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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 04:43:37 2023
Arch:   x86_64
Pid:    31041
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: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.86 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Au     Pd      Pd     Au          
              Au      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           Pd                                  
                          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 Pd     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 Pd     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 Pd     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 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     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 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Au     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 04:45:43  -145.974249
iter:   2 04:46:32  -139.994210  -1.25  -1.20
iter:   3 04:47:24  -142.327396  -1.54  -1.25
iter:   4 04:48:14  -131.339273  -1.51  -1.24
iter:   5 04:49:03  -124.906295  -0.81  -1.31
iter:   6 04:49:54  -119.567417  -1.31  -1.54
iter:   7 04:50:44  -115.824985  -1.96  -1.75
iter:   8 04:51:34  -113.745936  -2.05  -1.83
iter:   9 04:52:24  -113.220569  -2.21  -1.94
iter:  10 04:53:14  -113.102248  -2.39  -2.04
iter:  11 04:54:05  -112.673519  -3.13  -2.11
iter:  12 04:54:54  -112.516057  -3.43  -2.14
iter:  13 04:55:44  -112.404306c -2.98  -2.20
iter:  14 04:56:34  -112.226164  -2.79  -2.30
iter:  15 04:57:25  -112.222297c -3.53  -2.57
iter:  16 04:58:16  -112.212684c -3.78  -2.64
iter:  17 04:59:06  -112.201605c -3.85  -2.71
iter:  18 04:59:57  -112.194809c -4.01  -2.77
iter:  19 05:00:48  -112.190891c -4.32  -2.89
iter:  20 05:01:37  -112.181646c -4.45  -2.98
iter:  21 05:02:28  -112.181876c -5.02  -3.20
iter:  22 05:03:17  -112.181011c -5.02  -3.31
iter:  23 05:04:09  -112.180811c -5.35  -3.49
iter:  24 05:04:59  -112.182005c -5.66  -3.68
iter:  25 05:05:51  -112.180830c -6.12  -3.66
iter:  26 05:06:42  -112.181192c -6.17  -3.81
iter:  27 05:07:31  -112.180619c -6.12  -3.87
iter:  28 05:08:23  -112.180481c -6.45  -4.05c
iter:  29 05:09:14  -112.180390c -6.83  -4.15c
iter:  30 05:10:04  -112.180392c -6.73  -4.20c
iter:  31 05:10:55  -112.180697c -6.89  -4.29c
iter:  32 05:11:45  -112.180457c -7.39  -4.30c
iter:  33 05:12:37  -112.180627c -7.44c -4.40c

Converged after 33 iterations.

Dipole moment: (0.974622, -0.188509, -0.055783) |e|*Ang

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

Kinetic:       -190.916490
Potential:      +27.653770
External:        +0.000000
XC:             +54.674549
Entropy (-ST):   -2.106284
Local:           -2.539314
--------------------------
Free energy:   -113.233769
Extrapolated:  -112.180627

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41820    1.49176
  0   288     -0.39715    1.40794
  0   289     -0.37065    1.29190
  0   290     -0.32711    1.08276

  1   287     -0.37032    1.29038
  1   288     -0.35847    1.23524
  1   289     -0.32947    1.09445
  1   290     -0.30554    0.97507


