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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 05:15:47 2023
Arch:   x86_64
Pid:    66605
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: 173.36 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:18:01  -144.425941
iter:   2 05:18:50  -137.287097  -1.31  -1.20
iter:   3 05:19:33  -146.431558  -1.49  -1.25
iter:   4 05:20:23  -129.267997  -1.41  -1.22
iter:   5 05:21:06  -121.881190  -0.70  -1.33
iter:   6 05:21:56  -117.195458  -1.58  -1.64
iter:   7 05:22:46  -114.649502  -2.14  -1.78
iter:   8 05:23:28  -113.697331  -1.85  -1.83
iter:   9 05:24:18  -112.627425  -2.41  -1.93
iter:  10 05:25:06  -111.983453  -2.55  -2.01
iter:  11 05:25:50  -111.955529  -2.90  -2.12
iter:  12 05:26:37  -111.763701c -3.20  -2.22
iter:  13 05:27:20  -111.917518c -3.26  -2.31
iter:  14 05:28:05  -111.651325c -3.29  -2.33
iter:  15 05:28:35  -111.557557  -3.22  -2.47
iter:  16 05:29:12  -111.531788c -3.48  -2.68
iter:  17 05:29:42  -111.514315c -3.97  -2.87
iter:  18 05:30:17  -111.507861c -4.55  -2.95
iter:  19 05:30:47  -111.503974c -4.49  -3.03
iter:  20 05:31:18  -111.504717c -4.70  -3.15
iter:  21 05:31:52  -111.502652c -5.19  -3.22
iter:  22 05:32:21  -111.506179c -5.47  -3.32
iter:  23 05:32:57  -111.502909c -5.20  -3.30
iter:  24 05:33:27  -111.502896c -5.50  -3.48
iter:  25 05:34:03  -111.502585c -5.62  -3.57
iter:  26 05:34:32  -111.502819c -5.55  -3.76
iter:  27 05:35:01  -111.502385c -6.08  -3.99
iter:  28 05:35:38  -111.502684c -6.47  -4.15c
iter:  29 05:36:07  -111.502226c -6.65  -4.16c
iter:  30 05:36:44  -111.502426c -6.89  -4.21c
iter:  31 05:37:13  -111.502359c -7.13  -4.35c
iter:  32 05:37:50  -111.502453c -7.27  -4.41c
iter:  33 05:38:20  -111.502386c -7.67c -4.49c

Converged after 33 iterations.

Dipole moment: (-0.053285, 0.368252, -0.097752) |e|*Ang

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

Kinetic:       -182.801598
Potential:      +22.415627
External:        +0.000000
XC:             +52.499981
Entropy (-ST):   -2.075979
Local:           -2.578407
--------------------------
Free energy:   -112.540375
Extrapolated:  -111.502386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41108    1.47630
  0   288     -0.40101    1.43646
  0   289     -0.35840    1.24941
  0   290     -0.31253    1.02541

  1   287     -0.40429    1.44962
  1   288     -0.36888    1.29786
  1   289     -0.34724    1.19640
  1   290     -0.32696    1.09728


