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

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 06:37:17 2023
Arch:   x86_64
Pid:    29366
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: -8387214.729386

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: 175.68 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Au       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:39:16  -144.914942
iter:   2 06:40:06  -135.825503  -1.31  -1.21
iter:   3 06:40:55  -138.375575  -1.51  -1.26
iter:   4 06:41:44  -151.491303  -1.02  -1.26
iter:   5 06:42:34  -133.451215  -0.59  -1.26
iter:   6 06:43:23  -121.204237  -1.63  -1.66
iter:   7 06:44:13  -114.866929  -1.61  -1.78
iter:   8 06:45:01  -114.329408  -2.43  -1.80
iter:   9 06:45:51  -114.015854  -2.27  -1.87
iter:  10 06:46:40  -112.307558  -2.22  -1.93
iter:  11 06:47:31  -112.161246  -2.75  -2.12
iter:  12 06:48:21  -112.070009c -3.08  -2.17
iter:  13 06:49:11  -111.971419c -3.31  -2.23
iter:  14 06:50:02  -111.954177c -2.86  -2.30
iter:  15 06:50:52  -111.933400c -3.38  -2.37
iter:  16 06:51:42  -111.878517c -3.98  -2.43
iter:  17 06:52:31  -111.837022c -3.77  -2.52
iter:  18 06:53:21  -111.832476c -3.61  -2.65
iter:  19 06:54:12  -111.830461c -4.16  -2.79
iter:  20 06:55:02  -111.827573c -4.49  -2.86
iter:  21 06:55:52  -111.826903c -4.34  -2.96
iter:  22 06:56:42  -111.837961c -4.48  -3.09
iter:  23 06:57:32  -111.826444c -4.87  -2.98
iter:  24 06:58:23  -111.822018c -5.05  -3.20
iter:  25 06:59:13  -111.820526c -4.98  -3.42
iter:  26 07:00:04  -111.820511c -5.97  -3.66
iter:  27 07:00:54  -111.820327c -5.61  -3.72
iter:  28 07:01:44  -111.820913c -5.88  -3.86
iter:  29 07:02:35  -111.820483c -6.35  -3.95
iter:  30 07:03:24  -111.820680c -6.65  -3.78
iter:  31 07:04:15  -111.820889c -6.48  -4.14c
iter:  32 07:05:04  -111.820920c -7.05  -4.32c
iter:  33 07:05:53  -111.820881c -7.01  -4.39c
iter:  34 07:06:44  -111.820812c -7.24  -4.50c
iter:  35 07:07:34  -111.820937c -7.39  -4.58c
iter:  36 07:08:23  -111.820736c -7.40c -4.60c

Converged after 36 iterations.

Dipole moment: (-0.618056, -0.430508, 0.008414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -184.499925
Potential:      +20.388412
External:        +0.000000
XC:             +56.179039
Entropy (-ST):   -2.165136
Local:           -2.805694
--------------------------
Free energy:   -112.903304
Extrapolated:  -111.820736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39022    1.46472
  0   291     -0.36337    1.35318
  0   292     -0.33776    1.23646
  0   293     -0.31121    1.10785

  1   290     -0.34882    1.28795
  1   291     -0.33838    1.23940
  1   292     -0.31287    1.11604
  1   293     -0.26656    0.88552


