0.09691
 12 Pd   -0.00698   -0.00035    0.12674
 13 Pd   -0.02250    0.00413    0.12087
 14 Pd   -0.08111    0.00138    0.16252
 15 Pd   -0.03754    0.02167    0.07862
 16 Pd    0.03782    0.00694    0.00876
 17 Pd    0.08377   -0.02778   -0.07897
 18 Pd    0.15981    0.05850    0.05329
 19 Pd    0.02400    0.00254    0.12461
 20 Au   -0.01698   -0.02586    0.19428
 21 Pd    0.00308   -0.02459   -0.03032
 22 Pd   -0.04091    0.01370   -0.07423
 23 Pd    0.01866    0.04079   -0.10976
 24 Pd   -0.05066   -0.00838    0.12724
 25 Au    0.11568   -0.06524   -0.08869
 26 Au    0.00345   -0.00440   -0.18721
 27 Pd   -0.13359   -0.06010   -0.05408
 28 Pd    0.02586    0.01203   -0.08870
 29 Pd    0.02206   -0.01292   -0.11396
 30 Pd    0.08333   -0.00366    0.05011
 31 Pd   -0.00841    0.02551    0.17290
 32 Pd   -0.05973    0.00522    0.13520
 33 Pd   -0.02022    0.02510    0.12820
 34 Pd    0.05762   -0.00322   -0.14945
 35 Pd    0.04806   -0.01786    0.09584
 36 Pd    0.00673   -0.03889   -0.01996
 37 Pd   -0.08654   -0.01107   -0.23323
 38 Pd   -0.15810   -0.05608   -0.32223

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301599    0.014571   10.162025    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074718    2.225435   10.062542    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610390    3.994993   10.800333    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795251    1.842293   10.881366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281403    3.657807   11.690081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505109    1.462442   11.651688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939140    3.319011   12.544902    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140236    1.108942   12.556206    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683734    2.939109   13.357373    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.854682    0.734892   13.377606    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416814    2.584018   14.191226    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618958    0.353844   14.192461    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065238    2.192665   14.995676    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295163   -0.003029   15.008613    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765417    1.848352   15.836015    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582460    4.044652   15.832437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502499    1.474939   16.641911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300053    3.658279   16.614584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196112    1.120146   17.473527    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971013    3.315065   17.479129    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885657    0.737599   18.337949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701936    2.932867   18.244047    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601901    0.364885   19.062550    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387756    2.572110   19.031526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838665    4.396405   10.104169    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669934    6.571622    9.999530    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.422958    6.219251   10.791704    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062542    5.836357   11.667824    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734814    5.517159   12.548457    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493159    5.123754   13.381000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202794    4.744435   14.186326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650173    6.592757   14.979092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846701    4.406267   15.007519    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388091    6.212364   15.821240    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092731    5.858335   16.615195    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766507    5.479053   17.477683    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495482    5.099042   18.253231    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153904    4.764411   18.993192    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.918057    6.941940   18.965217    ( 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 08:25:29  -119.770797  -1.81
iter:   2 08:26:18  -160.337645  -1.11  -1.80
iter:   3 08:27:10  -118.016684  -1.78  -1.41
iter:   4 08:28:01  -113.654674  -2.28  -1.98
iter:   5 08:28:52  -113.159997  -2.88  -2.40
iter:   6 08:29:40  -113.134238  -3.37  -2.66
iter:   7 08:30:31  -113.109001c -4.00  -2.75
iter:   8 08:31:23  -113.083259c -4.39  -2.80
iter:   9 08:32:13  -113.076236c -4.10  -2.95
iter:  10 08:33:01  -113.071125c -4.55  -3.12
iter:  11 08:33:52  -113.070240c -5.16  -3.25
iter:  12 08:34:44  -113.068263c -4.91  -3.33
iter:  13 08:35:35  -113.072400c -5.15  -3.53
iter:  14 08:36:24  -113.068737c -5.42  -3.47
iter:  15 08:37:15  -113.068396c -5.81  -3.47
iter:  16 08:38:07  -113.068358c -5.73  -3.70
iter:  17 08:38:58  -113.068211c -5.82  -3.86
iter:  18 08:39:46  -113.068291c -6.08  -3.94
iter:  19 08:40:35  -113.068109c -6.33  -4.02c
iter:  20 08:41:26  -113.068201c -6.72  -4.13c
iter:  21 08:42:18  -113.067772c -6.42  -4.16c
iter:  22 08:43:07  -113.068047c -7.00  -4.11c
iter:  23 08:43:57  -113.067922c -7.20  -4.54c
iter:  24 08:44:47  -113.068012c -7.38  -4.61c
iter:  25 08:45:38  -113.067984c -7.51c -4.75c