Fermi level: -0.30744

No gap

Forces in eV/Ang:
  0 Pd    0.08202    0.14869    0.51319
  1 Pd   -0.11304    0.02559    0.34811
  2 Pd    0.27679   -0.02879   -0.13514
  3 Au    0.20663   -0.20887   -0.55605
  4 Pd   -0.00789   -0.13504   -0.45018
  5 Pd    0.23407   -0.15389   -0.27074
  6 Pd   -0.29593    0.08147   -0.09884
  7 Pd   -0.31081    0.07525   -0.11004
  8 Au    0.08656    0.00346    0.04722
  9 Pd   -0.08741   -0.14870    0.06590
 10 Pd   -0.01074   -0.31487    0.10487
 11 Pd    0.23676    0.01207   -0.02897
 12 Au   -0.18325   -0.21472    0.00560
 13 Pd   -0.00618   -0.00983   -0.00516
 14 Au    0.11557   -0.07479    0.31754
 15 Pd    0.04301    0.17952    0.32605
 16 Pd    0.16346    0.03200    0.03106
 17 Pd   -0.08091   -0.02675    0.33032
 18 Pd    0.09965    0.09326    0.26185
 19 Pd   -0.00429    0.10794    0.45761
 20 Pd    0.02801   -0.10398    0.09028
 21 Pd    0.05102   -0.02874    0.02516
 22 Pd   -0.12851    0.02908   -0.10483
 23 Pd    0.00445    0.10938   -0.29162
 24 Au   -0.25582   -0.01007   -0.36405
 25 Au    0.07758   -0.08460   -0.43635
 26 Pd    0.20398   -0.05456   -0.06871
 27 Pd   -0.19916    0.11870   -0.28491
 28 Pd   -0.20273    0.18332    0.28712
 29 Au   -0.03725    0.17408   -0.08207
 30 Au    0.17026    0.23091    0.02433
 31 Pd   -0.17112   -0.17418    0.17346
 32 Pd    0.07613    0.36202    0.05355
 33 Pd   -0.02225    0.00681    0.27615
 34 Pd    0.05443   -0.03597    0.05868
 35 Pd    0.15452   -0.02726    0.17749
 36 Pd    0.03608   -0.05498   -0.13497
 37 Pd   -0.19082   -0.06707   -0.42273
 38 Au   -0.10097   -0.01376   -0.15086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287851    0.014869   10.120333    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063178    2.200771   10.103825    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615079    4.027177   10.874726    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813230    1.810956   10.832634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278860    3.650183   11.662446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.508223    1.450086   11.680391    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942305    3.305465   12.516806    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145984    1.106631   12.515686    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698640    2.931295   13.350637    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886410    0.717867   13.352504    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381159    2.533094   14.175627    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611076    0.367576   14.162243    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056156    2.176740   14.984925    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279031   -0.000983   14.983849    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804124    1.824365   15.835345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591701    4.048007   15.836196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501163    1.468674   16.625922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271558    3.661011   16.655848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187030    1.108432   17.468226    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971469    3.308112   17.487802    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897952    0.722339   18.270294    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695086    2.928075   18.263783    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574549    0.369277   19.070008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382678    2.575518   19.051330    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843732    4.395417   10.032609    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671905    6.586176   10.025379    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402631    6.222812   10.881368    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054565    5.873768   11.678974    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746458    5.513862   12.555401    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481091    5.146570   13.337708    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194091    4.785883   14.167573    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647035    6.577218   15.001711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876927    4.432626   14.989721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380008    6.228948   15.831205    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079924    5.858301   16.628684    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782183    5.492804   17.459790    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488425    5.123664   18.247769    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157983    4.756085   19.038218    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961801    6.959628   19.065405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:39:12  -125.253341  -1.36
iter:   2 05:39:43  -188.067031  -0.81  -1.65
iter:   3 05:40:19  -118.628458  -1.49  -1.27
iter:   4 05:40:49  -112.969870  -2.01  -1.92
iter:   5 05:41:19  -112.158125  -2.72  -2.25
iter:   6 05:41:56  -111.891972  -2.65  -2.38
iter:   7 05:42:26  -111.887014c -3.49  -2.53
iter:   8 05:43:03  -111.791897c -3.89  -2.53
iter:   9 05:43:32  -111.761538c -3.81  -2.72
iter:  10 05:44:09  -111.753617c -3.90  -2.87
iter:  11 05:44:39  -111.750838c -4.63  -3.02
iter:  12 05:45:11  -111.746952c -4.66  -3.08
iter:  13 05:45:46  -111.768896c -4.70  -3.20
iter:  14 05:46:17  -111.747886c -4.55  -3.02
iter:  15 05:46:54  -111.746809c -5.34  -3.31
iter:  16 05:47:26  -111.746486c -5.29  -3.50
iter:  17 05:48:04  -111.746308c -5.45  -3.65
iter:  18 05:48:35  -111.746467c -5.67  -3.80
iter:  19 05:49:13  -111.745962c -6.14  -3.85
iter:  20 05:49:44  -111.746737c -6.33  -3.81
iter:  21 05:50:21  -111.746245c -6.37  -3.86
iter:  22 05:50:53  -111.746114c -6.27  -4.04c
iter:  23 05:51:24  -111.746074c -6.80  -4.13c
iter:  24 05:52:02  -111.746044c -7.00  -4.19c
iter:  25 05:52:33  -111.746318c -6.66  -4.25c
iter:  26 05:53:10  -111.745981c -7.02  -4.31c
iter:  27 05:53:41  -111.746186c -7.14  -4.25c
iter:  28 05:54:19  -111.746186c -7.31  -4.50c
iter:  29 05:54:50  -111.746198c -7.15  -4.61c
iter:  30 05:55:27  -111.746182c -7.77c -4.70c

Converged after 30 iterations.

