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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 04:12:15 2023
Arch:   x86_64
Pid:    88146
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: 176.06 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                          
             Pd     Pd      Pd     Au          
              Au      Au     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279646    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074478    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587398    4.030053   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831842   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279646    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484814    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971893    3.297316   12.526688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177062    1.099105   12.526688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689982    2.930948   13.345913    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382230    2.564579   14.165138    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587398    0.366368   14.165138    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074478    2.198211   14.984363    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279646    0.000000   14.984363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831842   15.803588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587398    4.030053   15.803588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484814    1.465474   16.622813    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279646    3.663685   16.622813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177062    1.099105   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971893    3.297316   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689982    2.930948   18.261262    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587398    0.366368   19.080487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382230    2.564579   19.080487    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869309    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664141    6.594633   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382230    6.228264   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074478    5.861896   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766725    5.495527   12.526688    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484814    5.129159   13.345913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177062    4.762790   14.165138    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664141    6.594633   14.984363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869309    4.396422   14.984363    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382230    6.228264   15.803588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074478    5.861896   16.622813    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766725    5.495527   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484814    5.129159   18.261262    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177062    4.762790   19.080487    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971893    6.961001   19.080487    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 04:14:36  -144.585920
iter:   2 04:15:25  -137.693078  -1.29  -1.20
iter:   3 04:16:15  -145.160153  -1.48  -1.26
iter:   4 04:17:05  -130.307482  -1.46  -1.22
iter:   5 04:17:54  -122.697781  -0.73  -1.32
iter:   6 04:18:42  -117.568666  -1.53  -1.61
iter:   7 04:19:32  -115.145161  -2.08  -1.76
iter:   8 04:20:21  -113.605211  -1.91  -1.82
iter:   9 04:21:10  -112.929734  -2.43  -1.95
iter:  10 04:22:00  -112.040927  -2.43  -2.00
iter:  11 04:22:51  -111.990809  -3.07  -2.14
iter:  12 04:23:42  -111.665076  -2.78  -2.17
iter:  13 04:24:31  -111.639882  -2.82  -2.34
iter:  14 04:25:20  -111.609682c -3.44  -2.42
iter:  15 04:26:11  -111.550124c -3.62  -2.47
iter:  16 04:27:00  -111.530831c -3.99  -2.58
iter:  17 04:27:49  -111.525197c -3.56  -2.66
iter:  18 04:28:38  -111.535272c -4.05  -2.79
iter:  19 04:29:29  -111.516330c -4.47  -2.80
iter:  20 04:30:20  -111.516983c -4.72  -3.01
iter:  21 04:31:09  -111.510545c -4.45  -3.09
iter:  22 04:31:59  -111.510302c -5.26  -3.31
iter:  23 04:32:49  -111.509906c -5.68  -3.38
iter:  24 04:33:37  -111.509103c -5.28  -3.41
iter:  25 04:34:26  -111.511076c -5.48  -3.45
iter:  26 04:35:16  -111.510170c -5.83  -3.47
iter:  27 04:36:06  -111.510153c -5.76  -3.57
iter:  28 04:36:56  -111.509183c -5.68  -3.71
iter:  29 04:37:44  -111.509502c -6.62  -3.99
iter:  30 04:38:34  -111.509618c -6.69  -4.14c
iter:  31 04:39:23  -111.509357c -7.06  -4.29c
iter:  32 04:40:03  -111.509591c -7.20  -4.29c
iter:  33 04:40:50  -111.509568c -7.35  -4.43c
iter:  34 04:41:37  -111.509566c -7.39  -4.51c
iter:  35 04:42:22  -111.509524c -7.98c -4.59c

Converged after 35 iterations.

Dipole moment: (-0.606217, -0.441345, -0.046370) |e|*Ang

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

Kinetic:       -181.642510
Potential:      +20.646534
External:        +0.000000
XC:             +53.105790
Entropy (-ST):   -2.083587
Local:           -2.577544
--------------------------
Free energy:   -112.551318
Extrapolated:  -111.509524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39426    1.42519
  0   288     -0.36464    1.29671
  0   289     -0.35591    1.25641
  0   290     -0.32290    1.09690

  1   287     -0.39182    1.41512
  1   288     -0.35635    1.25844
  1   289     -0.33495    1.15617
  1   290     -0.29586    0.96200


