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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 04:27:58 2023
Arch:   x86_64
Pid:    59856
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.40 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Au     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    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 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:29:21  -146.681177
iter:   2 04:29:52  -141.974630  -1.25  -1.20
iter:   3 04:30:23  -141.677221  -1.60  -1.24
iter:   4 04:30:54  -134.410149  -1.47  -1.24
iter:   5 04:31:24  -127.394779  -0.80  -1.30
iter:   6 04:31:55  -122.445538  -1.12  -1.52
iter:   7 04:32:26  -116.545814  -1.85  -1.75
iter:   8 04:32:57  -114.382132  -2.10  -1.82
iter:   9 04:33:28  -113.386894  -2.10  -1.91
iter:  10 04:33:59  -113.689369  -2.33  -2.02
iter:  11 04:34:29  -112.982856  -2.95  -2.07
iter:  12 04:35:00  -112.865583  -3.38  -2.14
iter:  13 04:35:31  -112.698445c -3.02  -2.20
iter:  14 04:36:02  -112.591746c -2.93  -2.30
iter:  15 04:36:32  -112.580169c -3.45  -2.47
iter:  16 04:37:03  -112.712180c -3.41  -2.59
iter:  17 04:37:33  -112.553713c -3.90  -2.51
iter:  18 04:38:03  -112.548356c -3.97  -2.74
iter:  19 04:38:34  -112.544763c -4.26  -2.89
iter:  20 04:39:04  -112.543459c -4.45  -3.00
iter:  21 04:39:35  -112.538893c -4.73  -3.09
iter:  22 04:40:06  -112.537382c -4.99  -3.30
iter:  23 04:40:37  -112.537809c -5.32  -3.47
iter:  24 04:41:08  -112.535668c -5.52  -3.56
iter:  25 04:41:39  -112.536351c -5.93  -3.66
iter:  26 04:42:10  -112.536394c -6.27  -3.83
iter:  27 04:42:41  -112.536143c -6.13  -3.90
iter:  28 04:43:12  -112.536541c -6.54  -3.99
iter:  29 04:43:43  -112.536308c -6.59  -4.01c
iter:  30 04:44:14  -112.536257c -6.87  -4.12c
iter:  31 04:44:45  -112.536543c -6.89  -4.28c
iter:  32 04:45:16  -112.536257c -6.92  -4.28c
iter:  33 04:45:48  -112.536317c -7.78c -4.58c

Converged after 33 iterations.

Dipole moment: (1.800677, 0.237658, -0.131567) |e|*Ang

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

Kinetic:       -191.907028
Potential:      +24.876352
External:        +0.000000
XC:             +58.348036
Entropy (-ST):   -2.176895
Local:           -2.765230
--------------------------
Free energy:   -113.624765
Extrapolated:  -112.536317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41963    1.44072
  0   291     -0.41104    1.40545
  0   292     -0.35876    1.16718
  0   293     -0.34750    1.11196

  1   290     -0.38312    1.28266
  1   291     -0.36715    1.20765
  1   292     -0.33137    1.03180
  1   293     -0.30797    0.91502