Dipole moment: (-0.452806, -0.329862, 0.001214) |e|*Ang

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

Kinetic:       -188.726817
Potential:      +27.259528
External:        +0.000000
XC:             +53.365089
Entropy (-ST):   -2.077394
Local:           -2.605284
--------------------------
Free energy:   -112.784879
Extrapolated:  -111.746182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41844    1.46515
  0   288     -0.40674    1.41808
  0   289     -0.37089    1.26002
  0   290     -0.32566    1.03994

  1   287     -0.40549    1.41292
  1   288     -0.37853    1.29527
  1   289     -0.34932    1.15696
  1   290     -0.33389    1.08093


Fermi level: -0.31767

No gap

Forces in eV/Ang:
  0 Pd    0.06526    0.08938    0.18002
  1 Pd   -0.01170    0.00062    0.15421
  2 Pd   -0.00391   -0.00665   -0.05855
  3 Au    0.13504   -0.01723   -0.21045
  4 Pd   -0.09442    0.02372   -0.15742
  5 Pd   -0.06398    0.04698   -0.17964
  6 Pd    0.03281   -0.00071   -0.02671
  7 Pd   -0.01293   -0.00885    0.04827
  8 Au   -0.07381   -0.03890   -0.06732
  9 Pd   -0.02152    0.07790   -0.08878
 10 Pd   -0.01137    0.11357    0.01441
 11 Pd   -0.00064    0.03864   -0.00177
 12 Au    0.08508    0.07195    0.10756
 13 Pd   -0.01036    0.01560    0.05609
 14 Au   -0.06956    0.04414    0.01964
 15 Pd    0.02909    0.01112    0.02050
 16 Pd    0.09392   -0.04266   -0.00028
 17 Pd    0.07590   -0.03100   -0.11107
 18 Pd    0.13540    0.04495    0.15092
 19 Pd    0.05620    0.00922    0.18950
 20 Pd   -0.03337   -0.03155    0.12278
 21 Pd    0.00825   -0.02191    0.10486
 22 Pd   -0.04745    0.06630   -0.02467
 23 Pd   -0.03816    0.00654   -0.06415
 24 Au   -0.03894   -0.05431   -0.09177
 25 Au    0.09545   -0.13387   -0.13477
 26 Pd    0.04879    0.00714   -0.08693
 27 Pd   -0.09929   -0.06758   -0.12691
 28 Pd   -0.12335    0.01641   -0.11827
 29 Au    0.10506   -0.05128    0.03754
 30 Au   -0.10142   -0.07700    0.01686
 31 Pd   -0.00350    0.01977    0.15094
 32 Pd   -0.00474   -0.10846    0.12128
 33 Pd    0.04719   -0.02779    0.00788
 34 Pd    0.06959   -0.00062   -0.00908
 35 Pd    0.04552   -0.01086    0.21245
 36 Pd   -0.03356    0.01745    0.05890
 37 Pd   -0.11502    0.01804   -0.15710
 38 Au   -0.11648   -0.00763   -0.06382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297663    0.029126   10.153867    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059201    2.201424   10.130489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620844    4.025717   10.864535    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.834365    1.804144   10.794422    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267164    3.650031   11.633090    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505696    1.452348   11.652370    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939634    3.307215   12.511319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137398    1.107248   12.519094    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691587    2.926627   13.343489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881814    0.724018   13.343160    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379529    2.539849   14.179750    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616337    0.372563   14.161374    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062404    2.180677   14.998173    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277628    0.000698   14.990576    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798244    1.828063   15.844901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596220    4.053412   15.846049    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516307    1.464192   16.626588    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278993    3.656626   16.649747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205796    1.116019   17.492542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978229    3.311671   17.521239    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894512    0.716145   18.287309    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697242    2.924754   18.277143    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565862    0.378022   19.064634    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378123    2.578782   19.036928    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.833212    4.388565   10.013204    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685299    6.567936    9.999097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.413183    6.222452   10.869213    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037960    5.868200   11.657067    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726838    5.519998   12.547447    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493069    5.144239   13.340437    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185558    4.781696   14.170179    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642749    6.575702   15.024037    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878065    4.427557   15.005724    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385263    6.225711   15.838394    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089642    5.857415   16.628899    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791220    5.490864   17.489711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485144    5.124553   18.251911    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139649    4.756774   19.009520    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945314    6.958387   19.054217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:56:15  -115.392631  -1.87
iter:   2 05:56:53  -136.847006  -1.44  -1.94
iter:   3 05:57:23  -113.623996  -2.00  -1.56
iter:   4 05:58:02  -112.023687  -2.58  -2.21
iter:   5 05:58:33  -111.905111  -3.40  -2.58
iter:   6 05:59:10  -111.949487c -3.44  -2.69
iter:   7 05:59:42  -111.839425c -4.15  -2.64
iter:   8 06:00:13  -111.836080c -4.44  -2.99
iter:   9 06:00:50  -111.830476c -4.37  -3.05
iter:  10 06:01:21  -111.828660c -4.86  -3.22
iter:  11 06:01:59  -111.828071c -5.33  -3.31
iter:  12 06:02:30  -111.826487c -5.15  -3.38
iter:  13 06:03:08  -111.830045c -5.16  -3.55
iter:  14 06:03:38  -111.826403c -5.56  -3.49
iter:  15 06:04:16  -111.826294c -6.01  -3.59
iter:  16 06:04:48  -111.826293c -5.63  -3.80
iter:  17 06:05:19  -111.826289c -6.35  -4.02c
iter:  18 06:05:56  -111.826291c -6.41  -4.12c
iter:  19 06:06:27  -111.826350c -6.59  -4.20c
iter:  20 06:07:06  -111.825988c -6.74  -4.32c
iter:  21 06:07:37  -111.826243c -7.11  -4.18c
iter:  22 06:08:14  -111.826213c -7.38  -4.50c
iter:  23 06:08:45  -111.826227c -7.38  -4.60c
iter:  24 06:09:23  -111.826263c -7.49c -4.77c