Fermi level: -0.30346

No gap

Forces in eV/Ang:
  0 Pd    0.24877    0.09292    0.62946
  1 Pd    0.10631   -0.01296    0.45246
  2 Pd   -0.06961   -0.04090   -0.03860
  3 Pd    0.02417    0.16355   -0.06404
  4 Pd    0.06716   -0.13059   -0.31670
  5 Pd    0.04180    0.03966   -0.36718
  6 Pd   -0.13418    0.18861   -0.10630
  7 Pd   -0.21533    0.02558   -0.15146
  8 Pd   -0.02200    0.16074   -0.03460
  9 Au   -0.28650    0.24626   -0.15319
 10 Pd    0.19547   -0.04168    0.08688
 11 Au    0.46570    0.23247   -0.13261
 12 Pd   -0.21284   -0.01835   -0.12304
 13 Pd    0.14927   -0.01936    0.00806
 14 Pd   -0.06381    0.26517    0.07043
 15 Pd   -0.07594   -0.22554    0.02945
 16 Pd    0.23247    0.33577   -0.09724
 17 Pd   -0.09527   -0.33913   -0.10955
 18 Pd    0.07406    0.17047    0.03587
 19 Au    0.05029   -0.34077    0.46981
 20 Pd   -0.02177    0.04122    0.05505
 21 Pd    0.15389   -0.08180   -0.01750
 22 Au   -0.31468    0.48786    0.47519
 23 Pd    0.04066    0.14643   -0.18528
 24 Pd   -0.00151   -0.01544    0.29674
 25 Pd   -0.10689   -0.06171   -0.03799
 26 Pd    0.06857   -0.04117   -0.34284
 27 Pd    0.01043   -0.15315   -0.36728
 28 Pd   -0.31527   -0.12681   -0.01400
 29 Au   -0.12071   -0.52285   -0.17286
 30 Pd    0.37140   -0.22422   -0.02365
 31 Pd   -0.32111    0.08653   -0.00771
 32 Pd   -0.02550    0.01998   -0.43895
 33 Au   -0.09478   -0.09120    0.17603
 34 Pd    0.18582   -0.00608   -0.36955
 35 Au    0.34345    0.08745    0.53178
 36 Pd   -0.16873   -0.20708    0.07894
 37 Au   -0.23874   -0.24550    0.25343
 38 Au    0.07648    0.15418    0.02733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304523    0.009292   10.131960    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085108    2.196915   10.114260    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580437    4.025964   10.884379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794984    1.848197   10.881835    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286362    3.650626   11.675794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488994    1.469440   11.670746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958475    3.316178   12.516058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155529    1.101663   12.511543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687783    2.947022   13.342453    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866501    0.757363   13.330594    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401777    2.560412   14.173826    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633969    0.389615   14.151877    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053194    2.196376   14.972059    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294573   -0.001936   14.985169    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786186    1.858360   15.810631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579804    4.007499   15.806533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508061    1.499051   16.613089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270119    3.629772   16.611857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184467    1.116153   17.445625    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976922    3.263239   17.489018    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892974    0.736859   18.266768    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705371    2.922768   18.259513    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.555930    0.415154   19.128006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386296    2.579223   19.061959    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869159    4.394878   10.098688    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653452    6.588462   10.065215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389087    6.224148   10.853955    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.075521    5.846580   11.670735    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735198    5.482846   12.525288    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.472743    5.076874   13.328627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.214202    4.740368   14.162773    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.632031    6.603286   14.983592    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866759    4.398420   14.940469    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372752    6.219144   15.821191    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093060    5.861288   16.585858    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801070    5.504272   17.495216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467942    5.108451   18.269156    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.153188    4.738240   19.105830    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.979541    6.976419   19.083220    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 04:43:37  -128.004483  -1.30
iter:   2 04:44:26  -196.299909  -0.69  -1.59
iter:   3 04:45:14  -120.840722  -1.43  -1.26
iter:   4 04:46:01  -113.304399  -1.91  -1.83
iter:   5 04:46:49  -112.414480  -2.64  -2.21
iter:   6 04:47:38  -112.099286  -2.71  -2.32
iter:   7 04:48:27  -112.096895  -3.23  -2.37
iter:   8 04:49:15  -111.876491c -3.39  -2.40
iter:   9 04:50:02  -111.832635c -3.80  -2.65
iter:  10 04:50:50  -111.824496c -3.79  -2.81
iter:  11 04:51:36  -111.817093c -4.44  -2.94
iter:  12 04:52:22  -111.819221c -4.83  -3.00
iter:  13 04:53:10  -111.815635c -4.38  -3.04
iter:  14 04:53:59  -111.820081c -4.80  -3.11
iter:  15 04:54:47  -111.813628c -4.78  -3.18
iter:  16 04:55:35  -111.812573c -5.10  -3.41
iter:  17 04:56:24  -111.812397c -5.25  -3.57
iter:  18 04:57:13  -111.812080c -5.49  -3.69
iter:  19 04:58:00  -111.812134c -5.80  -3.79
iter:  20 04:58:48  -111.811132c -5.71  -3.89
iter:  21 04:59:37  -111.812099c -6.26  -3.78
iter:  22 05:00:27  -111.811622c -6.72  -4.06c
iter:  23 05:01:09  -111.811631c -6.83  -4.23c
iter:  24 05:01:44  -111.811567c -6.80  -4.27c
iter:  25 05:02:19  -111.811675c -6.89  -4.42c
iter:  26 05:02:55  -111.811699c -7.25  -4.63c
iter:  27 05:03:30  -111.811760c -7.42c -4.78c

Converged after 27 iterations.