Converged after 25 iterations.

Dipole moment: (-2.997307, 0.288150, 0.032864) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.358075
Potential:      +25.855537
External:        +0.000000
XC:             +62.546559
Entropy (-ST):   -2.244612
Local:           -2.989699
--------------------------
Free energy:   -114.190290
Extrapolated:  -113.067984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42454    1.43837
  0   293     -0.39565    1.31472
  0   294     -0.38077    1.24620
  0   295     -0.35340    1.11402

  1   292     -0.39334    1.30428
  1   293     -0.36299    1.16105
  1   294     -0.35010    1.09771
  1   295     -0.34401    1.06746


Fermi level: -0.33050

No gap

Forces in eV/Ang:
  0 Pd    0.07913    0.03171    0.09731
  1 Au    0.00873   -0.01568    0.05247
  2 Au   -0.00022    0.02133   -0.07128
  3 Pd   -0.03598   -0.00105    0.05946
  4 Pd   -0.06752    0.02337   -0.01133
  5 Pd   -0.07707    0.04906    0.01444
  6 Pd    0.01873   -0.04975    0.08724
  7 Pd    0.03134    0.00876    0.07530
  8 Au   -0.00323    0.00931    0.00337
  9 Pd    0.06064   -0.03725   -0.03224
 10 Pd   -0.06461    0.01440   -0.00593
 11 Au   -0.06359    0.00719   -0.05707
 12 Pd    0.04540   -0.03535    0.04956
 13 Pd    0.00212    0.01333    0.00569
 14 Pd    0.00274   -0.05848    0.00899
 15 Pd   -0.02635   -0.01593   -0.05733
 16 Pd   -0.00151   -0.01902   -0.06308
 17 Pd    0.01147   -0.00904   -0.09962
 18 Pd    0.12596    0.04173    0.01148
 19 Pd    0.05025   -0.01725    0.11736
 20 Au    0.00372   -0.01712    0.14795
 21 Pd   -0.02161   -0.03981    0.04705
 22 Pd   -0.08971    0.03352   -0.04538
 23 Pd    0.00954    0.01965   -0.03311
 24 Pd    0.04160    0.00690    0.07078
 25 Au    0.07513   -0.00564   -0.02582
 26 Au   -0.02387    0.01172   -0.08727
 27 Pd   -0.11276   -0.00949    0.07024
 28 Pd    0.03744   -0.03037   -0.02282
 29 Pd    0.01594    0.04044   -0.08615
 30 Pd   -0.04158    0.05688   -0.02639
 31 Pd    0.04159   -0.01380    0.09445
 32 Pd    0.09773   -0.06203    0.00862
 33 Pd   -0.02227    0.04898   -0.02737
 34 Pd    0.00177    0.00812   -0.16414
 35 Pd    0.04191   -0.00197    0.07262
 36 Pd   -0.02900    0.00855    0.01350
 37 Pd   -0.05046    0.00148   -0.08656
 38 Pd   -0.06998   -0.01664   -0.10769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319490    0.023442   10.199645    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076361    2.229213   10.069681    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616242    3.992262   10.769817    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789441    1.843549   10.890728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269670    3.661252   11.684029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496002    1.470141   11.642341    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934507    3.315307   12.562575    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137702    1.112497   12.574040    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684039    2.941120   13.358392    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.856772    0.727998   13.376380    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412509    2.590406   14.196180    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616192    0.353175   14.186310    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070354    2.186273   15.008279    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297715   -0.001436   15.016685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759062    1.842402   15.847042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576662    4.045339   15.830705    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506323    1.473888   16.635896    