Converged after 24 iterations.

Dipole moment: (-1.325510, -0.913699, 0.078363) |e|*Ang

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

Kinetic:       -192.482912
Potential:      +30.321293
External:        +0.000000
XC:             +53.965021
Entropy (-ST):   -2.067557
Local:           -2.595886
--------------------------
Free energy:   -112.860041
Extrapolated:  -111.826263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42666    1.45904
  0   288     -0.41126    1.39616
  0   289     -0.38135    1.26321
  0   290     -0.34212    1.07326

  1   287     -0.41146    1.39702
  1   288     -0.38814    1.29450
  1   289     -0.35830    1.15310
  1   290     -0.33655    1.04553


Fermi level: -0.32744

No gap

Forces in eV/Ang:
  0 Pd    0.07246    0.02712   -0.00548
  1 Pd    0.05625   -0.04390    0.04761
  2 Pd   -0.06923    0.02599   -0.02300
  3 Au    0.01395   -0.00567   -0.11621
  4 Pd   -0.05570    0.02331   -0.04296
  5 Pd   -0.07550    0.07761   -0.04800
  6 Pd    0.03708    0.01034    0.02418
  7 Pd    0.03048    0.01392    0.15857
  8 Au   -0.04051    0.03230   -0.06502
  9 Pd   -0.02126   -0.00686   -0.08615
 10 Pd   -0.01344    0.05807   -0.05493
 11 Pd   -0.02779    0.03175   -0.02237
 12 Au    0.05698    0.01744    0.04540
 13 Pd    0.01568   -0.01348    0.02319
 14 Au    0.01960   -0.00961    0.02027
 15 Pd   -0.01407   -0.05507   -0.02025
 16 Pd    0.00273   -0.02120   -0.02037
 17 Pd    0.05095   -0.02378   -0.11711
 18 Pd    0.09028    0.02840    0.07926
 19 Pd    0.06674   -0.00089    0.12512
 20 Pd    0.00835    0.00784    0.10250
 21 Pd   -0.00443   -0.02054    0.06082
 22 Pd   -0.02719    0.04349   -0.00039
 23 Pd   -0.03244   -0.00237    0.00190
 24 Au    0.01765   -0.04458   -0.02943
 25 Au    0.08642   -0.05106   -0.02909
 26 Pd   -0.04581    0.02418   -0.05415
 27 Pd   -0.05449   -0.08570    0.01941
 28 Pd   -0.00042   -0.01323   -0.06972
 29 Au   -0.08773    0.02065   -0.03226
 30 Au    0.03232   -0.04293   -0.06328
 31 Pd    0.02167   -0.00033    0.02004
 32 Pd    0.00533   -0.06598    0.05495
 33 Pd    0.02736    0.02691   -0.02307
 34 Pd    0.06928   -0.00096   -0.05649
 35 Pd   -0.00073   -0.02437    0.15993
 36 Pd   -0.02572    0.01619    0.06556
 37 Pd   -0.07913    0.04780   -0.02797
 38 Au   -0.10216    0.00097    0.02074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314195    0.041272   10.173882    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064827    2.195147   10.153720    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616243    4.028804   10.854870    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.848042    1.797512   10.752760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253570    3.651703   11.608041    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496153    1.463265   11.629638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940150    3.310715   12.511494    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134277    1.110765   12.543840    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683609    2.929877   13.331053    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875362    0.723288   13.326781    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376603    2.547198   14.174274    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617479    0.379742   14.157088    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071262    2.181931   15.010738    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279442   -0.000886   14.996863    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800613    1.826970   15.856495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596445    4.049500   15.851508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525185    1.459507   16.624096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288848    3.650733   16.633596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228994    1.124883   17.518571    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991393    3.314512   17.560965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894839    0.713392   18.311590    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698147    2.919772   18.292460    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556240    0.388807   19.060904    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371246    2.581292   19.027239    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.828081    4.378644    9.995532    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705410    6.551335    9.977670    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.413154    6.225329   10.854808    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019838    5.854173   11.647203    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715956    5.523017   12.537385    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.483562    5.149043   13.335287    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189642    4.776563   14.161623    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641978    6.572542   15.038679    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880454    4.420319   15.021590    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391368    6.228737   15.841621    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105241    5.856391   16.620940    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796965    5.485857   17.529483    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480292    5.126670   18.261962    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117071    4.763611   18.987490    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.921145    6.957842   19.050806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:10:10  -113.873671  -1.93
iter:   2 06:10:47  -124.011863  -1.75  -2.05
iter:   3 06:11:18  -112.806749  -2.17  -1.72
iter:   4 06:11:56  -111.963220  -2.93  -2.29
iter:   5 06:12:26  -111.920084  -3.46  -2.73
iter:   6 06:13:02  -111.890368c -3.96  -2.78
iter:   7 06:13:34  -111.881217c -4.43  -2.99
iter:   8 06:14:05  -111.877005c -4.28  -3.09
iter:   9 06:14:42  -111.875096c -4.78  -3.25
iter:  10 06:15:12  -111.874115c -5.04  -3.38
iter:  11 06:15:51  -111.883119c -5.14  -3.48
iter:  12 06:16:22  -111.873302c -5.06  -3.24
iter:  13 06:16:59  -111.873417c -5.73  -3.64
iter:  14 06:17:29  -111.873049c -5.87  -3.77
iter:  15 06:18:06  -111.873250c -5.75  -3.82
iter:  16 06:18:38  -111.873367c -6.23  -4.03c
iter:  17 06:19:08  -111.873135c -6.76  -4.09c
iter:  18 06:19:46  -111.873460c -6.66  -4.09c
iter:  19 06:20:16  -111.873241c -6.62  -4.13c
iter:  20 06:20:54  -111.873287c -7.13  -4.32c
iter:  21 06:21:24  -111.873165c -7.12  -4.37c
iter:  22 06:22:01  -111.873141c -7.17  -4.45c
iter:  23 06:22:32  -111.873309c -7.46c -4.51c