Dipole moment: (-0.107763, -1.327789, 0.056016) |e|*Ang

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

Kinetic:       -191.228034
Potential:      +28.872139
External:        +0.000000
XC:             +54.159961
Entropy (-ST):   -2.075164
Local:           -2.578245
--------------------------
Free energy:   -112.849342
Extrapolated:  -111.811760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39748    1.39769
  0   288     -0.37542    1.30097
  0   289     -0.36257    1.24147
  0   290     -0.33382    1.10221

  1   287     -0.39915    1.40467
  1   288     -0.36345    1.24559
  1   289     -0.34521    1.15820
  1   290     -0.30278    0.94741


Fermi level: -0.31330

No gap

Forces in eV/Ang:
  0 Pd    0.15232    0.04538    0.26840
  1 Pd    0.11011   -0.00378    0.20969
  2 Pd   -0.01943    0.00445   -0.12911
  3 Pd    0.05466    0.04083   -0.02669
  4 Pd   -0.03612   -0.00542   -0.22379
  5 Pd   -0.06877    0.07253   -0.23756
  6 Pd   -0.09022    0.01163   -0.02853
  7 Pd   -0.13192    0.01036    0.08045
  8 Pd   -0.06070   -0.10753   -0.04838
  9 Au    0.08222   -0.09106    0.00637
 10 Pd    0.11657    0.01947   -0.11312
 11 Au   -0.09723   -0.12569   -0.07269
 12 Pd   -0.00632    0.00866   -0.01372
 13 Pd    0.05057   -0.00103   -0.07040
 14 Pd   -0.04512   -0.02702   -0.07128
 15 Pd   -0.10610    0.03126   -0.02690
 16 Pd   -0.00488   -0.10014    0.02873
 17 Pd    0.11636    0.06277   -0.02855
 18 Pd    0.04258   -0.04353    0.09321
 19 Au    0.03760    0.12427    0.21531
 20 Pd    0.03401   -0.04433    0.07416
 21 Pd    0.03933   -0.01547    0.03011
 22 Au   -0.02859    0.05045    0.24658
 23 Pd    0.00933    0.00703   -0.03362
 24 Pd    0.02745   -0.04736    0.07052
 25 Pd    0.04383   -0.08094    0.01331
 26 Pd   -0.02464    0.02571   -0.07770
 27 Pd   -0.17852   -0.08343   -0.16164
 28 Pd   -0.04670    0.08259   -0.04530
 29 Au    0.14341    0.18611   -0.05474
 30 Pd   -0.03596    0.05163   -0.09770
 31 Pd   -0.00454   -0.02480   -0.02765
 32 Pd    0.03446   -0.04381    0.08544
 33 Au    0.02878    0.01758   -0.08040
 34 Pd    0.07179   -0.05487    0.06806
 35 Au   -0.02020   -0.03858    0.22703
 36 Pd    0.04978   -0.04842    0.07768
 37 Au   -0.09936    0.09080   -0.05042
 38 Au   -0.13811    0.03629   -0.11314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326705    0.016285   10.174956    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099639    2.196225   10.147047    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576833    4.025626   10.869102    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801612    1.856125   10.877530    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283683    3.647345   11.644202    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482133    1.478389   11.636576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945607    3.321342   12.510681    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136320    1.103349   12.517471    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680522    2.938245   13.336316    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869864    0.752184   13.328175    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418856    2.561744   14.162911    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632588    0.380269   14.141007    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048130    2.196973   14.968002    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303301   -0.002448   14.977434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779818    1.860754   15.804075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566345    4.006392   15.804117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512270    1.494685   16.614323    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281227    3.629877   16.606412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190761    1.114756   17.456818    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982170    3.270211   17.522790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896345    0.732729   18.276215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712933    2.919359   18.262533    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546284    0.430797   19.165398    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388175    2.583008   19.054395    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872208    4.389248   10.112673    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656182    6.578118   10.065931    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387725    6.226191   10.838221    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055703    5.834085   11.645083    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723507    5.489519   12.519919    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486364    5.087059   13.318947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217767    4.741573   14.151326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.624951    6.602274   14.980333    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870104    4.393912   14.941073    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374042    6.219251   15.815771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104918    5.855006   16.585933    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.805831    5.501733   17.531571    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470075    5.098781   18.279487    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.137155    4.743405   19.105359    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965610    6.983646   19.071084    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:04:23  -116.549205  -1.92
iter:   2 05:04:58  -144.875716  -1.27  -1.88
iter:   3 05:05:33  -115.317836  -1.91  -1.50
iter:   4 05:06:08  -112.226534  -2.42  -2.06
iter:   5 05:06:44  -111.992217  -3.19  -2.55
iter:   6 05:07:19  -111.941133c -3.40  -2.71
iter:   7 05:07:53  -111.934543c -4.06  -2.85
iter:   8 05:08:28  -111.914186c -4.55  -2.85
iter:   9 05:09:04  -111.906386c -4.42  -2.99
iter:  10 05:09:39  -111.900865c -4.64  -3.16
iter:  11 05:10:13  -111.900735c -5.30  -3.30
iter:  12 05:10:49  -111.899216c -4.89  -3.36
iter:  13 05:11:24  -111.900144c -5.28  -3.33
iter:  14 05:11:59  -111.898830c -5.76  -3.63
iter:  15 05:12:35  -111.898544c -5.47  -3.64
iter:  16 05:13:10  -111.898695c -6.02  -3.94
iter:  17 05:13:46  -111.898363c -6.35  -4.06c
iter:  18 05:14:21  -111.898545c -6.37  -4.11c
iter:  19 05:14:56  -111.898211c -6.55  -4.26c
iter:  20 05:15:32  -111.898420c -7.09  -4.36c
iter:  21 05:16:06  -111.898284c -7.20  -4.47c
iter:  22 05:16:41  -111.898373c -7.33  -4.51c
iter:  23 05:17:17  -111.898441c -7.44c -4.71c