Fermi level: -0.28955

No gap

Forces in eV/Ang:
  0 Pd    0.18875    0.01257    0.46994
  1 Pd    0.04609    0.05996    0.29929
  2 Pd    0.08835    0.18278    0.10254
  3 Au    0.12175   -0.01855   -0.42005
  4 Pd   -0.11122    0.11784   -0.27380
  5 Pd    0.00413    0.03813   -0.36390
  6 Pd   -0.12524    0.27126    0.04463
  7 Au   -0.09086    0.04263   -0.14179
  8 Pd    0.10904    0.25987   -0.01793
  9 Pd   -0.05466   -0.10550   -0.10932
 10 Pd    0.04724    0.23893    0.15724
 11 Au    0.15731   -0.14258   -0.09923
 12 Pd   -0.26979    0.13917   -0.15792
 13 Pd   -0.05635   -0.05861    0.13276
 14 Au    0.13642    0.17557    0.01292
 15 Pd    0.25057   -0.08301   -0.07100
 16 Pd    0.24175    0.05327    0.15416
 17 Pd   -0.14676   -0.11747   -0.17048
 18 Pd   -0.15227    0.18090    0.27917
 19 Au   -0.10363   -0.14236    0.62865
 20 Pd    0.18879   -0.07466    0.29550
 21 Pd    0.27072   -0.13495    0.15227
 22 Pd   -0.03404    0.16592   -0.15517
 23 Pd   -0.05597   -0.10595   -0.23701
 24 Pd   -0.05354    0.06623    0.21274
 25 Pd   -0.04197   -0.17981    0.02367
 26 Pd   -0.05060   -0.15120   -0.04748
 27 Pd   -0.11630   -0.27280   -0.32850
 28 Pd   -0.00150   -0.19730   -0.07151
 29 Pd    0.02708   -0.25423   -0.08586
 30 Pd    0.06618   -0.06258    0.07655
 31 Au   -0.09307   -0.10712   -0.21492
 32 Pd   -0.20114    0.02999   -0.48894
 33 Pd    0.19495   -0.22319    0.18189
 34 Pd   -0.06562    0.21336   -0.14696
 35 Au    0.14295    0.12693    0.79912
 36 Pd   -0.02159   -0.07376   -0.05252
 37 Au   -0.17451    0.10054    0.14057
 38 Pd   -0.25601    0.03864   -0.41704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298522    0.001257   10.116007    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079089    2.204208   10.098943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596234    4.048332   10.898493    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804742    1.829988   10.846234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268526    3.675470   11.680084    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485229    1.469288   11.671074    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959371    3.324443   12.531152    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167978    1.103368   12.512510    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700887    2.956935   13.344121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889685    0.722187   13.334982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386955    2.588473   14.180863    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603131    0.352110   14.155216    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047501    2.212128   14.968573    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274012   -0.005861   14.997641    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806209    1.849400   15.804882    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612457    4.021753   15.796490    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508991    1.470801   16.638231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264971    3.651938   16.605766    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161836    1.117196   17.469956    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961533    3.283081   17.504904    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914030    0.725271   18.290814    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717055    2.917454   18.276492    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583995    0.382960   19.064972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376635    2.553985   19.056789    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863958    4.403045   10.090288    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659947    6.576653   10.071381    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377172    6.213146   10.883491    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062850    5.834617   11.674614    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766578    5.475799   12.519538    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487523    5.103737   13.337328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183681    4.756533   14.172795    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654837    6.583922   14.962872    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849198    4.399422   14.935471    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401727    6.205947   15.821778    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067918    5.883233   16.608118    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781023    5.508222   17.521951    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482657    5.121785   18.256012    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.159613    4.772846   19.094547    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946295    6.964867   19.038785    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:09:36  -119.181457  -1.43
iter:   2 07:10:27  -160.256845  -1.11  -1.79
iter:   3 07:11:18  -117.523327  -1.72  -1.38
iter:   4 07:12:10  -113.139540  -2.14  -1.92
iter:   5 07:13:01  -112.399320  -2.68  -2.23
iter:   6 07:13:51  -112.417872  -3.18  -2.42
iter:   7 07:14:41  -112.130059c -3.28  -2.37
iter:   8 07:15:32  -112.116843  -3.95  -2.71
iter:   9 07:16:23  -112.097203c -3.75  -2.75
iter:  10 07:17:14  -112.086315c -4.02  -2.86
iter:  11 07:18:04  -112.085320c -4.61  -3.02
iter:  12 07:18:54  -112.094198c -4.68  -3.09
iter:  13 07:19:44  -112.082949c -4.84  -2.97
iter:  14 07:20:34  -112.081420c -4.70  -3.25
iter:  15 07:21:24  -112.081455c -5.19  -3.41
iter:  16 07:22:14  -112.081136c -5.52  -3.53
iter:  17 07:23:04  -112.081002c -5.20  -3.66
iter:  18 07:23:54  -112.080806c -5.80  -3.77
iter:  19 07:24:45  -112.081918c -5.90  -3.83
iter:  20 07:25:36  -112.080841c -6.45  -3.71
iter:  21 07:26:27  -112.080839c -6.47  -3.96
iter:  22 07:27:17  -112.080683c -6.37  -4.06c
iter:  23 07:28:08  -112.080588c -6.83  -4.21c
iter:  24 07:28:58  -112.080580c -6.87  -4.27c
iter:  25 07:29:49  -112.081015c -6.82  -4.31c
iter:  26 07:30:40  -112.080556c -6.93  -4.10c
iter:  27 07:31:31  -112.080662c -7.29  -4.45c
iter:  28 07:32:22  -112.080679c -7.55c -4.78c

Converged after 28 iterations.