Converged after 23 iterations.

Dipole moment: (-2.237138, -1.276312, 0.125998) |e|*Ang

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

Kinetic:       -196.398036
Potential:      +33.514068
External:        +0.000000
XC:             +54.638782
Entropy (-ST):   -2.052978
Local:           -2.601633
--------------------------
Free energy:   -112.899798
Extrapolated:  -111.873309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43929    1.46122
  0   288     -0.41873    1.37658
  0   289     -0.39383    1.26510
  0   290     -0.36046    1.10434

  1   287     -0.42108    1.38662
  1   288     -0.40056    1.29610
  1   289     -0.37156    1.15885
  1   290     -0.34083    1.00657


Fermi level: -0.33952

No gap

Forces in eV/Ang:
  0 Pd    0.06194   -0.01693   -0.01990
  1 Pd    0.06165   -0.06574   -0.00257
  2 Pd   -0.08292    0.01051   -0.02055
  3 Au   -0.04836    0.01392   -0.02604
  4 Pd   -0.01562    0.00308    0.04250
  5 Pd   -0.00166    0.00876    0.04280
  6 Pd    0.04818   -0.01686    0.02680
  7 Pd    0.00126   -0.00522    0.06169
  8 Au   -0.04321   -0.00289   -0.01767
  9 Pd    0.01055    0.02746   -0.03256
 10 Pd   -0.01680    0.03558   -0.05732
 11 Pd   -0.04417   -0.00347   -0.03547
 12 Au    0.05377   -0.02050    0.03775
 13 Pd    0.02790   -0.00259    0.00690
 14 Au    0.01490   -0.03451   -0.02611
 15 Pd   -0.00712   -0.03394   -0.02121
 16 Pd   -0.00103    0.00340   -0.02066
 17 Pd    0.00440    0.01237   -0.05204
 18 Pd    0.00901   -0.00152    0.00833
 19 Pd    0.02332    0.00144    0.03314
 20 Pd    0.01938    0.00925    0.04015
 21 Pd    0.00353    0.00682    0.02290
 22 Pd    0.00620   -0.00719    0.01429
 23 Pd   -0.00319    0.00825    0.01802
 24 Au    0.02942    0.01445    0.01820
 25 Au   -0.01612    0.02116    0.01125
 26 Pd   -0.04308    0.02829   -0.01070
 27 Pd    0.03160    0.00499    0.02673
 28 Pd    0.00936   -0.02019   -0.03653
 29 Au   -0.03303    0.03679   -0.00196
 30 Au   -0.02528    0.01348   -0.06145
 31 Pd    0.02214   -0.00889    0.00184
 32 Pd    0.04468   -0.03111    0.01620
 33 Pd    0.00942   -0.03214   -0.04812
 34 Pd    0.02596   -0.00202   -0.03415
 35 Pd   -0.02229    0.00172    0.04649
 36 Pd   -0.00675   -0.00453    0.00403
 37 Pd   -0.03107    0.04272    0.03268
 38 Au   -0.07148    0.00807    0.05472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325091    0.042469   10.178323    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072526    2.186367   10.159753    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606662    4.030331   10.849826    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846334    1.797182   10.739160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248769    3.651960   11.606135    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494984    1.465676   11.628662    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945123    3.309508   12.514087    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132501    1.110870   12.554865    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676862    2.929617   13.326675    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875135    0.726648   13.319899    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373982    2.552322   14.167116    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613291    0.380775   14.152015    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079109    2.179386   15.018208    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282967   -0.001315   14.999129    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802582    1.822721   