Converged after 23 iterations.

Dipole moment: (-0.107922, -1.984519, 0.133723) |e|*Ang

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

Kinetic:       -193.553238
Potential:      +30.737234
External:        +0.000000
XC:             +54.527297
Entropy (-ST):   -2.061744
Local:           -2.578863
--------------------------
Free energy:   -112.929313
Extrapolated:  -111.898441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40053    1.37828
  0   288     -0.38574    1.31322
  0   289     -0.36922    1.23691
  0   290     -0.34016    1.09591

  1   287     -0.40599    1.40144
  1   288     -0.37255    1.25257
  1   289     -0.35093    1.14895
  1   290     -0.31059    0.94841


Fermi level: -0.32092

No gap

Forces in eV/Ang:
  0 Pd    0.09680    0.01283    0.04382
  1 Pd    0.08932   -0.04038    0.05863
  2 Pd    0.01205    0.03793   -0.04581
  3 Pd    0.02837   -0.02195   -0.00765
  4 Pd   -0.09635    0.02066   -0.15166
  5 Pd   -0.07851    0.04511   -0.10090
  6 Pd   -0.01079   -0.03364    0.09709
  7 Pd   -0.00898    0.00777    0.15501
  8 Pd    0.04714    0.01184   -0.05126
  9 Au   -0.01378   -0.03662   -0.03759
 10 Pd   -0.08552    0.03418   -0.09263
 11 Au    0.02093    0.01474   -0.07118
 12 Pd    0.07702    0.01560    0.05156
 13 Pd   -0.05804   -0.01415   -0.02784
 14 Pd   -0.04802   -0.05619    0.01132
 15 Pd    0.00495    0.04190   -0.04339
 16 Pd   -0.02102   -0.10570   -0.01121
 17 Pd    0.05950    0.06302   -0.03748
 18 Pd    0.07107   -0.02706    0.01359
 19 Au    0.03443    0.04561    0.10646
 20 Pd    0.04761   -0.04844    0.02131
 21 Pd    0.00836   -0.02980    0.00675
 22 Au   -0.04131   -0.03179    0.09987
 23 Pd    0.00320   -0.01551   -0.01211
 24 Pd    0.02695   -0.03340   -0.01310
 25 Pd    0.08475   -0.03291    0.03510
 26 Pd   -0.03642    0.02981   -0.08970
 27 Pd   -0.16509   -0.04186   -0.05087
 28 Pd    0.02657    0.02775   -0.00294
 29 Au   -0.00417    0.00860   -0.05884
 30 Pd   -0.02368    0.06997   -0.06028
 31 Pd    0.03675   -0.04584    0.04714
 32 Pd   -0.00355   -0.02808    0.10216
 33 Au    0.03920    0.02935    0.05158
 34 Pd    0.00826   -0.02174    0.03738
 35 Au   -0.00797   -0.01335    0.10443
 36 Pd    0.05084    0.02337   -0.01150
 37 Au   -0.04673    0.11471   -0.03252
 38 Au   -0.12551    0.02027   -0.03867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355298    0.022685   10.209482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121763    2.189373   10.177018    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576214    4.030956   10.854332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809454    1.858333   10.873546    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268058    3.647486   11.601763    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467078    1.490136   11.600339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936306    3.320735   12.522217    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123377    1.105670   12.542825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684336    2.938028   13.324961    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865728    0.747029   13.319242    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415653    2.567245   14.144306    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.640968    0.381126   14.123117    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055334    2.199487   14.972755    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300007   -0.005156   14.969561    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768509    1.856246   15.803693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559969    4.009727   15.796512    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513750    1.480099   16.611931    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294588    3.635711   16.596633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205799    1.111930   17.464580    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990649    3.276454   17.560981    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905153    0.723679   18.284624    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719638    2.912074   18.264780    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.531441    0.439000   19.204288    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390048    2.584107   19.046712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877853    4.381182   10.120714    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669512    6.567381   10.071337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382187    6.231336   10.812577    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020603    5.819819   11.620682    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.718426    5.495430   12.516801    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490524    5.086711   13.303060    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220235    4.750424   14.136226    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.623538    6.595632   14.986171    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870777    4.387640   14.952094    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379664    6.222815   15.823566    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113986    5.848594   16.587334    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.810989    5.499523   17.571396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477018    5.095457   18.283418    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.119432    4.760889   19.103117    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940292    6.992080   19.059702    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:18:09  -114.998809  -1.88
iter:   2 05:18:44  -133.377096  -1.50  -1.97
iter:   3 05:19:20  -113.750403  -2.03  -1.61
iter:   4 05:19:55  -112.051040  -2.62  -2.18
iter:   5 05:20:29  -112.009906  -3.32  -2.70
iter:   6 05:21:05  -111.992149c -3.82  -2.74
iter:   7 05:21:40  -111.967984c -4.40  -2.87
iter:   8 05:22:15  -111.958824c -4.12  -2.99
iter:   9 05:22:49  -111.958694c -4.77  -3.15
iter:  10 05:23:24  -111.952270c -4.82  -3.21
iter:  11 05:23:59  -111.953267c -5.21  -3.41
iter:  12 05:24:33  -111.951995c -5.36  -3.53
iter:  13 05:25:08  -111.952850c -5.41  -3.54
iter:  14 05:25:43  -111.952071c -5.92  -3.79
iter:  15 05:26:26  -111.952264c -5.81  -3.81
iter:  16 05:27:14  -111.952491c -6.07  -3.96
iter:  17 05:28:04  -111.951737c -6.38  -3.95
iter:  18 05:28:54  -111.951903c -6.72  -4.13c
iter:  19 05:29:43  -111.951642c -6.48  -4.19c
iter:  20 05:30:33  -111.951749c -7.21  -4.31c
iter:  21 05:31:24  -111.951746c -7.09  -4.39c
iter:  22 05:32:14  -111.951791c -7.15  -4.43c
iter:  23 05:33:05  -111.952016c -7.28  -4.56c
iter:  24 05:33:53  -111.951906c -7.86c -4.75c