Fermi level: -0.31052

No gap

Forces in eV/Ang:
  0 Pd    0.21374    0.17473    0.58763
  1 Pd    0.01501   -0.11582    0.45022
  2 Pd    0.18217    0.04710    0.14973
  3 Pd    0.05334   -0.07490    0.17127
  4 Pd   -0.12294   -0.08652   -0.31149
  5 Pd   -0.03901   -0.00041   -0.18433
  6 Pd   -0.05873   -0.13588   -0.02646
  7 Pd   -0.07447    0.01723   -0.09245
  8 Pd    0.09857    0.03380   -0.09813
  9 Pd   -0.01393   -0.07550   -0.12801
 10 Pd   -0.06980   -0.13199    0.03280
 11 Pd    0.04452    0.06450   -0.11087
 12 Pd   -0.20116   -0.24726   -0.20916
 13 Pd    0.10882    0.15613   -0.06063
 14 Au    0.00695   -0.23734   -0.40783
 15 Pd    0.26993    0.17639   -0.30620
 16 Pd    0.36872    0.00639   -0.31429
 17 Pd   -0.16423   -0.21507   -0.04461
 18 Pd    0.08017    0.15963    0.05189
 19 Au   -0.31335   -0.18040    0.59139
 20 Pd   -0.08684   -0.20083    0.10391
 21 Au    0.17556    0.10541    0.67413
 22 Au   -0.32834    0.20276    0.39342
 23 Pd    0.12537    0.10033   -0.14436
 24 Au   -0.08424   -0.07611   -0.26500
 25 Pd    0.03952    0.10124    0.12132
 26 Pd   -0.07441    0.06303    0.04532
 27 Pd   -0.17032    0.10210   -0.29097
 28 Pd    0.07888    0.09507    0.20617
 29 Pd   -0.14115   -0.03696   -0.08876
 30 Au    0.00909    0.05645   -0.00320
 31 Pd   -0.07036   -0.09261   -0.22220
 32 Pd    0.08162    0.13252   -0.47301
 33 Pd   -0.13290   -0.17635   -0.11397
 34 Pd    0.07168    0.07903   -0.29393
 35 Au    0.30535    0.30445    0.48472
 36 Pd   -0.01644   -0.04067   -0.05253
 37 Au   -0.24107   -0.21836    0.18923
 38 Au    0.08087    0.16695    0.03783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301022    0.017473   10.127777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075981    2.186629   10.114036    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605616    4.034764   10.903212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797901    1.824353   10.905366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267354    3.655034   11.676315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480914    1.465433   11.689031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966022    3.283730   12.524043    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169616    1.100828   12.517444    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699840    2.934328   13.336101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893758    0.725187   13.333113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375251    2.551382   14.168419    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591851    0.372819   14.154052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054364    2.173486   14.963449    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290529    0.015613   14.978301    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793262    1.808109   15.762806    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614392    4.047694   15.772969    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521687    1.466113   16.591386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263225    3.642179   16.618353    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185081    1.115069   17.447228    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.940561    3.279277   17.501178    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886467    0.712654   18.271656    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.707539    2.941489   18.328677    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554565    0.386645   19.119832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394768    2.574613   19.066053    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860888    4.388812   10.042514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668096    6.604759   10.081146    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374790    6.234569   10.892771    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057448    5.872107   11.678367    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774616    5.505035   12.547306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470700    5.125464   13.337038    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177972    4.768437   14.164819    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657107    6.585373   14.962145    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877474    4.409675   14.937063    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368941    6.210631   15.792192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081648    5.869801   16.593422    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797262    5.525974   17.490511    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483171    5.125094   18.256011    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.152957    4.740956   19.099413    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.979983    6.977698   19.084273    ( 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 05:13:51  -129.627102  -1.34
iter:   2 05:14:42  -192.893513  -0.74  -1.59
iter:   3 05:15:34  -120.355495  -1.50  -1.27
iter:   4 05:16:25  -113.339851  -1.97  -1.87
iter:   5 05:17:15  -112.623315  -2.54  -2.23
iter:   6 05:18:03  -112.531861  -3.24  -2.45
iter:   7 05:18:51  -112.481156c -3.41  -2.56
iter:   8 05:19:40  -112.531764c -3.45  -2.70
iter:   9 05:20:30  -112.479775c -3.86  -2.63
iter:  10 05:21:20  -112.439992c -4.35  -2.76
iter:  11 05:22:10  -112.436638c -4.71  -2.98
iter:  12 05:22:58  -112.432417c -4.85  -3.05
iter:  13 05:23:47  -112.431055c -4.73  -3.14
iter:  14 05:24:36  -112.433113c -4.79  -3.28
iter:  15 05:25:26  -112.440155c -4.86  -3.18
iter:  16 05:26:15  -112.430860c -5.25  -3.22
iter:  17 05:27:04  -112.430110c -5.28  -3.44
iter:  18 05:27:54  -112.429883c -5.44  -3.55
iter:  19 05:28:45  -112.429917c -5.82  -3.72
iter:  20 05:29:34  -112.429851c -6.14  -3.89
iter:  21 05:30:23  -112.430740c -5.95  -3.96
iter:  22 05:31:11  -112.429962c -6.66  -3.95
iter:  23 05:32:00  -112.430088c -7.01  -4.13c
iter:  24 05:32:49  -112.430212c -6.96  -4.21c
iter:  25 05:33:39  -112.430146c -6.84  -4.24c
iter:  26 05:34:28  -112.430073c -7.22  -4.38c
iter:  27 05:35:17  -112.430168c -7.55c -4.46c