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307438    3.655274   16.596030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222541    1.131660   17.482161    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979097    3.315656   17.506621    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884129    0.735235   18.378827    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700842    2.926547   18.247435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589819    0.370063   19.050656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390640    2.577423   19.015128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838344    4.397255   10.124271    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685190    6.565103    9.981091    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.426656    6.219328   10.756716    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040019    5.828923   11.670190    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735456    5.516666   12.546738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497605    5.128655   13.371387    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203021    4.749756   14.187269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653831    6.590925   14.996690    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856161    4.398678   15.016185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385255    6.217603   15.823266    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097628    5.858862   16.585222    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774009    5.475389   17.497404    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493118    5.094051   18.253383    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140012    4.764662   18.958861    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.894011    6.934665   18.920552    ( 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 08:46:52  -114.437650  -2.03
iter:   2 08:47:42  -128.457800  -1.81  -2.16
iter:   3 08:48:32  -113.962050  -2.33  -1.67
iter:   4 08:49:21  -113.169339  -2.96  -2.29
iter:   5 08:50:11  -113.139081  -3.60  -2.81
iter:   6 08:51:03  -113.130434c -4.27  -2.94
iter:   7 08:51:54  -113.122058c -4.37  -3.02
iter:   8 08:52:45  -113.129926c -4.58  -3.18
iter:   9 08:53:35  -113.119938c -4.77  -3.14
iter:  10 08:54:25  -113.119707c -5.16  -3.39
iter:  11 08:55:12  -113.118451c -5.14  -3.54
iter:  12 08:55:56  -113.118511c -5.37  -3.66
iter:  13 08:56:50  -113.118537c -5.81  -3.74
iter:  14 08:57:42  -113.118329c -5.99  -3.86
iter:  15 08:58:30  -113.118536c -6.03  -3.88
iter:  16 08:59:18  -113.117975c -6.35  -4.07c
iter:  17 09:00:09  -113.118404c -6.51  -3.95
iter:  18 09:00:59  -113.118338c -6.75  -4.12c
iter:  19 09:01:46  -113.118382c -6.89  -4.18c
iter:  20 09:02:36  -113.118358c -7.01  -4.25c
iter:  21 09:03:27  -113.118410c -7.12  -4.33c
iter:  22 09:04:17  -113.118296c -7.10  -4.40c
iter:  23 09:05:06  -113.118586c -7.30  -4.43c
iter:  24 09:05:54  -113.118232c -7.30  -4.43c
iter:  25 09:06:46  -113.118260c -7.36  -4.47c
iter:  26 09:07:36  -113.118271c -7.62c -4.75c

Converged after 26 iterations.

Dipole moment: (-3.814369, 0.165570, 0.047239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.065227
Potential:      +25.540248
External:        +0.000000
XC:             +62.495926
Entropy (-ST):   -2.227068
Local:           -2.975683
--------------------------
Free energy:   -114.231805
Extrapolated:  -113.118271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43726    1.45024
  0   293     -0.40606    1.31763
  0   294     -0.39098    1.24832
  0   295     -0.36046    1.10064

  1   292     -0.40205    1.29950
  1   293     -0.37333    1.16388
  1   294     -0.36034    1.10007
  1   295     -0.35069    1.05209