Converged after 24 iterations.

Dipole moment: (-0.754317, -2.614557, 0.209825) |e|*Ang

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

Kinetic:       -195.702079
Potential:      +32.448417
External:        +0.000000
XC:             +54.897562
Entropy (-ST):   -2.044799
Local:           -2.573406
--------------------------
Free energy:   -112.974305
Extrapolated:  -111.951906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40854    1.36419
  0   288     -0.40011    1.32707
  0   289     -0.37984    1.23378
  0   290     -0.35111    1.09428

  1   287     -0.41737    1.40185
  1   288     -0.38571    1.26133
  1   289     -0.35911    1.13374
  1   290     -0.32264    0.95223


Fermi level: -0.33220

No gap

Forces in eV/Ang:
  0 Pd    0.03801   -0.00881   -0.07912
  1 Pd    0.03210   -0.05850   -0.02606
  2 Pd    0.00565    0.02670   -0.04563
  3 Pd    0.00019   -0.02997   -0.00878
  4 Pd   -0.04511   -0.02010   -0.05583
  5 Pd    0.01275   -0.02293   -0.01418
  6 Pd    0.03967    0.00699    0.09141
  7 Pd    0.01255    0.01382    0.07568
  8 Pd   -0.01120    0.02735    0.00388
  9 Au    0.03171    0.00480    0.03402
 10 Pd   -0.06992    0.05578    0.00316
 11 Au   -0.07375    0.05253   -0.03062
 12 Pd    0.01163    0.00625    0.09003
 13 Pd   -0.03131   -0.00549    0.04845
 14 Pd    0.02443   -0.05164    0.01227
 15 Pd    0.06083   -0.00345    0.00489
 16 Pd    0.00123   -0.00806   -0.01254
 17 Pd   -0.00508   -0.02418   -0.02965
 18 Pd    0.03328   -0.00226   -0.04546
 19 Au   -0.00157   -0.00947    0.03535
 20 Pd    0.00934   -0.01124    0.00716
 21 Pd    0.02036   -0.02225   -0.02378
 22 Au   -0.03467   -0.01012    0.00557
 23 Pd   -0.00022   -0.01131   -0.03342
 24 Pd   -0.00190   -0.00127   -0.02261
 25 Pd    0.04762    0.00684    0.00004
 26 Pd   -0.02412    0.02595   -0.05925
 27 Pd   -0.00969   -0.02317   -0.00783
 28 Pd   -0.01415   -0.03297    0.03891
 29 Au   -0.00640    0.05896    0.00016
 30 Pd   -0.06824    0.02122    0.00052
 31 Pd    0.03564   -0.04969    0.03532
 32 Pd   -0.00202    0.00710    0.07017
 33 Au    0.04052    0.00813   -0.02406
 34 Pd   -0.00058    0.00436    0.00074
 35 Au   -0.00950    0.00469    0.00478
 36 Pd   -0.01135    0.01898   -0.04865
 37 Au    0.01394    0.04618    0.00162
 38 Au   -0.05093    0.01114    0.02694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367336    0.023556   10.211085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131027    2.181099   10.182943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576330    4.034986   10.844690    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811535    1.856128   10.871290    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259779    3.644607   11.584166    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465372    1.490368   11.588466    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937981    3.322224   12.534465    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120419    1.107929   12.556676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682850    2.940526   13.322811    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868870    0.746455   13.321383    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408734    2.574970   14.140467    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633909    0.386849   14.115107    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057184    2.200708   14.983805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296775   -0.006351   14.973232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768777    1.849827   15.804487    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564684    