Converged after 27 iterations.

Dipole moment: (-0.115710, -2.536181, 0.220432) |e|*Ang

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

Kinetic:       -197.673317
Potential:      +33.297514
External:        +0.000000
XC:             +55.587037
Entropy (-ST):   -2.105566
Local:           -2.588619
--------------------------
Free energy:   -113.482951
Extrapolated:  -112.430168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42569    1.48402
  0   288     -0.40771    1.41226
  0   289     -0.38043    1.29305
  0   290     -0.33270    1.06315

  1   287     -0.38092    1.29531
  1   288     -0.36554    1.22360
  1   289     -0.33970    1.09793
  1   290     -0.31482    0.97387


Fermi level: -0.32005

No gap

Forces in eV/Ang:
  0 Pd    0.14607    0.10566    0.28357
  1 Pd    0.05553   -0.03014    0.21687
  2 Pd   -0.01000    0.04872    0.01337
  3 Pd    0.06484    0.03135    0.05837
  4 Pd   -0.04932   -0.00038   -0.12267
  5 Pd   -0.05424    0.03459   -0.13235
  6 Pd   -0.03431    0.04531   -0.04054
  7 Pd   -0.08520    0.00729    0.09339
  8 Pd    0.03836   -0.00759   -0.09516
  9 Pd   -0.01731   -0.02368   -0.09892
 10 Pd    0.01043    0.01676   -0.17707
 11 Pd    0.05669   -0.05377   -0.11435
 12 Pd    0.00709    0.01279   -0.02842
 13 Pd    0.01689   -0.00800   -0.12720
 14 Au   -0.01910    0.17096    0.17137
 15 Pd   -0.11694   -0.04958    0.02200
 16 Pd   -0.08813   -0.04076    0.01250
 17 Pd    0.05444    0.01098   -0.07397
 18 Pd    0.07008   -0.05129    0.03267
 19 Au    0.19816    0.01626    0.12866
 20 Pd    0.08595    0.04720   -0.05732
 21 Au   -0.07585    0.03342    0.07390
 22 Au   -0.02961    0.00670    0.14102
 23 Pd    0.03425   -0.05510   -0.06225
 24 Au    0.02766   -0.05698   -0.04627
 25 Pd    0.03657   -0.06222    0.08925
 26 Pd   -0.02707    0.01077    0.00293
 27 Pd   -0.09310   -0.07673   -0.08196
 28 Pd   -0.09254    0.00471   -0.14473
 29 Pd    0.07774   -0.01367   -0.10204
 30 Au   -0.03513   -0.02721   -0.14754
 31 Pd   -0.05577   -0.01825    0.02912
 32 Pd    0.01535   -0.08204    0.10555
 33 Pd    0.04270    0.03714    0.01657
 34 Pd    0.06051   -0.02417    0.07424
 35 Au   -0.02605   -0.12831    0.14219
 36 Pd    0.06965   -0.01771   -0.02791
 37 Au   -0.12149    0.11674    0.03376
 38 Au   -0.13699    0.06307   -0.06099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320477    0.031914   10.168701    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082166    2.181305   10.145349    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607879    4.040811   10.907370    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805779    1.826323   10.914708    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259858    3.653413   11.657566    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474427    1.469109   11.671574    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961296    3.286071   12.519243    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159185    1.101919   12.525698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705724    2.934138   13.324178    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891661    0.721287   13.320243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375086    2.550755   14.150166    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598700    0.368273   14.139854    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051445    2.170331   14.956603    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294316    0.017613   14.963651    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791356    1.821975   15.773603    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606872    4.045637   15.769719    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519038    