Fermi level: -0.34026

No gap

Forces in eV/Ang:
  0 Pd    0.02486   -0.00463    0.00950
  1 Au    0.00771   -0.01335    0.08214
  2 Au   -0.03346    0.01297    0.00942
  3 Pd   -0.01541    0.02034    0.03233
  4 Pd   -0.02302   -0.01344    0.01020
  5 Pd   -0.04508    0.02340    0.06558
  6 Pd    0.01111   -0.03091    0.04468
  7 Pd    0.03308   -0.00484    0.05408
  8 Au    0.00796    0.02248   -0.02323
  9 Pd    0.04563   -0.03004   -0.01057
 10 Pd   -0.04697   -0.01316   -0.06025
 11 Au   -0.05983    0.03748   -0.05467
 12 Pd    0.04346    0.00334    0.00319
 13 Pd    0.02218    0.00666   -0.05984
 14 Pd    0.03094   -0.06428    0.00728
 15 Pd    0.02058   -0.03183   -0.03314
 16 Pd   -0.00356   -0.00421   -0.04871
 17 Pd   -0.03490    0.01094   -0.05225
 18 Pd    0.03197    0.00952   -0.01968
 19 Pd    0.05104    0.00380    0.03543
 20 Au   -0.00105    0.00055    0.06679
 21 Pd   -0.01050   -0.02180    0.03998
 22 Pd   -0.05325    0.01369   -0.02870
 23 Pd    0.00032   -0.01174   -0.01434
 24 Pd    0.04453    0.02046    0.03943
 25 Au    0.02555    0.02500    0.02352
 26 Au   -0.01413    0.00517   -0.02506
 27 Pd   -0.01426    0.02271    0.08687
 28 Pd    0.02794   -0.01419    0.00084
 29 Pd   -0.02644    0.01924   -0.07491
 30 Pd   -0.03400    0.00949   -0.06110
 31 Pd    0.03768   -0.02742    0.03227
 32 Pd    0.05900   -0.04183   -0.00318
 33 Pd   -0.03989    0.01995   -0.04361
 34 Pd   -0.00659   -0.01397   -0.07484
 35 Pd    0.00250   -0.00303    0.01376
 36 Pd   -0.04119    0.01219   -0.01486
 37 Pd   -0.01109    0.03042   -0.00655
 38 Pd   -0.01298    0.01121    0.03084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327747    0.025629   10.214447    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077800    2.229940   10.081760    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614587    3.991898   10.759914    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786189    1.846849   10.896941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263960    3.660104   11.683018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489000    1.474758   11.646161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932926    3.311598   12.572967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139593    1.113127   12.586278    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685607    2.944559   13.355401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861280    0.722248   13.375553    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406928    2.590981   14.190688    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609750    0.357670   14.178339    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076558    2.185351   15.012624    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301703   -0.000379   15.012351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760027    1.833558   15.853058    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577844    4.042100   15.828122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507735    1.473677   16.629338    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305807    3.655703   16.584659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233827    1.136513   17.483059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987540    3.317179   17.519124    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883093    0.734904   18.400476    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699865    2.922392   18.252258    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580914    0.372849   19.043158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391628    2.577510   19.006914    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.842283    4.400077   10.135976    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.692623    6.565594    9.976804    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.427447    6.219546   10.740775    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032388    5.828871   11.679814    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737982    5.515861   12.546807    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495426    5.131695   13.360322    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200547    4.750996   14.180726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658757    6.587064   15.005417    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864038    4.392283   15.019669    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379496    6.220632   15.819824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099031    5.856862   16.568220    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776071    5.473365   17.505313    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487759    5.092972   18.250819    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134170    4.768780   18.945554    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.883972    6.933451   18.908281    ( 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 09:08:48  -113.299998  -2.58
iter:   2 09:09:38  -114.473049  -2.84  -2.58
iter:   3 09:10:28  -113.239658  -3.12  -2.15
iter:   4 09:11:10  -113.163415  -3.97  -2.64
iter:   5 09:11:51  -113.139531c -4.57  -2.97
iter:   6 09:12:33  -113.136424c -4.65  -3.19
iter:   7 09:13:16  -113.135841c -4.87  -3.34
iter:   8 09:14:01  -113.136676c -5.07  -3.49
iter:   9 09:14:47  -113.135536c -5.56  -3.61
iter:  10 09:15:35  -113.136256c -5.69  -3.63
iter:  11 09:16:23  -113.135254c -5.58  -3.77
iter:  12 09:17:09  -113.135511c -6.10  -3.97
iter:  13 09:17:55  -113.135068c -6.40  -4.01c
iter:  14 09:18:42  -113.135008c -6.31  -4.16c
iter:  15 09:19:29  -113.135183c -6.72  -4.31c
iter:  16 09:20:15  -113.134869c -6.87  -4.29c
iter:  17 09:21:02  -113.134988c -7.27  -4.31c
iter:  18 09:21:49  -113.135000c -7.25  -4.44c
iter:  19 09:22:36  -113.135153c -7.47c -4.53c