4.009513   15.795585    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514851    1.476564   16.610041    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297315    3.633436   16.590716    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213096    1.111220   17.461663    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992510    3.276736   17.575797    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908103    0.720401   18.287970    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724190    2.907715   18.262607    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523391    0.441370   19.216036    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390583    2.583497   19.040391    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878905    4.379047   10.121171    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677663    6.565217   10.072294    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378283    6.235495   10.799067    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011396    5.813125   11.612482    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.714282    5.493040   12.520359    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491767    5.094225   13.299167    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213249    4.754355   14.132488    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.626474    6.588528   14.991050    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870974    4.386973   14.961969    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.385514    6.224307   15.821626    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116915    5.847358   16.587261    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811607    5.499539   17.583162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476874    5.095922   18.279423    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.116139    4.769678   19.103161    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.928491    6.995783   19.059752    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:35:11  -112.118365  -2.68
iter:   2 05:36:01  -112.940659  -2.90  -2.60
iter:   3 05:36:50  -112.093628  -3.18  -2.24
iter:   4 05:37:42  -111.970852  -4.00  -2.63
iter:   5 05:38:32  -111.969055c -4.60  -3.27
iter:   6 05:39:22  -111.968925c -4.95  -3.31
iter:   7 05:40:11  -111.966490c -4.98  -3.44
iter:   8 05:41:01  -111.966560c -5.36  -3.56
iter:   9 05:41:52  -111.966310c -5.60  -3.72
iter:  10 05:42:41  -111.967584c -5.77  -3.84
iter:  11 05:43:30  -111.966449c -6.23  -3.87
iter:  12 05:44:21  -111.966664c -6.18  -4.02c
iter:  13 05:45:11  -111.966814c -6.53  -4.18c
iter:  14 05:46:01  -111.966367c -6.57  -4.22c
iter:  15 05:46:51  -111.966358c -6.97  -4.37c
iter:  16 05:47:42  -111.966338c -7.18  -4.46c
iter:  17 05:48:33  -111.966348c -7.17  -4.53c
iter:  18 05:49:22  -111.966503c -7.43c -4.68c

Converged after 18 iterations.

Dipole moment: (-1.143396, -2.763357, 0.229736) |e|*Ang

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

Kinetic:       -196.747434
Potential:      +33.284563
External:        +0.000000
XC:             +55.084901
Entropy (-ST):   -2.038435
Local:           -2.569315
--------------------------
Free energy:   -112.985720
Extrapolated:  -111.966503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41322    1.36674
  0   288     -0.40340    1.32354
  0   289     -0.38380    1.23319
  0   290     -0.35576    1.09705

  1   287     -0.42268    1.40695
  1   288     -0.39032    1.26378
  1   289     -0.36139    1.12485
  1   290     -0.32610    0.94910