1.461891   16.586976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266020    3.639420   16.609664    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194006    1.112524   17.451655    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.955935    3.277713   17.525678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894032    0.714011   18.267451    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.702671    2.946973   18.348857    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545415    0.391062   19.142031    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400704    2.570580   19.056788    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862294    4.381355   10.032748    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672711    6.599984   10.092865    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370549    6.236867   10.893911    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044426    5.865803   11.664327    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766204    5.507273   12.535662    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476399    5.123334   13.324553    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174398    4.766571   14.149053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649885    6.581738   14.961187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880599    4.403361   14.939661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371060    6.211364   15.791875    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089399    5.868671   16.595957    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.800066    5.517874   17.514503    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490286    5.122465   18.252080    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.135619    4.749396   19.106463    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.966875    6.987462   19.078471    ( 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 05:36:31  -116.623745  -2.06
iter:   2 05:37:21  -139.872910  -1.36  -1.91
iter:   3 05:38:10  -114.835627  -1.97  -1.54
iter:   4 05:39:00  -112.688260  -2.54  -2.13
iter:   5 05:39:51  -112.543780  -3.24  -2.62
iter:   6 05:40:43  -112.515763c -3.75  -2.79
iter:   7 05:41:36  -112.517149c -4.39  -2.98
iter:   8 05:42:26  -112.498960c -4.16  -2.95
iter:   9 05:43:15  -112.500811c -4.79  -3.19
iter:  10 05:44:04  -112.496461c -5.17  -3.21
iter:  11 05:44:54  -112.495373c -5.32  -3.40
iter:  12 05:45:44  -112.495079c -5.35  -3.53
iter:  13 05:46:36  -112.495998c -5.74  -3.65
iter:  14 05:47:29  -112.495171c -5.76  -3.76
iter:  15 05:48:22  -112.495434c -5.72  -3.52
iter:  16 05:49:13  -112.494766c -6.14  -3.99
iter:  17 05:50:05  -112.494939c -6.37  -3.98
iter:  18 05:50:57  -112.494944c -6.60  -4.17c
iter:  19 05:51:47  -112.494878c -6.66  -4.27c
iter:  20 05:52:39  -112.494832c -7.06  -4.37c
iter:  21 05:53:31  -112.494870c -7.40  -4.46c
iter:  22 05:54:23  -112.494869c -7.27  -4.55c
iter:  23 05:55:15  -112.494754c -7.44c -4.71c

Converged after 23 iterations.

Dipole moment: (-0.220663, -3.597969, 0.345723) |e|*Ang

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

Kinetic:       -198.911359
Potential:      +34.325876
External:        +0.000000
XC:             +55.683385
Entropy (-ST):   -2.099774
Local:           -2.542768
--------------------------
Free energy:   -113.544641
Extrapolated:  -112.494754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43294    1.48651
  0   288     -0.41378    1.41002
  0   289     -0.38772    1.29620
  0   290     -0.34135    1.07339

  1   287     -0.38987    1.30599
  1   288     -0.37101    1.21824
  1   289     -0.34716    1.10222
  1   290     -0.32113    0.97242