Converged after 19 iterations.

Dipole moment: (-4.084805, 0.027912, 0.060793) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.653138
Potential:      +25.182196
External:        +0.000000
XC:             +62.399458
Entropy (-ST):   -2.219530
Local:           -2.953904
--------------------------
Free energy:   -114.244918
Extrapolated:  -113.135153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44235    1.45659
  0   293     -0.41070    1.32277
  0   294     -0.39424    1.24720
  0   295     -0.36317    1.09677

  1   292     -0.40562    1.29982
  1   293     -0.37660    1.16275
  1   294     -0.36425    1.10210
  1   295     -0.35382    1.05030


Fermi level: -0.34375

No gap

Forces in eV/Ang:
  0 Pd   -0.01194   -0.00704    0.00440
  1 Au    0.00512    0.00074    0.06008
  2 Au   -0.01074    0.01146    0.01262
  3 Pd   -0.00545    0.01189    0.00331
  4 Pd   -0.00125   -0.00982   -0.00182
  5 Pd    0.00753   -0.01010    0.03004
  6 Pd    0.01420   -0.00389    0.01344
  7 Pd    0.02280   -0.00762    0.00346
  8 Au   -0.02058    0.02100    0.00515
  9 Pd    0.01379    0.00041    0.00641
 10 Pd   -0.00138   -0.00664   -0.03366
 11 Au   -0.02825    0.00524   -0.00465
 12 Pd    0.01943    0.01253    0.00700
 13 Pd    0.00847   -0.00171   -0.02237
 14 Pd    0.02358   -0.01967    0.00071
 15 Pd    0.01391   -0.03077   -0.01636
 16 Pd    0.00855   -0.01607   -0.02859
 17 Pd   -0.01140    0.00943   -0.01504
 18 Pd   -0.02112   -0.00850   -0.02454
 19 Pd    0.00919    0.01025   -0.00446
 20 Au   -0.02506    0.01099    0.02790
 21 Pd    0.00608    0.00227    0.02186
 22 Pd    0.00425   -0.00793   -0.01573
 23 Pd   -0.00163   -0.00946   -0.01009
 24 Pd    0.00846    0.01567    0.01818
 25 Au    0.00291    0.02694    0.02262
 26 Au    0.01078   -0.01158   -0.00873
 27 Pd    0.02334    0.01881    0.03790
 28 Pd    0.00977   -0.00196    0.01507
 29 Pd   -0.01028    0.00403   -0.03241
 30 Pd   -0.02966    0.00525   -0.03198
 31 Pd    0.00113   -0.01876   -0.00049
 32 Pd    0.02070   -0.01515   -0.00299
 33 Pd   -0.00628   -0.01004   -0.04192
 34 Pd   -0.00710   -0.00102   -0.00741
 35 Pd   -0.01776    0.00065   -0.00707
 36 Pd   -0.01997   -0.00288   -0.00904
 37 Pd   -0.00511    0.02693    0.00299
 38 Pd   -0.00206    0.01395    0.03571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328004    0.025404   10.218802    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078761    2.230400   10.091639    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613303    3.993395   10.759023    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784750    1.848837   10.898728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262447    3.658864   11.682340    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488601    1.474381   11.650323    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934236    3.310447   12.576744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142748    1.112345   12.589003    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683482    2.947707   13.355364    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863862    0.721050   13.375873    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405691    2.590398   14.185696    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.605214    0.359118   14.175998    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080107    2.186762   15.014907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303342   -0.000398   15.009360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762868    1.829535   15.854860    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579608    4.037652   15.825845    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509266    1.471534   16.624512    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304502    3.656850   16.580364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233804    1.136522   17.480287    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990244    3.318752   17.521320    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879562    0.736149   18.408750    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700497    2.921862   18.255805    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579757    0.372366   19.039493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391679    2.576524   19.003702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843810    4.402538   10.140924    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.694834    6.568864    9.978560    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.429005    6.218051   10.736026    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033413    5.831001   11.686103    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739803    5.515497   12.548376    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493900    5.132711   13.353735    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196593    4.751965   14.175737    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659685    6.584098   15.007664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867874    4.389221   15.020466    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377671    6.219974   15.814339    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098602    5.856428   16.563609    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774366    5.473035   17.506236    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484307    5.092230   18.249176    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132071    4.772893   18.942548    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881226    6.934778   18.909234    ( 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 09:23:48  -113.567452  -3.16
iter:   2 09:24:35  -120.728632  -2.19  -2.37
iter:   3 09:25:23  -113.427987  -2.71  -1.80
iter:   4 09:26:10  -113.152456  -3.45  -2.55
iter:   5 09:26:57  -113.141544c -4.27  -3.24
iter:   6 09:27:45  -113.140811c -4.98  -3.47
iter:   7 09:28:34  -113.139787c -5.32  -3.60
iter:   8 09:29:22  -113.139812c -5.55  -3.73
iter:   9 09:30:11  -113.140003c -5.96  -3.88
iter:  10 09:30:59  -113.139543c -6.34  -3.99
iter:  11 09:31:44  -113.139992c -5.93  -4.03c
iter:  12 09:32:27  -113.139766c -6.64  -4.09c
iter:  13 09:33:18  -113.139644c -6.75  -4.19c
iter:  14 09:34:05  -113.139479c -6.96  -4.36c
iter:  15 09:34:53  -113.139404c -7.24  -4.60c
iter:  16 09:35:43  -113.139556c -7.52c -4.70c