Fermi level: -0.33629

No gap

Forces in eV/Ang:
  0 Pd    0.02166   -0.00736   -0.04380
  1 Pd    0.01002   -0.02929    0.00308
  2 Pd   -0.00308    0.00441   -0.00263
  3 Pd   -0.00038   -0.00031    0.00539
  4 Pd   -0.00112   -0.02090   -0.00837
  5 Pd    0.03448   -0.03002    0.01390
  6 Pd   -0.00147   -0.00560    0.02868
  7 Pd    0.01797    0.00091    0.01118
  8 Pd    0.00323    0.05047   -0.00548
  9 Au   -0.03231    0.01601    0.01828
 10 Pd   -0.03398    0.01497   -0.00581
 11 Au    0.00749    0.03489   -0.03295
 12 Pd    0.00415   -0.00470    0.03872
 13 Pd   -0.03695    0.00122    0.01648
 14 Pd    0.01675    0.00055    0.02914
 15 Pd    0.03136   -0.00734    0.00862
 16 Pd    0.00710   -0.00062   -0.01328
 17 Pd   -0.00429   -0.00565    0.01544
 18 Pd    0.00111   -0.01796   -0.00601
 19 Au    0.00197   -0.00973    0.01528
 20 Pd   -0.00851   -0.00051   -0.00669
 21 Pd    0.00092    0.00240   -0.02873
 22 Au   -0.01986   -0.00584   -0.02088
 23 Pd    0.01468    0.00684   -0.03131
 24 Pd   -0.00942   -0.00081    0.00066
 25 Pd    0.00021    0.01578    0.01883
 26 Pd    0.00822    0.00108   -0.02838
 27 Pd    0.01844    0.00656    0.00851
 28 Pd   -0.00433   -0.00656    0.01948
 29 Au   -0.02625    0.01201   -0.03513
 30 Pd   -0.02507    0.00156   -0.00761
 31 Pd    0.01502   -0.03002    0.01785
 32 Pd   -0.00656   -0.00208    0.05916
 33 Au    0.03095   -0.00054   -0.00180
 34 Pd   -0.00681    0.00148    0.01423
 35 Au   -0.02583    0.00407   -0.01133
 36 Pd   -0.00364    0.00356   -0.04336
 37 Au    0.00523   -0.00121   -0.00617
 38 Au   -0.00275    0.01276    0.01508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374653    0.023130   10.207587    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135695    2.174874   10.186542    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575797    4.036695   10.840848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812444    1.855815   10.871229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257141    3.640951   11.576646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469093    1.486888   11.585420    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937537    3.321939   12.541436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121114    1.108729   12.562492    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682503    2.947348   13.321107    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865796    0.747859   13.324427    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403084    2.579192   14.137803    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632500    0.392269   14.107909    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058212    2.200454   14.991903    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291222   -0.006518   14.975918    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770764    1.848037   15.808191    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569432    4.008670   15.796300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516100    1.474817   16.607911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298302    3.632507   16.591027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215528    1.108277   17.460764    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993572    3.276342   17.583467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907987    0.719127   18.288487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725821    2.906755   18.258329    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518278    0.441616   19.218181    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392807    2.584338   19.034176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878109    4.378011   10.121929    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680181    6.566193   10.075235    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378195    6.236929   10.790969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010105    5.811615   11.610241    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.712237    5.492109   12.523622    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489502    5.099067   13.292877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207792    4.755978   14.129721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629231    6.582371   14.994603    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870368    4.386183   14.973245    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391493    6.224754   15.820373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117303    5.846827   16.589635    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808150    5.499830   17.586492    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476704    5.096164   18.273013    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.115201    4.772502   19.101990    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923960    6.998799   19.060991    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:50:39  -112.258018  -3.04
iter:   2 05:51:31  -117.348099  -2.34  -2.43
iter:   3 05:52:22  -112.178512  -2.83  -1.86
iter:   4 05:53:12  -111.985215  -3.56  -2.65
iter:   5 05:54:00  -111.974595c -4.35  -3.29
iter:   6 05:54:44  -111.974164c -5.15  -3.50
iter:   7 05:55:28  -111.971624c -5.01  -3.59
iter:   8 05:56:13  -111.971803c -5.77  -3.69
iter:   9 05:56:58  -111.972540c -5.86  -3.89
iter:  10 05:57:43  -111.971874c -6.27  -4.04c
iter:  11 05:58:28  -111.972369c -6.50  -4.12c
iter:  12 05:59:11  -111.972237c -6.62  -4.17c
iter:  13 05:59:57  -111.972040c -6.60  -4.30c
iter:  14 06:00:38  -111.972075c -7.20  -4.55c
iter:  15 06:01:20  -111.971903c -7.30  -4.57c
iter:  16 06:02:03  -111.971993c -7.54c -4.63c

Converged after 16 iterations.

Dipole moment: (-1.390123, -2.866385, 0.243908) |e|*Ang

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

Kinetic:       -196.892045
Potential:      +33.384874
External:        +0.000000
XC:             +55.120870
Entropy (-ST):   -2.036382
Local:           -2.567502
--------------------------
Free energy:   -112.990184
Extrapolated:  -111.971993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41549    1.36874
  0   288     -0.40441    1.31991
  0   289     -0.38552    1.23278
  0   290     -0.35806    1.09947

  1   287     -0.42509    1.40945
  1   288     -0.39241    1.26509
  1   289     -0.36194    1.11864
  1   290     -0.32715    0.94531