Dipole moment: (-0.967519, -0.883129, 0.060876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.960752
Potential:      +24.910946
External:        +0.000000
XC:             +56.859035
Entropy (-ST):   -2.168506
Local:           -2.805655
--------------------------
Free energy:   -113.164932
Extrapolated:  -112.080679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40234    1.47376
  0   291     -0.36929    1.33609
  0   292     -0.34823    1.23963
  0   293     -0.31482    1.07719

  1   290     -0.35752    1.28287
  1   291     -0.34326    1.21607
  1   292     -0.31796    1.09276
  1   293     -0.27600    0.88377


Fermi level: -0.29936

No gap

Forces in eV/Ang:
  0 Pd    0.11598   -0.01645    0.18058
  1 Pd    0.07102    0.06880    0.17201
  2 Pd    0.02510    0.03886   -0.03578
  3 Au    0.06668   -0.02014   -0.15581
  4 Pd   -0.07242    0.01453   -0.17820
  5 Pd   -0.05514    0.04008   -0.16113
  6 Pd   -0.04189   -0.04918   -0.03250
  7 Au   -0.09873    0.02154    0.16612
  8 Pd    0.02002   -0.09303   -0.08128
  9 Pd    0.04434    0.05653   -0.08746
 10 Pd   -0.01288   -0.04141   -0.09773
 11 Au    0.03398    0.01911   -0.07114
 12 Pd    0.01069   -0.01846    0.04794
 13 Pd   -0.00023    0.03693   -0.06156
 14 Au   -0.05656    0.01793    0.03059
 15 Pd   -0.08451    0.07429    0.05075
 16 Pd    0.01408   -0.02656   -0.08678
 17 Pd    0.11211    0.01500    0.03292
 18 Pd    0.16743    0.01672    0.06495
 19 Au    0.05538    0.02436    0.24868
 20 Pd    0.08997   -0.05974    0.05137
 21 Pd    0.07419   -0.02353    0.05991
 22 Pd   -0.06727    0.04072   -0.03012
 23 Pd    0.00085    0.04642   -0.04004
 24 Pd   -0.00522   -0.02969    0.06948
 25 Pd    0.04641   -0.06721    0.00085
 26 Pd   -0.03113    0.00722   -0.08779
 27 Pd   -0.12929   -0.07938   -0.14580
 28 Pd   -0.04368    0.04805   -0.08528
 29 Pd    0.09341    0.01331   -0.00168
 30 Pd   -0.03349    0.03254   -0.03530
 31 Au    0.00272    0.01726    0.15158
 32 Pd   -0.04699   -0.01880    0.14449
 33 Pd   -0.00974    0.01327   -0.03660
 34 Pd    0.11241   -0.12851   -0.02208
 35 Au    0.02989   -0.06358    0.24249
 36 Pd    0.03151   -0.05466    0.01542
 37 Au   -0.18317    0.09023    0.00816
 38 Pd   -0.24267    0.03579   -0.17736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316771   -0.000448   10.148377    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088702    2.213864   10.126444    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601250    4.057132   10.896475    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815532    1.827139   10.817979    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257280    3.679872   11.652409    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478661    1.474986   11.643438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951498    3.324596   12.528229    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154010    1.106928   12.529391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705755    2.951536   13.333900    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893813    0.726645   13.321962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386461    2.588838   14.172590    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610768    0.351216   14.144393    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042732    2.213024   14.970816    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272718   -0.002716   14.993187    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802442    1.855510   15.808867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607877    4.028862   15.801025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516121    1.468790   16.631211    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275216    3.651112   16.605914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178640    1.123279   17.484073    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965894    3.282826   17.549065    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929138    0.716378   18.303657    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732097    2.911581   18.287149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575104    0.391606   19.057848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375480    2.557212   19.046628    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862125    4.400947   10.103459    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664610    6.564496   10.072016    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372275    6.210621   10.871820    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044621    5.818900   11.649624    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761269    5.477171   12.507631    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499415    5.099634   13.335196    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181122    4.759058   14.170250    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653075    6.583601   14.976354    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839003    4.397824   14.941940    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404930    6.202536   15.821443    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080022    5.872502   16.602151    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787844    5.503393   17.569193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485978    5.113525   18.256694    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.133567    4.786004   19.098690    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.911232    6.970059   19.007993    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:33:37  -114.146925  -1.96
iter:   2 07:34:28  -122.061176  -1.76  -2.05
iter:   3 07:35:19  -113.721527  -2.18  -1.78
iter:   4 07:36:11  -112.328229  -2.90  -2.17
iter:   5 07:37:02  -112.225732  -3.34  -2.62
iter:   6 07:37:53  -112.192653c -3.97  -2.74
iter:   7 07:38:44  -112.177804c -4.31  -2.95
iter:   8 07:39:35  -112.172874c -4.30  -3.12
iter:   9 07:40:27  -112.174918c -4.91  -3.30
iter:  10 07:41:17  -112.171769c -5.21  -3.31
iter:  11 07:42:09  -112.171979c -5.40  -3.42
iter:  12 07:42:59  -112.171012c -5.13  -3.53
iter:  13 07:43:51  -112.170956c -5.71  -3.69
iter:  14 07:44:42  -112.170845c -5.97  -3.82
iter:  15 07:45:32  -112.170741c -5.79  -3.93
iter:  16 07:46:23  -112.170975c -6.46  -4.15c
iter:  17 07:47:13  -112.170716c -6.88  -4.13c
iter:  18 07:48:03  -112.170803c -6.95  -4.20c
iter:  19 07:48:54  -112.170760c -6.98  -4.28c
iter:  20 07:49:44  -112.170744c -7.12  -4.37c
iter:  21 07:50:35  -112.170738c -7.35  -4.44c
iter:  22 07:51:26  -112.170709c -7.68c -4.48c