Fermi level: -0.32501

No gap

Forces in eV/Ang:
  0 Pd    0.11593    0.09872    0.57398
  1 Pd    0.04585    0.08221    0.42836
  2 Pd    0.05549   -0.07524    0.13960
  3 Pd    0.06940    0.19420    0.11979
  4 Pd   -0.03905    0.00545   -0.18282
  5 Pd   -0.02762    0.00210   -0.18167
  6 Pd   -0.11498   -0.01624   -0.18811
  7 Pd   -0.21578    0.12931    0.01937
  8 Pd    0.13841   -0.09393   -0.11354
  9 Pd    0.08984    0.04962    0.19067
 10 Pd    0.05083    0.05758   -0.09336
 11 Pd   -0.02831   -0.08514   -0.14514
 12 Pd   -0.18916   -0.27042   -0.21943
 13 Pd    0.06017    0.08958   -0.19206
 14 Pd   -0.10544   -0.30139   -0.28770
 15 Pd    0.08216    0.19234   -0.41954
 16 Au    0.07564   -0.28230   -0.46199
 17 Pd    0.23125    0.08082   -0.30632
 18 Pd    0.38897   -0.06729    0.05009
 19 Au   -0.18861   -0.08949    0.71574
 20 Pd   -0.02734   -0.16316   -0.01923
 21 Au   -0.42451    0.04270    0.55802
 22 Pd   -0.14990   -0.16783    0.08614
 23 Au    0.31843    0.13588    0.57072
 24 Pd   -0.09741   -0.09902    0.28261
 25 Au    0.08743   -0.09878   -0.37864
 26 Pd    0.10355   -0.00014    0.09433
 27 Pd   -0.17862   -0.07658   -0.24223
 28 Pd   -0.03662   -0.04193    0.05774
 29 Pd    0.06699   -0.03764    0.00718
 30 Pd   -0.14031    0.06884   -0.07612
 31 Pd    0.09566    0.12104   -0.12157
 32 Au    0.05971    0.12523   -0.31022
 33 Pd   -0.08470   -0.08545   -0.26221
 34 Pd   -0.06411   -0.10252   -0.01693
 35 Pd    0.08753    0.28995    0.23140
 36 Au   -0.03851    0.41516    0.35554
 37 Pd   -0.03723    0.06365   -0.19801
 38 Au   -0.03684   -0.09143   -0.06775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291241    0.009872   10.126412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079065    2.206432   10.111850    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592948    4.022531   10.902199    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799507    1.851263   10.900218    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275743    3.664231   11.689183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482054    1.465685   11.689297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960399    3.295694   12.507878    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155486    1.112037   12.528626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703825    2.921556   13.334560    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904135    0.737699   13.364982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387315    2.570338   14.155803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584569    0.357855   14.150626    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055564    2.171170   14.962421    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285665    0.008958   14.965158    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782023    1.801704   15.774820    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595616    4.049289   15.761636    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492380    1.437244   16.576616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302773    3.671768   16.592183    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215961    1.092377   17.447049    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953036    3.288369   17.513614    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892417    0.716421   18.259342    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647533    2.935219   18.317067    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572409    0.349586   19.089105    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.414075    2.578168   19.137563    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859571    4.386521   10.097275    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.672889    6.584757   10.031150    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392587    6.228252   10.897672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056619    5.854240   11.683241    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763067    5.491337   12.532464    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491515    5.125396   13.346632    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163034    4.769677   14.157528    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673711    6.606739   14.972208    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.875284    4.408946   14.953343    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373762    6.219721   15.777369    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.068069    5.851646   16.621122    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775482    5.524525   17.465180    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.480965    5.170677   18.296820    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173341    4.769157   19.060689    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968213    6.951861   19.073715    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:46:52  -130.362662  -1.33
iter:   2 04:47:36  -192.954887  -0.77  -1.60
iter:   3 04:48:09  -120.703324  -1.51  -1.27
iter:   4 04:48:42  -113.633312  -1.98  -1.86
iter:   5 04:49:15  -113.000960  -2.53  -2.24
iter:   6 04:49:47  -112.921462  -3.29  -2.44
iter:   7 04:50:19  -112.878575c -3.35  -2.54
iter:   8 04:50:51  -112.975824c -3.43  -2.64
iter:   9 04:51:24  -112.824141c -3.72  -2.53
iter:  10 04:51:56  -112.809228c -4.30  -2.86
iter:  11 04:52:28  -112.803146c -4.61  -2.99
iter:  12 04:53:01  -112.801893c -4.58  -3.11
iter:  13 04:53:33  -112.801038c -4.79  -3.17
iter:  14 04:54:05  -112.800665c -5.17  -3.38
iter:  15 04:54:37  -112.800618c -5.24  -3.39
iter:  16 04:55:09  -112.799453c -5.41  -3.60
iter:  17 04:55:41  -112.801178c -5.39  -3.55
iter:  18 04:56:13  -112.799933c -5.76  -3.65
iter:  19 04:56:44  -112.799888c -6.04  -3.84
iter:  20 04:57:17  -112.799473c -6.13  -3.89
iter:  21 04:57:49  -112.799379c -6.50  -4.07c
iter:  22 04:58:21  -112.798962c -6.65  -4.17c
iter:  23 04:58:54  -112.799513c -6.98  -4.18c
iter:  24 04:59:26  -112.799161c -6.87  -4.21c
iter:  25 04:59:58  -112.799299c -7.02  -4.42c
iter:  26 05:00:31  -112.799286c -7.53c -4.60c

Converged after 26 iterations.

Dipole moment: (0.715416, -0.416714, -0.060973) |e|*Ang

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

Kinetic:       -198.835779
Potential:      +30.637223
External:        +0.000000
XC:             +59.274200
Entropy (-ST):   -2.174938
Local:           -2.787460
--------------------------
Free energy:   -113.886755
Extrapolated:  -112.799286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43241    1.44568
  0   291     -0.42189    1.40255
  0   292     -0.36872    1.15948
  0   293     -0.35144    1.07431

  1   290     -0.39659    1.29151
  1   291     -0.37910    1.20960
  1   292     -0.34010    1.01775
  1   293     -0.31807    0.90785