15.856544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596085    4.045706   15.851327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527964    1.458974   16.621359    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291181    3.650979   16.625308    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235162    1.126809   17.525919    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996641    3.315655   17.574518    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897039    0.713361   18.321539    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699009    2.919552   18.298571    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554598    0.390246   19.061412    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369522    2.583195   19.026149    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.829432    4.378414    9.992740    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707587    6.549860    9.972758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.409276    6.229015   10.850299    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019259    5.852638   11.646559    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.713445    5.521950   12.531592    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.479064    5.154460   13.334328    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186886    4.777723   14.153197    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643782    6.570445   15.043233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886520    4.416012   15.027250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393752    6.225009   15.837504    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111544    5.855836   16.615816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796191    5.485128   17.543671    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478607    5.126352   18.263875    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.108109    4.769671   18.984939    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.907414    6.958611   19.055696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:23:26  -112.523405  -2.74
iter:   2 06:23:56  -121.397412  -2.04  -2.27
iter:   3 06:24:34  -112.438865  -2.55  -1.76
iter:   4 06:25:04  -111.936754  -3.20  -2.43
iter:   5 06:25:41  -111.898065  -3.98  -2.92
iter:   6 06:26:13  -111.896810c -4.54  -3.19
iter:   7 06:26:44  -111.887989c -4.96  -3.20
iter:   8 06:27:22  -111.886359c -4.96  -3.45
iter:   9 06:27:53  -111.885713c -5.62  -3.61
iter:  10 06:28:31  -111.885890c -5.87  -3.68
iter:  11 06:29:02  -111.885156c -5.66  -3.79
iter:  12 06:29:40  -111.885056c -6.18  -4.03c
iter:  13 06:30:10  -111.885580c -6.44  -4.11c
iter:  14 06:30:48  -111.885113c -6.60  -4.09c
iter:  15 06:31:18  -111.885237c -6.77  -4.33c
iter:  16 06:31:49  -111.885230c -7.07  -4.54c
iter:  17 06:32:27  -111.885164c -7.33  -4.64c
iter:  18 06:32:58  -111.885198c -7.62c -4.74c

Converged after 18 iterations.

Dipole moment: (-2.172958, -1.292192, 0.128481) |e|*Ang

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

Kinetic:       -197.572784
Potential:      +34.487645
External:        +0.000000
XC:             +54.814340
Entropy (-ST):   -2.048178
Local:           -2.590310
--------------------------
Free energy:   -112.909287
Extrapolated:  -111.885198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44395    1.46268
  0   288     -0.42141    1.36963
  0   289     -0.39811    1.26500
  0   290     -0.36634    1.11217

  1   287     -0.42512    1.38554
  1   288     -0.40471    1.29542
  1   289     -0.37698    1.16434
  1   290     -0.34311    0.99650