Converged after 22 iterations.

Dipole moment: (-1.265682, -1.390512, 0.118229) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.552389
Potential:      +26.119803
External:        +0.000000
XC:             +57.150962
Entropy (-ST):   -2.159024
Local:           -2.809574
--------------------------
Free energy:   -113.250221
Extrapolated:  -112.170709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41098    1.46980
  0   291     -0.37578    1.32197
  0   292     -0.35917    1.24565
  0   293     -0.31925    1.05112

  1   290     -0.36823    1.28771
  1   291     -0.34789    1.19195
  1   292     -0.32567    1.08308
  1   293     -0.28468    0.87891


Fermi level: -0.30902

No gap

Forces in eV/Ang:
  0 Pd    0.09127   -0.00155    0.02931
  1 Pd    0.03630   -0.00452    0.08394
  2 Pd   -0.02690   -0.01629   -0.04770
  3 Au    0.02629   -0.01803   -0.07933
  4 Pd   -0.03454   -0.03924   -0.08621
  5 Pd   -0.01969    0.00576   -0.07907
  6 Pd    0.01922   -0.05852    0.05898
  7 Au   -0.03236    0.00602    0.11794
  8 Pd   -0.03931   -0.03588   -0.03326
  9 Pd    0.01448    0.03334   -0.00068
 10 Pd   -0.04867    0.00318   -0.05877
 11 Au   -0.03022    0.04749   -0.05753
 12 Pd    0.08148   -0.01894    0.09987
 13 Pd    0.03128   -0.02171   -0.02223
 14 Au   -0.04244   -0.01715    0.01271
 15 Pd   -0.07116    0.01710    0.01284
 16 Pd    0.00367   -0.03142   -0.08980
 17 Pd    0.08177    0.00583   -0.00080
 18 Pd    0.13343   -0.03860   -0.01045
 19 Au    0.07500    0.02524    0.15540
 20 Pd    0.01847   -0.02948    0.00670
 21 Pd   -0.00779   -0.00407    0.01009
 22 Pd   -0.03864   -0.00860   -0.03047
 23 Pd    0.02189    0.03949   -0.00029
 24 Pd    0.02681   -0.05073   -0.01800
 25 Pd    0.03536    0.04290    0.00488
 26 Pd   -0.01472    0.05791   -0.07551
 27 Pd   -0.09465   -0.01160   -0.02300
 28 Pd   -0.00757    0.05126    0.08319
 29 Pd   -0.02150    0.07934    0.02158
 30 Pd   -0.01543    0.01077   -0.06323
 31 Au   -0.00383   -0.00545    0.06084
 32 Pd    0.04266   -0.01164    0.11698
 33 Pd    0.00007    0.05022   -0.06951
 34 Pd    0.07157   -0.09092   -0.02445
 35 Au   -0.00044   -0.03495    0.10417
 36 Pd    0.00428   -0.01538    0.01067
 37 Au   -0.10466    0.06252    0.00903
 38 Pd   -0.16080    0.03527   -0.04124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341988   -0.001065   10.172845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099009    2.217449   10.155539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599940    4.060622   10.889471    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825888    1.822750   10.787243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245548    3.676772   11.623325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473134    1.478593   11.613968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949860    3.319513   12.538135    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142093    1.109934   12.552759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702642    2.948239   13.324413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896708    0.731967   13.315458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378811    2.593807   14.162551    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611020    0.356475   14.129085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050205    2.212591   14.985832    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276618   -0.006420   14.990259    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796355    1.857810   15.812629    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598651    4.032709   15.803484    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523522    1.463688   16.616231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290050    3.649714   16.602758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204445    1.121993   17.492104    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978349    3.284498   17.601977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940827    0.706969   18.314483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.740744    2.906460   18.295235    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564859    0.396056   19.047421    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377827    2.563160   19.038862    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865129    4.392742   10.108679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671491    6.564474   10.073492    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367182    6.216955   10.854078    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020136    5.806667   11.631287    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758143    5.482860   12.516541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500260    5.107245   13.336620    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178803    4.760633   14.159941    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650146    6.580630   14.987478    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839224    4.395828   14.955361    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409538    6.205957   15.812705    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095202    5.857136   16.593293    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792658    5.498056   17.617451    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487450    5.106759   18.257806    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.103666    4.802983   19.104173    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.867192    6.978555   18.982971    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:52:42  -113.180928  -2.03
iter:   2 07:53:32  -118.294877  -2.05  -2.21
iter:   3 07:54:23  -113.041174  -2.42  -1.88
iter:   4 07:55:14  -112.277509  -3.16  -2.31
iter:   5 07:56:04  -112.256754  -3.63  -2.84
iter:   6 07:56:55  -112.243025c -4.24  -2.88
iter:   7 07:57:46  -112.231507c -4.35  -3.02
iter:   8 07:58:37  -112.229855c -4.50  -3.21
iter:   9 07:59:28  -112.229149c -5.00  -3.35
iter:  10 08:00:19  -112.232916c -5.02  -3.41
iter:  11 08:01:10  -112.228388c -5.28  -3.35
iter:  12 08:02:00  -112.228313c -5.26  -3.63
iter:  13 08:02:51  -112.228237c -5.91  -3.71
iter:  14 08:03:41  -112.228032c -6.00  -3.85
iter:  15 08:04:31  -112.227907c -6.01  -3.99
iter:  16 08:05:22  -112.227983c -6.43  -4.22c
iter:  17 08:06:11  -112.227844c -6.86  -4.26c
iter:  18 08:07:01  -112.227948c -7.03  -4.27c
iter:  19 08:07:51  -112.227951c -7.19  -4.37c
iter:  20 08:08:40  -112.227939c -7.07  -4.43c
iter:  21 08:09:30  -112.227974c -7.33  -4.50c
iter:  22 08:10:20  -112.227987c -7.55c -4.73c