Fermi level: -0.32665

No gap

Forces in eV/Ang:
  0 Pd    0.09414    0.04444    0.09327
  1 Pd    0.06902   -0.01562    0.08461
  2 Pd   -0.03840    0.02693   -0.06116
  3 Pd    0.03765    0.02766   -0.01485
  4 Pd   -0.02452   -0.00307   -0.10355
  5 Pd   -0.03257    0.02009   -0.10231
  6 Pd    0.01211    0.05704    0.03076
  7 Pd   -0.03693    0.02738    0.14622
  8 Pd   -0.01986   -0.01087    0.01856
  9 Pd    0.00530    0.03423    0.08092
 10 Pd   -0.02697    0.03390   -0.07392
 11 Pd   -0.02835    0.02744   -0.01493
 12 Pd    0.04604    0.04216    0.03865
 13 Pd   -0.03449   -0.05420   -0.01788
 14 Au    0.00232    0.01922    0.02015
 15 Pd   -0.03609   -0.02910    0.01752
 16 Pd   -0.05975   -0.03158    0.01152
 17 Pd    0.09124    0.00148   -0.06843
 18 Pd    0.06286   -0.03819   -0.02307
 19 Au    0.00761    0.06168    0.08429
 20 Pd    0.04409   -0.02293   -0.02662
 21 Au    0.02857   -0.01118    0.07185
 22 Au   -0.01500    0.03122    0.05921
 23 Pd   -0.00763   -0.02219   -0.06134
 24 Au    0.03265   -0.04313   -0.02974
 25 Pd    0.04203   -0.06015    0.02152
 26 Pd    0.00354    0.00259   -0.05623
 27 Pd   -0.06258   -0.09299   -0.05241
 28 Pd   -0.07660   -0.03477   -0.05650
 29 Pd    0.00991    0.02666    0.00455
 30 Au    0.01671   -0.00453   -0.03463
 31 Pd    0.00909   -0.00971    0.02123
 32 Pd   -0.03937   -0.02936    0.06230
 33 Pd    0.04258    0.03702   -0.02293
 34 Pd    0.02039   -0.04773    0.01477
 35 Au   -0.01323   -0.02682    0.07460
 36 Pd    0.01175   -0.01995   -0.03582
 37 Au   -0.03485    0.06663   -0.01147
 38 Au   -0.09751    0.02389   -0.02420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346331    0.047192   10.207728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096100    2.175254   10.177342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604624    4.048270   10.900950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815823    1.830832   10.918209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251355    3.651301   11.629483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465958    1.473933   11.645592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960556    3.294816   12.521804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147920    1.106971   12.551792    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706145    2.932666   13.320916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891448    0.724280   13.326258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369951    2.554530   14.130680    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597611    0.371370   14.130088    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055439    2.173114   14.957612    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291581    0.011435   14.953745    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790969    1.828615   15.777255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600639    4.041928   15.767885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512178    1.455047   16.583587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280151    3.636188   16.594419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208834    1.106966   17.450433    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.960569    3.285027   17.556133    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903496    0.708810   18.262438    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.706977    2.948685   18.376300    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535554    0.400136   19.165369    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403393    2.566314   19.041379    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867260    4.370376   10.020919    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681888    6.589313   10.102713    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368481    6.238949   10.885863    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026903    5.849205   11.646719    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751071    5.503672   12.523683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478992    5.126292   13.318896    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.175613    4.765623   14.136576    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647448    6.577618   14.961835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876507    4.397288   14.945809    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377418    6.215767   15.786858    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096811    5.861350   16.596338    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.802384    5.513241   17.542056    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495105    5.117689   18.244063    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119917    4.761473   19.109694    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.946356    6.997319   19.072453    ( 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 05:56:31  -115.251910  -2.05
iter:   2 05:57:22  -133.098429  -1.52  -2.00
iter:   3 05:58:13  -114.041949  -2.10  -1.61
iter:   4 05:59:06  -112.649209  -2.72  -2.21
iter:   5 05:59:58  -112.566104  -3.40  -2.72
iter:   6 06:00:50  -112.551204c -4.03  -2.90
iter:   7 06:01:43  -112.547381c -4.42  -3.03
iter:   8 06:02:36  -112.536362c -4.26  -3.07
iter:   9 06:03:28  -112.540550c -5.08  -3.34
iter:  10 06:04:20  -112.535506c -5.13  -3.28
iter:  11 06:05:13  -112.535273c -5.36  -3.49
iter:  12 06:06:07  -112.535521c -5.42  -3.60
iter:  13 06:07:00  -112.535495c -5.74  -3.70
iter:  14 06:07:53  -112.535694c -5.91  -3.78
iter:  15 06:08:43  -112.535077c -6.24  -3.99
iter:  16 06:09:31  -112.535537c -6.11  -3.88
iter:  17 06:10:19  -112.535164c -6.69  -4.13c
iter:  18 06:11:07  -112.535370c -6.84  -4.22c
iter:  19 06:11:56  -112.535288c -7.03  -4.26c
iter:  20 06:12:45  -112.535312c -7.07  -4.35c
iter:  21 06:13:34  -112.535309c -7.15  -4.47c
iter:  22 06:14:22  -112.535315c -7.57c -4.65c