Fermi level: -0.33810

No gap

Forces in eV/Ang:
  0 Pd    0.00542   -0.00952   -0.01774
  1 Pd    0.00044   -0.00264   -0.00010
  2 Pd   -0.00077   -0.01282   -0.00480
  3 Pd    0.01304    0.00411    0.01488
  4 Pd    0.01191   -0.00346    0.00423
  5 Pd    0.01716   -0.00952   -0.00069
  6 Pd   -0.00824    0.00600    0.00643
  7 Pd   -0.00130   -0.00658   -0.00565
  8 Pd   -0.01041    0.01477    0.00549
  9 Au   -0.00986    0.02460    0.01448
 10 Pd    0.00928    0.00843    0.00029
 11 Au   -0.00256    0.01354   -0.01634
 12 Pd   -0.01215   -0.00682    0.01357
 13 Pd   -0.00127   -0.00429    0.00571
 14 Pd    0.00945    0.00390    0.00510
 15 Pd    0.01388    0.00242   -0.00796
 16 Pd    0.00559    0.00260   -0.00682
 17 Pd    0.00442   -0.00424    0.00208
 18 Pd   -0.00991   -0.00975    0.00255
 19 Au   -0.00913   -0.01763    0.00909
 20 Pd   -0.00561   -0.00652   -0.01034
 21 Pd    0.00507    0.00223   -0.00675
 22 Au    0.00075    0.00743   -0.02467
 23 Pd   -0.00217   -0.00092   -0.01277
 24 Pd   -0.00611   -0.00354    0.00710
 25 Pd   -0.00247    0.00067    0.01425
 26 Pd    0.01237   -0.00728   -0.01192
 27 Pd    0.02237    0.00690    0.00257
 28 Pd   -0.01867    0.00250    0.01730
 29 Au   -0.00042    0.00619   -0.02134
 30 Pd   -0.00056   -0.00881    0.00330
 31 Pd    0.00065   -0.00616    0.00577
 32 Pd   -0.01245   -0.00315    0.01306
 33 Au    0.00793    0.00008   -0.01477
 34 Pd   -0.01745    0.00302    0.01108
 35 Au   -0.00343    0.00111   -0.00668
 36 Pd   -0.00795    0.00296   -0.02274
 37 Au   -0.00094   -0.00545    0.00007
 38 Au    0.00148    0.01640    0.01095

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.071    20.071   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.909    89.909   1.4% ||
Hamiltonian:                                18.844     0.080   0.0% |
 Atomic:                                     7.907     7.063   0.1% |
  XC Correction:                             0.844     0.844   0.0% |
 Calculate atomic Hamiltonians:              6.685     6.685   0.1% |
 Communicate:                                0.346     0.346   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 3.784     3.784   0.1% |
LCAO initialization:                        62.987     0.259   0.0% |
 LCAO eigensolver:                           4.710     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 2.283     2.283   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          2.091     2.091   0.0% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              56.689    56.689   0.9% |
 Set positions (LCAO WFS):                   1.329     0.669   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.506     0.506   0.0% |
  ST tci:                                    0.121     0.121   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.673     0.673   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6378.111   677.461  10.3% |---|
 Davidson:                                4882.023   969.967  14.7% |-----|
  Apply H:                                 482.297   470.703   7.1% |--|
   HMM T:                                   11.595    11.595   0.2% |
  Subspace diag:                           805.957     0.049   0.0% |
   calc_h_matrix:                          583.830   121.146   1.8% ||
    Apply H:                               462.684   451.098   6.8% |--|
     HMM T:                                 11.586    11.586   0.2% |
   diagonalize:                             16.963    16.963   0.3% |
   rotate_psi:                             205.115   205.115   3.1% ||
  calc. matrices:                         1709.234   747.658  11.3% |----|
   Apply H:                                961.575   938.541  14.2% |-----|
    HMM T:                                  23.034    23.034   0.3% |
  diagonalize:                             495.068   495.068   7.5% |--|
  rotate_psi:                              419.500   419.500   6.4% |--|
 Density:                                  482.693     0.009   0.0% |
  Atomic density matrices:                   1.642     1.642   0.0% |
  Mix:                                     205.666   205.666   3.1% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          275.263   275.255   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              318.758     1.926   0.0% |
  Atomic:                                   59.242    39.779   0.6% |
   XC Correction:                           19.464    19.464   0.3% |
  Calculate atomic Hamiltonians:           158.763   158.763   2.4% ||
  Communicate:                              10.793    10.793   0.2% |
  Poisson:                                   1.020     1.020   0.0% |
  XC 3D grid:                               87.014    87.014   1.3% ||
 Orthonormalize:                            17.176     0.003   0.0% |
  calc_s_matrix:                             2.278     2.278   0.0% |
  inverse-cholesky:                          0.570     0.570   0.0% |
  projections:                              10.186    10.186   0.2% |
  rotate_psi_s:                              4.139     4.139   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.032    33.032   0.5% |
-------------------------------------------------------------------
Total:                                              6603.657 100.0%

Memory usage: 958.17 MiB
Date: Mon Mar 27 06:02:18 2023