Converged after 22 iterations.

Dipole moment: (-1.076895, -1.663432, 0.150811) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.584760
Potential:      +27.733878
External:        +0.000000
XC:             +57.482388
Entropy (-ST):   -2.142703
Local:           -2.788141
--------------------------
Free energy:   -113.299338
Extrapolated:  -112.227987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42176    1.46602
  0   291     -0.38407    1.30635
  0   292     -0.37015    1.24201
  0   293     -0.32572    1.02476

  1   290     -0.38027    1.28903
  1   291     -0.35403    1.16479
  1   292     -0.33590    1.07555
  1   293     -0.29553    0.87451


Fermi level: -0.32077

No gap

Forces in eV/Ang:
  0 Pd    0.04260   -0.00257   -0.04603
  1 Pd    0.00704   -0.03554    0.01307
  2 Pd   -0.04062   -0.00423   -0.02694
  3 Au    0.00307   -0.00621   -0.01610
  4 Pd   -0.02754   -0.02639   -0.00641
  5 Pd    0.02031   -0.01370   -0.02068
  6 Pd    0.03517   -0.00607    0.05439
  7 Au   -0.00238   -0.00405    0.04998
  8 Pd   -0.03587    0.00562   -0.02690
  9 Pd   -0.00836    0.01715    0.01331
 10 Pd   -0.01676    0.02872   -0.02447
 11 Au   -0.01632    0.03871   -0.04640
 12 Pd    0.03248    0.00624    0.07631
 13 Pd   -0.01717   -0.01501    0.00491
 14 Au   -0.00195   -0.03057    0.02594
 15 Pd   -0.00406   -0.01534    0.01845
 16 Pd    0.02735   -0.00852   -0.02951
 17 Pd    0.03004    0.00323   -0.00858
 18 Pd    0.03699   -0.03756   -0.01718
 19 Au    0.02315    0.02602    0.08720
 20 Pd   -0.02727   -0.01609   -0.01623
 21 Pd   -0.01800   -0.00267   -0.01788
 22 Pd   -0.02319   -0.02330   -0.05615
 23 Pd    0.02129    0.01504   -0.02795
 24 Pd    0.03429   -0.00701    0.00767
 25 Pd    0.01753    0.04594    0.04220
 26 Pd   -0.01148    0.02162   -0.05097
 27 Pd    0.00118   -0.00169    0.01421
 28 Pd   -0.01786    0.00979    0.02326
 29 Pd   -0.03690    0.05118   -0.03417
 30 Pd   -0.00547   -0.01301   -0.05059
 31 Au    0.02494   -0.00519    0.05723
 32 Pd    0.03904   -0.02724    0.08504
 33 Pd    0.00973    0.01015   -0.04783
 34 Pd    0.00901   -0.04054   -0.00713
 35 Au   -0.02667    0.01778    0.01426
 36 Pd   -0.02647    0.00577   -0.02905
 37 Au   -0.00552    0.01136    0.00059
 38 Pd   -0.04087    0.02573    0.03759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357123   -0.001745   10.178163    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103871    2.214732   10.169033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594861    4.062719   10.884142    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830657    1.820388   10.772342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236961    3.673331   11.610861    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473884    1.478387   11.599025    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952950    3.318568   12.548016    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136772    1.110702   12.566985    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697876    2.948619   13.316961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896514    0.735807   13.313693    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374745    2.600083   14.156273    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610380    0.362526   14.117074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054882    2.214054   14.999877    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274709   -0.009265   14.990231    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794706    1.855508   