Converged after 22 iterations.

Dipole moment: (-0.595409, -4.428907, 0.448316) |e|*Ang

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

Kinetic:       -199.509942
Potential:      +34.746158
External:        +0.000000
XC:             +55.803133
Entropy (-ST):   -2.086925
Local:           -2.531201
--------------------------
Free energy:   -113.578777
Extrapolated:  -112.535315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44124    1.48557
  0   288     -0.42271    1.41168
  0   289     -0.39758    1.30221
  0   290     -0.35388    1.09318

  1   287     -0.40192    1.32181
  1   288     -0.37874    1.21441
  1   289     -0.35672    1.10724
  1   290     -0.33086    0.97837


Fermi level: -0.33519

No gap

Forces in eV/Ang:
  0 Pd    0.04252   -0.01910   -0.05495
  1 Pd    0.06262   -0.02144   -0.01001
  2 Pd   -0.02803   -0.00427   -0.05141
  3 Pd   -0.01731   -0.00641   -0.02701
  4 Pd   -0.01203   -0.00884   -0.03351
  5 Pd    0.01291   -0.00477   -0.02358
  6 Pd    0.03132    0.00828    0.04074
  7 Pd    0.02947    0.01967    0.08373
  8 Pd   -0.02896    0.03539    0.03329
  9 Pd   -0.01908    0.01684    0.04728
 10 Pd   -0.02883    0.03408    0.02140
 11 Pd   -0.01237    0.02532   -0.01451
 12 Pd    0.02119    0.02107    0.08004
 13 Pd   -0.04846   -0.02144    0.05888
 14 Au   -0.00771   -0.00984    0.05138
 15 Pd    0.02374   -0.00423    0.03711
 16 Pd    0.01613    0.00461    0.01192
 17 Pd    0.02271   -0.01463   -0.02571
 18 Pd    0.00601   -0.02875   -0.04564
 19 Au   -0.00674    0.00425    0.04196
 20 Pd    0.01027   -0.01061   -0.02222
 21 Au   -0.00356   -0.01007   -0.00357
 22 Au   -0.01122   -0.00428   -0.01052
 23 Pd    0.01274    0.01860   -0.06598
 24 Au    0.01327   -0.00615   -0.02226
 25 Pd    0.02996    0.00718    0.01504
 26 Pd    0.00594    0.00866   -0.04967
 27 Pd   -0.02030   -0.03286   -0.02127
 28 Pd   -0.01329   -0.02008    0.02031
 29 Pd   -0.03473    0.02108    0.00555
 30 Au   -0.02330    0.01072   -0.00892
 31 Pd    0.00758   -0.03380    0.01320
 32 Pd   -0.00746    0.01869    0.05747
 33 Pd    0.03457   -0.00743   -0.00776
 34 Pd   -0.01028   -0.00223   -0.00387
 35 Au   -0.01317    0.01648    0.00297
 36 Pd   -0.00252   -0.01201   -0.05866
 37 Au    0.00175    0.02057   -0.02405
 38 Au   -0.02827   -0.00635   -0.00394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358479    0.049354   10.213090    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106908    2.170871   10.185728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601020    4.049797   10.894204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816419    1.831022   10.916788    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247432    3.649622   11.618141    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465270    1.474631   11.636030    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963622    3.297529   12.526565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148264    1.110364   12.567417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703488    2.936760   13.322821    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888779    0.726281   13.331253    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365528    2.559203   14.127667    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596860    0.374388   14.124749    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058228    2.175643   14.966609    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285734    0.008119   14.957355    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789702    1.830291   15.785493    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601610    4.040585   15.771600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512807    1.453928   16.583795    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285565    3.633417   16.587583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213227    1.102237   17.445246    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962480    3.286466   17.569774    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907296    0.706776   18.258356    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.706637    2.948507   18.383298    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531217    0.401756   19.171026    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.406245    2.567391   19.029456    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869862    4.366794   10.014841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687703    6.587844   10.107798    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368273    6.240686   10.878621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019729    5.841644   11.639234    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745858    5.500955   12.522716    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475873    5.129061   13.316930    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172466    4.766551   14.131305    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646978    6.572269   14.963357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875377    4.397783   14.954065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382944    6.215611   15.785006    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097831    5.859758   16.596170    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801627    5.513513   17.550330    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496542    5.115064   18.234999    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.115138    4.767040   19.108287    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.937789    6.999526   19.070214    ( 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 06:15:36  -112.665116  -2.80
iter:   2 06:16:23  -114.212717  -2.79  -2.63
iter:   3 06:17:11  -112.578218  -3.20  -2.11
iter:   4 06:18:01  -112.549592  -4.01  -3.03
iter:   5 06:18:49  -112.548453c -4.74  -3.37
iter:   6 06:19:37  -112.547635c -5.05  -3.42
iter:   7 06:20:26  -112.547124c -5.17  -3.56
iter:   8 06:21:13  -112.546844c -5.49  -3.74
iter:   9 06:22:03  -112.548570c -5.75  -3.85
iter:  10 06:22:52  -112.547089c -5.97  -3.75
iter:  11 06:23:41  -112.547128c -6.19  -4.01c
iter:  12 06:24:29  -112.547320c -6.34  -4.11c
iter:  13 06:25:17  -112.547002c -6.52  -4.18c
iter:  14 06:26:07  -112.546945c -6.85  -4.37c
iter:  15 06:26:55  -112.546851c -7.05  -4.43c
iter:  16 06:27:44  -112.547055c -7.11  -4.49c
iter:  17 06:28:32  -112.546844c -7.43c -4.51c