Converged after 16 iterations.

Dipole moment: (-4.092254, -0.059831, 0.068584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.763297
Potential:      +24.394656
External:        +0.000000
XC:             +62.298893
Entropy (-ST):   -2.218698
Local:           -2.960460
--------------------------
Free energy:   -114.248905
Extrapolated:  -113.139556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44248    1.45746
  0   293     -0.41060    1.32271
  0   294     -0.39437    1.24825
  0   295     -0.36284    1.09561

  1   292     -0.40574    1.30079
  1   293     -0.37611    1.16083
  1   294     -0.36409    1.10177
  1   295     -0.35396    1.05144


Fermi level: -0.34366

No gap

Forces in eV/Ang:
  0 Pd   -0.00946   -0.00871    0.00884
  1 Au   -0.00077    0.00475    0.03060
  2 Au   -0.00208   -0.00031    0.01327
  3 Pd    0.01843    0.00634    0.00733
  4 Pd    0.00159    0.00208   -0.00338
  5 Pd    0.00081    0.00020    0.01572
  6 Pd    0.00186    0.01097    0.01659
  7 Pd    0.01480   -0.00423    0.00986
  8 Au   -0.00449   -0.00048   -0.00011
  9 Pd   -0.00024    0.00628    0.00932
 10 Pd    0.00855   -0.00518   -0.01479
 11 Au   -0.00314    0.00304   -0.00396
 12 Pd    0.00559    0.00471    0.00322
 13 Pd    0.00194   -0.00437   -0.00533
 14 Pd    0.00395   -0.00970    0.02327
 15 Pd    0.00921   -0.01325    0.00039
 16 Pd    0.00475   -0.00545   -0.00951
 17 Pd   -0.00064    0.00382   -0.00105
 18 Pd   -0.01486   -0.00816   -0.00914
 19 Pd   -0.00623   -0.00101   -0.00393
 20 Au   -0.01480    0.00770    0.00353
 21 Pd    0.00026   -0.00650    0.00517
 22 Pd   -0.00648   -0.00577   -0.02650
 23 Pd    0.00156   -0.00082   -0.01738
 24 Pd    0.00220    0.01663    0.01540
 25 Au   -0.00696    0.00887    0.01985
 26 Au    0.02027   -0.00475   -0.00225
 27 Pd    0.01386    0.00598    0.01713
 28 Pd    0.00476    0.00680    0.00851
 29 Pd   -0.00737   -0.00559   -0.01627
 30 Pd   -0.00118   -0.00351   -0.01075
 31 Pd    0.00234   -0.00513    0.00424
 32 Pd   -0.00982    0.00241    0.00765
 33 Pd   -0.01385   -0.00825   -0.00330
 34 Pd   -0.00027   -0.00195    0.00224
 35 Pd   -0.01009    0.00317   -0.00883
 36 Pd   -0.00772    0.00377   -0.01722
 37 Pd   -0.00766    0.00976   -0.00759
 38 Pd    0.00219    0.01162    0.00773

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.374    22.373   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    109.066   109.066   1.5% ||
Hamiltonian:                                16.783     0.070   0.0% |
 Atomic:                                     5.355     4.361   0.1% |
  XC Correction:                             0.993     0.993   0.0% |
 Calculate atomic Hamiltonians:              7.124     7.124   0.1% |
 Communicate:                                0.104     0.104   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.085     4.085   0.1% |
LCAO initialization:                        61.139     0.411   0.0% |