15.817769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596318    4.032017   15.806980    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531057    1.461226   16.608215    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298551    3.649259   16.600117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217353    1.117868   17.494510    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984728    3.287980   17.635120    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942428    0.701010   18.317591    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.743264    2.903566   18.296597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557858    0.395584   19.035429    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381032    2.566691   19.030787    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870259    4.389801   10.113558    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676038    6.568707   10.080014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363510    6.220590   10.840943    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011690    5.800405   11.624422    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754179    5.484974   12.520140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496852    5.114761   13.331482    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177417    4.759227   14.150295    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652391    6.578711   14.999100    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842698    4.391403   14.969465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413215    6.206867   15.804535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101366    5.847226   16.588819    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791466    5.499213   17.640216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484377    5.104617   18.253817    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.091745    4.810716   19.106659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.845413    6.985046   18.976738    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:11:35  -112.414522  -2.53
iter:   2 08:12:26  -112.395652  -2.97  -2.58
iter:   3 08:13:16  -112.290434c -3.62  -2.65
iter:   4 08:14:07  -112.268697c -4.10  -2.86
iter:   5 08:14:56  -112.248054c -4.57  -2.93
iter:   6 08:15:47  -112.245896c -4.71  -3.30
iter:   7 08:16:34  -112.245107c -4.91  -3.43
iter:   8 08:17:32  -112.244881c -5.28  -3.57
iter:   9 08:18:33  -112.245133c -5.44  -3.68
iter:  10 08:19:35  -112.245274c -5.59  -3.82
iter:  11 08:20:37  -112.245349c -5.82  -3.57
iter:  12 08:21:39  -112.244849c -6.09  -3.82
iter:  13 08:22:40  -112.244791c -6.44  -4.03c
iter:  14 08:23:42  -112.244742c -6.39  -4.14c
iter:  15 08:24:44  -112.244673c -6.54  -4.34c
iter:  16 08:25:46  -112.244552c -6.99  -4.47c
iter:  17 08:26:47  -112.244692c -7.26  -4.39c
iter:  18 08:27:48  -112.244614c -7.55c -4.47c

Converged after 18 iterations.

Dipole moment: (-0.976053, -1.890956, 0.179134) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.111645
Potential:      +28.123233
External:        +0.000000
XC:             +57.590189
Entropy (-ST):   -2.134653
Local:           -2.779064
--------------------------
Free energy:   -113.311940
Extrapolated:  -112.244614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42796    1.46923
  0   291     -0.38851    1.30214
  0   292     -0.37338    1.23190
  0   293     -0.32936    1.01609

  1   290     -0.38522    1.28712
  1   291     -0.35695    1.15283
  1   292     -0.34144    1.07633
  1   293     -0.30030    0.87154