Converged after 17 iterations.

Dipole moment: (-0.793365, -4.511804, 0.461180) |e|*Ang

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

Kinetic:       -199.723343
Potential:      +34.905251
External:        +0.000000
XC:             +55.836892
Entropy (-ST):   -2.082029
Local:           -2.524629
--------------------------
Free energy:   -113.587858
Extrapolated:  -112.546844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44440    1.48605
  0   288     -0.42629    1.41390
  0   289     -0.40062    1.30222
  0   290     -0.35788    1.09793

  1   287     -0.40616    1.32718
  1   288     -0.38109    1.21106
  1   289     -0.35977    1.10727
  1   290     -0.33454    0.98154


Fermi level: -0.33823

No gap

Forces in eV/Ang:
  0 Pd    0.02388   -0.01522   -0.03727
  1 Pd    0.02903   -0.01324   -0.01076
  2 Pd   -0.01016   -0.01700   -0.02071
  3 Pd   -0.00046   -0.00634   -0.00183
  4 Pd   -0.00200   -0.01306   -0.00171
  5 Pd    0.02097   -0.00441    0.00626
  6 Pd    0.00972   -0.00026    0.03076
  7 Pd    0.01185    0.00328    0.01027
  8 Pd   -0.01912    0.01415    0.02255
  9 Pd    0.00306    0.01394    0.03447
 10 Pd   -0.01104    0.01405    0.02049
 11 Pd   -0.02082    0.02560   -0.00914
 12 Pd    0.00597    0.00937    0.04454
 13 Pd   -0.02229   -0.00331    0.02570
 14 Au    0.01070   -0.02199    0.00868
 15 Pd    0.02123   -0.00167    0.01740
 16 Pd    0.00898    0.00758    0.00483
 17 Pd    0.01511   -0.00056   -0.00390
 18 Pd   -0.00580   -0.01512   -0.01327
 19 Au   -0.02832   -0.00462    0.03434
 20 Pd   -0.01140   -0.01721    0.00227
 21 Au    0.00255   -0.00303   -0.00468
 22 Au   -0.00677    0.00310   -0.02435
 23 Pd    0.00698    0.01028   -0.03396
 24 Au    0.00682    0.00755   -0.00471
 25 Pd    0.00956    0.01066    0.01651
 26 Pd    0.00116    0.00238   -0.02142
 27 Pd    0.01633    0.00280   -0.01260
 28 Pd   -0.00967   -0.00141    0.02487
 29 Pd   -0.02327    0.01384   -0.01513
 30 Au   -0.01213   -0.00455   -0.01079
 31 Pd    0.01138   -0.01734    0.00075
 32 Pd   -0.01268    0.01234    0.03343
 33 Pd    0.01793   -0.00465   -0.01536
 34 Pd   -0.02227   -0.00311    0.00089
 35 Au   -0.00782    0.02132   -0.00278
 36 Pd   -0.00937   -0.00085   -0.03355
 37 Au    0.00878    0.00118   -0.01965
 38 Au   -0.00212    0.00073   -0.00065

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.214    14.214   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.037    75.037   1.2% |
Hamiltonian:                                11.910     0.067   0.0% |
 Atomic:                                     1.786     0.961   0.0% |
  XC Correction:                             0.825     0.825   0.0% |
 Calculate atomic Hamiltonians:              6.078     6.078   0.1% |
 Communicate:                                0.149     0.149   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.779     3.779   0.1% |
LCAO initialization:                        64.742     0.422   0.0% |
 LCAO eigensolver:                           5.276     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.276     0.276   0.0% |