Fermi level: -0.34381

No gap

Forces in eV/Ang:
  0 Pd    0.01262   -0.00879   -0.01906
  1 Pd    0.02522   -0.01605   -0.00358
  2 Pd   -0.03134    0.00029   -0.00627
  3 Au   -0.00659    0.00700   -0.00797
  4 Pd   -0.00048    0.00067    0.02232
  5 Pd   -0.00228   -0.00020    0.01950
  6 Pd   -0.00554   -0.00420    0.01338
  7 Pd    0.00584    0.01254    0.01941
  8 Au    0.00793    0.00896   -0.01805
  9 Pd   -0.00732    0.00318   -0.01994
 10 Pd   -0.00463    0.01096   -0.02694
 11 Pd   -0.00552    0.00449   -0.02941
 12 Au    0.00628    0.01590    0.01345
 13 Pd    0.01001   -0.00284   -0.00229
 14 Au    0.02166   -0.03108    0.01690
 15 Pd   -0.00790   -0.02369   -0.00234
 16 Pd   -0.00258    0.00270   -0.01227
 17 Pd    0.01254    0.00474   -0.01334
 18 Pd   -0.00917   -0.00405    0.01895
 19 Pd    0.00476    0.00027    0.01608
 20 Pd    0.02329    0.00557    0.01058
 21 Pd    0.00084    0.00036    0.00210
 22 Pd   -0.00851   -0.00628   -0.01165
 23 Pd    0.00426    0.01207    0.00269
 24 Au    0.00410    0.00293    0.01262
 25 Au   -0.00268    0.01174    0.01567
 26 Pd   -0.02098    0.00445   -0.01004
 27 Pd    0.01514    0.00880    0.00736
 28 Pd    0.01891   -0.00682   -0.00566
 29 Au   -0.04851    0.00529   -0.03143
 30 Au    0.02701   -0.01090   -0.03062
 31 Pd    0.01562   -0.01199    0.01452
 32 Pd    0.00747   -0.01139    0.00354
 33 Pd    0.00534   -0.00917   -0.00538
 34 Pd    0.00656   -0.00679   -0.00886
 35 Pd   -0.01492    0.01205    0.02843
 36 Pd   -0.01141   -0.00177   -0.01605
 37 Pd   -0.01401    0.01639    0.01550
 38 Au   -0.03727    0.00848    0.03374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331958    0.043037   10.180197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078816    2.180836   10.164082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599008    4.030865   10.846061    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846869    1.797369   10.729012    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245756    3.652167   11.605772    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493783    1.466946   11.628387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945672    3.308726   12.516571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131990    1.113013   12.562559    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675060    2.930659   13.321495    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873351    0.728674   13.313304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372178    2.556409   14.160754    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611540    0.382431   14.145593    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083413    2.181296   15.024188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285627   -0.001818   15.000251    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806217    1.816763   15.860340    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595114    4.041122   15.851907    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529976    1.458720   16.618538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294767    3.651254   16.619571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238019    1.127715   17.534049    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000063    3.316463   17.585449    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901105    0.713622   18.328588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699629    2.919111   18.302457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551733    0.390788   19.059229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369032    2.586040   19.024719    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.829484    4.377933    9.991614    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709601    6.549214    9.970733    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.405611    6.230977   10.845836    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019488    5.852618   11.645413    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.713617    5.521152   12.527913    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.470708    5.157080   13.329196    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189641    4.775982   14.145615    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646398    6.567650   15.049212    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889860    4.412271   15.031433    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395964    6.222212   15.836023    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115913    5.854497   16.612521    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794552    5.486424   17.556393    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475886    5.126102   18.262658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100792    4.774467   18.983467    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.895043    6.960055   19.061509    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:33:51  -112.036514  -2.95
iter:   2 06:34:23  -113.005132  -2.95  -2.61
iter:   3 06:34:59  -111.972125  -3.25  -2.22
iter:   4 06:35:31  -111.899329  -4.08  -2.74
iter:   5 06:36:09  -111.892677c -4.58  -3.21
iter:   6 06:36:40  -111.892377c -5.03  -3.36
iter:   7 06:37:18  -111.889893c -5.11  -3.47
iter:   8 06:37:49  -111.889707c -5.71  -3.69
iter:   9 06:38:27  -111.889621c -5.77  -3.79
iter:  10 06:38:57  -111.889365c -6.05  -4.00c
iter:  11 06:39:33  -111.889990c -6.42  -4.11c
iter:  12 06:40:05  -111.889372c -6.69  -4.04c
iter:  13 06:40:35  -111.889505c -6.86  -4.23c
iter:  14 06:41:13  -111.889440c -6.73  -4.35c
iter:  15 06:41:42  -111.889416c -7.13  -4.52c
iter:  16 06:42:20  -111.889380c -7.48c -4.59c

Converged after 16 iterations.

Dipole moment: (-2.165697, -1.323586, 0.131041) |e|*Ang

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

Kinetic:       -198.245972
Potential:      +35.036480
External:        +0.000000
XC:             +54.932542
Entropy (-ST):   -2.044716
Local:           -2.590072
--------------------------
Free energy:   -112.911738
Extrapolated:  -111.889380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44762    1.46485
  0   288     -0.42398    1.36729
  0   289     -0.40105    1.26420
  0   290     -0.37083    1.11894

  1   287     -0.42776    1.38351
  1   288     -0.40775    1.29506
  1   289     -0.38076    1.16759
  1   290     -0.34563    0.99353