Fermi level: -0.32614

No gap

Forces in eV/Ang:
  0 Pd    0.01217   -0.00212   -0.04511
  1 Pd   -0.00810   -0.02540   -0.00673
  2 Pd   -0.01981   -0.00179   -0.01372
  3 Au    0.00030   -0.00076    0.01026
  4 Pd   -0.00164   -0.01145    0.01762
  5 Pd    0.02908   -0.02160   -0.00099
  6 Pd    0.01077   -0.00232    0.02293
  7 Au    0.01010    0.00642    0.00155
  8 Pd   -0.00940    0.01414   -0.00467
  9 Pd   -0.01621    0.00604    0.03568
 10 Pd   -0.00864    0.02764   -0.00445
 11 Au   -0.00813    0.01746   -0.02771
 12 Pd    0.00993   -0.00638    0.03582
 13 Pd   -0.00173   -0.02032    0.01483
 14 Au    0.02223   -0.02089    0.01853
 15 Pd    0.01741   -0.02317   -0.00135
 16 Pd    0.01184   -0.00113   -0.00897
 17 Pd    0.00231    0.00827    0.00018
 18 Pd   -0.02409   -0.01668    0.00107
 19 Au   -0.00824   -0.00146    0.04314
 20 Pd   -0.03188    0.00648   -0.00863
 21 Pd   -0.01108   -0.00272   -0.01922
 22 Pd   -0.00649   -0.02003   -0.05083
 23 Pd    0.00986   -0.00179   -0.02625
 24 Pd    0.01195    0.00781   -0.00556
 25 Pd   -0.00153    0.02922    0.03211
 26 Pd    0.01080   -0.00517   -0.02013
 27 Pd    0.02877    0.01125    0.00633
 28 Pd   -0.00807    0.01076    0.04327
 29 Pd   -0.03593    0.02929   -0.03608
 30 Pd   -0.00193   -0.00367   -0.03187
 31 Au    0.00288   -0.02160   -0.00514
 32 Pd    0.03380   -0.00772    0.04553
 33 Pd    0.01837   -0.01052   -0.04068
 34 Pd   -0.01778   -0.00200    0.01735
 35 Au   -0.04025    0.02609   -0.00776
 36 Pd   -0.01555    0.01038   -0.03640
 37 Au    0.01636    0.00032    0.00039
 38 Pd    0.01957    0.01865    0.05264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363472   -0.002311   10.174810    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104547    2.211137   10.172839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591096    4.063268   10.880681    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832397    1.819530   10.768759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234043    3.671003   11.608723    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477547    1.475739   11.593901    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954880    3.317634   12.553408    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136059    1.111913   12.572027    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695529    2.949947   13.313875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894619    0.737991   13.317405    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372425    2.605089   14.153381    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609344    0.366545   14.109798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057530    2.213429   15.008611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274043   -0.012475   14.991768    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796834    1.852268   15.821752    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597411    4.029274   15.808026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534647    1.460240   16.604314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301845    3.650345   16.599684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218672    1.114696   17.495721    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985693    3.288835   17.651152    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939239    0.699929   18.317616    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.742946    2.902296   18.294816    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554726    0.393081   19.025383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383176    2.567693   19.024964    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873128    4.389842   10.114507    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677331    6.573241   10.085941    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363798    6.220918   10.834266    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012387    5.799750   11.622479    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751804    5.487316   12.526348    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491817    5.120717   13.325395    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176570    4.758619   14.143313    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653332    6.575444   15.002403    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847790    4.389131   14.980151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416544    6.205824   15.796739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101394    5.843506   16.589816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.786019    5.502514   17.646774    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481757    5.105062   18.248079    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.089527    4.813410   19.107418    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.840669    6.989455   18.980881    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 08:29:18  -112.268735  -3.06
iter:   2 08:30:19  -112.526522  -3.63  -3.05
iter:   3 08:31:21  -112.253834c -3.98  -2.49
iter:   4 08:32:22  -112.252561c -4.76  -3.36
iter:   5 08:33:24  -112.251930c -5.18  -3.49
iter:   6 08:34:25  -112.251395c -5.28  -3.58
iter:   7 08:35:27  -112.251147c -5.40  -3.71
iter:   8 08:36:28  -112.251615c -5.85  -3.87
iter:   9 08:37:30  -112.251018c -6.03  -3.88
iter:  10 08:38:32  -112.251189c -6.10  -3.89
iter:  11 08:39:33  -112.251164c -6.43  -4.19c
iter:  12 08:40:34  -112.251133c -6.69  -4.27c
iter:  13 08:41:34  -112.251098c -6.93  -4.36c
iter:  14 08:42:34  -112.251084c -6.98  -4.51c
iter:  15 08:43:36  -112.250915c -7.09  -4.63c
iter:  16 08:44:36  -112.251042c -7.38  -4.27c
iter:  17 08:45:37  -112.251036c -7.80c -4.78c

Converged after 17 iterations.

Dipole moment: (-0.786500, -1.952121, 0.187651) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.421395
Potential:      +28.381882
External:        +0.000000
XC:             +57.635792
Entropy (-ST):   -2.132245
Local:           -2.781192
--------------------------
Free energy:   -113.317158
Extrapolated:  -112.251036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42946    1.47236
  0   291     -0.38885    1.30049
  0   292     -0.37317    1.22760
  0   293     -0.33049    1.01822

  1   290     -0.38547    1.28501
  1   291     -0.35646    1.14703
  1   292     -0.34275    1.07935
  1   293     -0.30079    0.87046