  Potential matrix:                          4.896     4.896   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              57.578    57.578   0.9% |
 Set positions (LCAO WFS):                   1.466     0.378   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.686     0.686   0.0% |
  ST tci:                                    0.310     0.310   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.499     0.499   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6112.372   120.451   1.9% ||
 Davidson:                                5290.407  1121.663  17.8% |------|
  Apply H:                                 450.496   441.025   7.0% |--|
   HMM T:                                    9.471     9.471   0.2% |
  Subspace diag:                           902.093     0.034   0.0% |
   calc_h_matrix:                          631.679   162.431   2.6% ||
    Apply H:                               469.248   459.190   7.3% |--|
     HMM T:                                 10.058    10.058   0.2% |
   diagonalize:                             16.829    16.829   0.3% |
   rotate_psi:                             253.551   253.551   4.0% |-|
  calc. matrices:                         1944.761  1033.784  16.4% |------|
   Apply H:                                910.977   891.603  14.1% |-----|
    HMM T:                                  19.374    19.374   0.3% |
  diagonalize:                             369.441   369.441   5.9% |-|
  rotate_psi:                              501.953   501.953   8.0% |--|
 Density:                                  403.479     0.006   0.0% |
  Atomic density matrices:                   1.224     1.224   0.0% |
  Mix:                                     164.048   164.048   2.6% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          238.089   238.083   3.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              278.032     1.450   0.0% |
  Atomic:                                   44.197    24.356   0.4% |
   XC Correction:                           19.841    19.841   0.3% |
  Calculate atomic Hamiltonians:           140.324   140.324   2.2% ||
  Communicate:                               3.827     3.827   0.1% |
  Poisson:                                   1.014     1.014   0.0% |
  XC 3D grid:                               87.220    87.220   1.4% ||
 Orthonormalize:                            20.003     0.002   0.0% |
  calc_s_matrix:                             3.457     3.457   0.1% |
  inverse-cholesky:                          0.318     0.318   0.0% |
  projections:                              10.844    10.844   0.2% |
  rotate_psi_s:                              5.383     5.383   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.305    30.305   0.5% |
-------------------------------------------------------------------
Total:                                              6309.111 100.0%

Memory usage: 934.68 MiB
Date: Mon Mar 27 06:28:46 2023