 LCAO eigensolver:                           5.817     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.935     0.935   0.0% |
  Orbital Layouts:                           0.421     0.421   0.0% |
  Potential matrix:                          4.347     4.347   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              53.731    53.731   0.7% |
 Set positions (LCAO WFS):                   1.180     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.634     0.634   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                7152.369   184.793   2.5% ||
 Davidson:                                6015.885  1179.631  15.9% |-----|
  Apply H:                                 623.811   609.964   8.2% |--|
   HMM T:                                   13.846    13.846   0.2% |
  Subspace diag:                           999.273     0.049   0.0% |
   calc_h_matrix:                          725.776   131.823   1.8% ||
    Apply H:                               593.953   580.468   7.8% |--|
     HMM T:                                 13.485    13.485   0.2% |
   diagonalize:                             50.971    50.971   0.7% |
   rotate_psi:                             222.476   222.476   3.0% ||
  calc. matrices:                         2152.978   948.325  12.8% |----|
   Apply H:                               1204.654  1178.159  15.9% |-----|
    HMM T:                                  26.495    26.495   0.4% |
  diagonalize:                             610.795   610.795   8.3% |--|
  rotate_psi:                              449.397   449.397   6.1% |-|
 Density:                                  603.432     0.010   0.0% |
  Atomic density matrices:                   1.797     1.797   0.0% |
  Mix:                                     237.514   237.514   3.2% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          363.969   363.957   4.9% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              329.807     2.084   0.0% |
  Atomic:                                   45.919    21.785   0.3% |
   XC Correction:                           24.134    24.134   0.3% |
  Calculate atomic Hamiltonians:           178.288   178.288   2.4% ||
  Communicate:                               0.625     0.625   0.0% |
  Poisson:                                   1.362     1.362   0.0% |
  XC 3D grid:                              101.529   101.529   1.4% ||
 Orthonormalize:                            18.452     0.004   0.0% |
  calc_s_matrix:                             2.651     2.651   0.0% |
  inverse-cholesky:                          0.638     0.638   0.0% |
  projections:                              11.093    11.093   0.1% |
  rotate_psi_s:                              4.067     4.067   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.049    36.049   0.5% |
-------------------------------------------------------------------
Total:                                              7398.478 100.0%

Memory usage: 949.89 MiB
Date: Mon Mar 27 09:36:00 2023