Fermi level: -0.32684

No gap

Forces in eV/Ang:
  0 Pd    0.00608   -0.00210   -0.01892
  1 Pd   -0.00064   -0.00519    0.00056
  2 Pd   -0.00296   -0.00285   -0.00117
  3 Au    0.00002    0.00333    0.02197
  4 Pd    0.00669    0.00481    0.01432
  5 Pd    0.01381   -0.00720   -0.00334
  6 Pd    0.00346    0.00734    0.00652
  7 Au    0.00310    0.00517   -0.00899
  8 Pd    0.00145    0.01656    0.00895
  9 Pd   -0.00701    0.00899    0.02479
 10 Pd    0.00541    0.01708    0.00660
 11 Au    0.00989    0.00181   -0.01264
 12 Pd   -0.00618    0.00393    0.01735
 13 Pd   -0.00670   -0.01011    0.01626
 14 Au    0.01291   -0.00801    0.00163
 15 Pd    0.01869   -0.01068   -0.01976
 16 Pd    0.01371   -0.00055   -0.01747
 17 Pd    0.00330    0.00065   -0.01362
 18 Pd   -0.03188   -0.00061   -0.00092
 19 Au   -0.01971   -0.01380    0.01200
 20 Pd   -0.02267    0.00152   -0.00579
 21 Pd   -0.00120    0.00797   -0.00875
 22 Pd    0.01124   -0.01145   -0.03152
 23 Pd   -0.00263   -0.00270   -0.01650
 24 Pd   -0.00136    0.00400    0.01063
 25 Pd   -0.00602    0.01442    0.02897
 26 Pd    0.01364   -0.01039   -0.00709
 27 Pd    0.02834    0.00370   -0.00274
 28 Pd   -0.01362   -0.00686    0.02077
 29 Pd   -0.01332    0.00367   -0.02110
 30 Pd    0.00997   -0.00254   -0.00135
 31 Au   -0.00127   -0.01453   -0.00279
 32 Pd   -0.00143   -0.01324    0.02123
 33 Pd    0.00825   -0.02073   -0.04230
 34 Pd   -0.01340    0.00495    0.00912
 35 Au   -0.02030    0.00407   -0.01255
 36 Pd   -0.00725    0.00483   -0.02808
 37 Au    0.00689    0.00221    0.00630
 38 Pd    0.00890    0.01766    0.03762

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.212    17.212   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.670    92.670   1.2% |
Hamiltonian:                                13.926     0.067   0.0% |
 Atomic:                                     2.078     0.932   0.0% |
  XC Correction:                             1.146     1.146   0.0% |
 Calculate atomic Hamiltonians:              6.726     6.726   0.1% |
 Communicate:                                0.360     0.360   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.635     4.635   0.1% |
LCAO initialization:                        58.771     0.411   0.0% |
 LCAO eigensolver:                           5.099     0.001   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.250     0.250   0.0% |
  Orbital Layouts:                           0.267     0.267   0.0% |
  Potential matrix:                          4.486     4.486   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              51.797    51.797   0.7% |
 Set positions (LCAO WFS):                   1.465     0.363   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.670     0.670   0.0% |
  ST tci:                                    0.328     0.328   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.475     0.475   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                7496.780   161.052   2.1% ||
 Davidson:                                6521.315  1428.456  18.5% |------|
  Apply H:                                 528.081   518.102   6.7% |--|
   HMM T:                                    9.979     9.979   0.1% |
  Subspace diag:                          1100.440     0.040   0.0% |
   calc_h_matrix:                          750.624   213.844   2.8% ||
    Apply H:                               536.780   525.998   6.8% |--|
     HMM T:                                 10.781    10.781   0.1% |
   diagonalize:                             19.503    19.503   0.3% |
   rotate_psi:                             330.273   330.273   4.3% |-|
  calc. matrices:                         2392.388  1334.531  17.3% |------|
   Apply H:                               1057.857  1038.008  13.4% |----|
    HMM T:                                  19.849    19.849   0.3% |
  diagonalize:                             434.338   434.338   5.6% |-|
  rotate_psi:                              637.612   637.612   8.3% |--|
 Density:                                  461.726     0.007   0.0% |
  Atomic density matrices:                   1.576     1.576   0.0% |
  Mix:                                     183.116   183.116   2.4% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          276.896   276.889   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              326.497     1.599   0.0% |
  Atomic:                                   57.648    31.831   0.4% |
   XC Correction:                           25.816    25.816   0.3% |
  Calculate atomic Hamiltonians:           153.441   153.441   2.0% ||
  Communicate:                               6.400     6.400   0.1% |
  Poisson:                                   1.204     1.204   0.0% |
  XC 3D grid:                              106.205   106.205   1.4% ||
 Orthonormalize:                            26.190     0.003   0.0% |
  calc_s_matrix:                             4.520     4.520   0.1% |
  inverse-cholesky:                          0.451     0.451   0.0% |
  projections:                              14.297    14.297   0.2% |
  rotate_psi_s:                              6.919     6.919   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.764    37.764   0.5% |
-------------------------------------------------------------------
Total:                                              7717.629 100.0%

Memory usage: 944.79 MiB
Date: Mon Mar 27 08:45:54 2023