Fermi level: -0.34693

No gap

Forces in eV/Ang:
  0 Pd   -0.01315   -0.00184   -0.00748
  1 Pd   -0.00494    0.01203   -0.00098
  2 Pd    0.01233   -0.00699   -0.00354
  3 Au    0.00971   -0.00221    0.00998
  4 Pd    0.00554    0.00175    0.00766
  5 Pd    0.00802   -0.01004    0.00269
  6 Pd   -0.00380    0.00151   -0.00751
  7 Pd    0.00181    0.00621   -0.01985
  8 Au    0.00104   -0.00819    0.00896
  9 Pd   -0.00395    0.00752    0.01530
 10 Pd    0.00600   -0.00297    0.00999
 11 Pd    0.00631   -0.01490   -0.00153
 12 Au   -0.00308   -0.01214    0.01035
 13 Pd    0.00709    0.00416   -0.00362
 14 Au    0.00295   -0.00870   -0.00381
 15 Pd   -0.00299   -0.00343   -0.00223
 16 Pd    0.00886   -0.00049   -0.00490
 17 Pd   -0.00130    0.00224    0.01505
 18 Pd   -0.01379   -0.00813    0.00102
 19 Pd   -0.00992   -0.00240   -0.00739
 20 Pd   -0.00198    0.00396   -0.00849
 21 Pd    0.00091    0.00554   -0.00684
 22 Pd    0.00230   -0.00400   -0.01346
 23 Pd    0.00401    0.00581   -0.00314
 24 Au   -0.00924    0.00319    0.01105
 25 Au   -0.00642    0.00783    0.01082
 26 Pd    0.00259   -0.00999    0.00222
 27 Pd    0.00915    0.01471   -0.00255
 28 Pd   -0.00286    0.00647    0.01820
 29 Au    0.00884    0.00442   -0.00440
 30 Au   -0.00546    0.01805   -0.00052
 31 Pd   -0.00832   -0.00024    0.00753
 32 Pd    0.00708    0.00315   -0.00324
 33 Pd    0.01027   -0.02133   -0.01650
 34 Pd   -0.00621   -0.00231    0.01117
 35 Pd   -0.01197    0.01377   -0.00391
 36 Pd   -0.00543   -0.00327   -0.02023
 37 Pd    0.00419   -0.00233    0.00673
 38 Au   -0.01323    0.00898    0.01722

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.047    12.047   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.400    62.400   1.2% |
Hamiltonian:                                10.416     0.047   0.0% |
 Atomic:                                     1.608     0.865   0.0% |
  XC Correction:                             0.743     0.743   0.0% |
 Calculate atomic Hamiltonians:              4.550     4.550   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 4.089     4.089   0.1% |
LCAO initialization:                        75.922     0.316   0.0% |
 LCAO eigensolver:                          11.019     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 7.083     7.083   0.1% |
  Orbital Layouts:                           0.499     0.499   0.0% |
  Potential matrix:                          3.355     3.355   0.1% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              63.150    63.150   1.2% |
 Set positions (LCAO WFS):                   1.437     0.738   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.450     0.450   0.0% |
  ST tci:                                    0.192     0.192   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.498     0.498   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                5011.390    73.311   1.4% ||
 Davidson:                                4326.134   884.956  17.0% |------|
  Apply H:                                 402.056   393.996   7.6% |--|
   HMM T:                                    8.060     8.060   0.2% |
  Subspace diag:                           725.295     0.028   0.0% |
   calc_h_matrix:                          523.209   131.572   2.5% ||
    Apply H:                               391.638   383.579   7.4% |--|
     HMM T:                                  8.059     8.059   0.2% |
   diagonalize:                             19.472    19.472   0.4% |
   rotate_psi:                             182.586   182.586   3.5% ||
  calc. matrices:                         1620.812   827.636  15.9% |-----|
   Apply H:                                793.176   777.081  14.9% |-----|
    HMM T:                                  16.094    16.094   0.3% |
  diagonalize:                             331.323   331.323   6.4% |--|
  rotate_psi:                              361.692   361.692   7.0% |--|
 Density:                                  347.357     0.006   0.0% |
  Atomic density matrices:                   2.041     2.041   0.0% |
  Mix:                                     144.964   144.964   2.8% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          200.242   200.237   3.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              249.906     1.213   0.0% |
  Atomic:                                   40.245    21.229   0.4% |
   XC Correction:                           19.016    19.016   0.4% |
  Calculate atomic Hamiltonians:           109.965   109.965   2.1% ||
  Communicate:                               1.230     1.230   0.0% |
  Poisson:                                   0.758     0.758   0.0% |
  XC 3D grid:                               96.495    96.495   1.9% ||
 Orthonormalize:                            14.682     0.002   0.0% |
  calc_s_matrix:                             2.363     2.363   0.0% |
  inverse-cholesky:                          0.409     0.409   0.0% |
  projections:                               8.432     8.432   0.2% |
  rotate_psi_s:                              3.476     3.476   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.536    30.536   0.6% |
-------------------------------------------------------------------
Total:                                              5203.231 100.0%

Memory usage: 945.23 MiB
Date: Mon Mar 27 06:42:30 2023