Fermi level: -0.33655

No gap

Forces in eV/Ang:
  0 Pd    0.08841    0.06564    0.34180
  1 Pd    0.02831    0.02085    0.22276
  2 Pd    0.03598    0.03917    0.04973
  3 Pd    0.03262    0.01811    0.08873
  4 Pd   -0.07089    0.01571   -0.13866
  5 Pd   -0.04176    0.01307   -0.12801
  6 Pd   -0.07706   -0.00050    0.06613
  7 Pd   -0.02632   -0.02847    0.02239
  8 Pd    0.05880   -0.05435   -0.04710
  9 Pd   -0.05655   -0.04268   -0.14118
 10 Pd   -0.00574    0.04163   -0.13887
 11 Pd    0.04433   -0.04856   -0.20733
 12 Pd    0.03080    0.04277   -0.03409
 13 Pd    0.02018   -0.05023   -0.13846
 14 Pd   -0.06002    0.13748    0.06000
 15 Pd   -0.03115   -0.03524    0.10171
 16 Au   -0.00102    0.15816    0.17297
 17 Pd   -0.05512   -0.07421   -0.01141
 18 Pd    0.01257   -0.00601    0.02332
 19 Au    0.07233    0.00349    0.18709
 20 Pd    0.06403   -0.04174   -0.03718
 21 Au    0.10114    0.01554    0.11346
 22 Pd    0.02524    0.10961   -0.09062
 23 Au    0.02331    0.05601    0.01316
 24 Pd   -0.00661   -0.00762    0.15182
 25 Au    0.14169   -0.06369   -0.08124
 26 Pd   -0.04402    0.02470    0.01166
 27 Pd   -0.11868   -0.07362   -0.08869
 28 Pd    0.03505    0.08447   -0.12897
 29 Pd    0.00600   -0.00998   -0.12291
 30 Pd    0.04943    0.02745   -0.12523
 31 Pd   -0.01575   -0.01579   -0.05448
 32 Au   -0.09602   -0.11881    0.14516
 33 Pd   -0.03095   -0.05102   -0.03709
 34 Pd    0.09062   -0.05358   -0.08991
 35 Pd    0.03281   -0.03785    0.03831
 36 Au   -0.08992   -0.10858    0.13385
 37 Pd   -0.08482    0.07827   -0.06539
 38 Au   -0.07285   -0.03219   -0.04608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303322    0.019095   10.175650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083109    2.210387   10.145034    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598032    4.025331   10.910494    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804502    1.857173   10.912412    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267144    3.666073   11.670216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476895    1.467168   11.671528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949589    3.295311   12.511374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148236    1.111506   12.531484    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713095    2.913673   13.327081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899714    0.733996   13.353267    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387706    2.576086   14.138617    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588884    0.350787   14.124852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055145    2.170432   14.954241    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289102    0.005228   14.946028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773283    1.810779   15.775631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593840    4.049283   15.764387    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493792    1.448983   16.586363    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301361    3.665219   16.584750    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225187    1.090358   17.450629    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957204    3.286950   17.548662    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898922    0.708532   18.254857    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.650121    2.937792   18.340821    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572169    0.358282   19.080855    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.423064    2.587080   19.150519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856879    4.383685   10.119704    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690265    6.575747   10.014564    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389823    6.230971   10.900859    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039939    5.844583   11.668583    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766192    5.499800   12.519415    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493526    5.123538   13.333232    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165652    4.774090   14.142193    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673904    6.607439   14.963754    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865907    4.398378   14.963085    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368643    6.212376   15.767996    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076764    5.843675   16.610872    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780863    5.526199   17.474068    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.470280    5.167081   18.318738    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163243    4.779065   19.049491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959442    6.946470   19.067272    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:01:19  -119.211664  -1.92
iter:   2 05:01:58  -151.392028  -1.19  -1.82
iter:   3 05:02:42  -116.563563  -1.84  -1.45
iter:   4 05:03:23  -113.191865  -2.36  -2.04
iter:   5 05:04:06  -112.935453  -3.01  -2.52
iter:   6 05:04:48  -112.908187c -3.73  -2.74
iter:   7 05:05:30  -112.909443c -4.11  -2.88
iter:   8 05:06:12  -112.880335c -4.02  -2.87
iter:   9 05:06:56  -112.881308c -4.56  -3.11
iter:  10 05:07:40  -112.876909c -4.98  -3.16
iter:  11 05:08:25  -112.874880c -5.19  -3.30
iter:  12 05:09:08  -112.874010c -5.15  -3.44
iter:  13 05:09:52  -112.877376c -5.37  -3.61
iter:  14 05:10:36  -112.873813c -5.45  -3.57
iter:  15 05:11:20  -112.873978c -5.74  -3.45
iter:  16 05:12:04  -112.873573c -5.93  -3.80
iter:  17 05:12:48  -112.873988c -6.11  -3.89
iter:  18 05:13:33  -112.873929c -6.28  -4.05c
iter:  19 05:14:17  -112.873705c -6.43  -4.13c
iter:  20 05:15:00  -112.873698c -6.92  -4.26c
iter:  21 05:15:44  -112.873575c -6.94  -4.34c
iter:  22 05:16:27  -112.873777c -7.21  -4.52c
iter:  23 05:17:11  -112.873532c -7.34  -4.57c
iter:  24 05:17:55  -112.873648c -7.77c -4.54c

Converged after 24 iterations.

Dipole moment: (-0.316883, -0.674787, -0.030758) |e|*Ang

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

Kinetic:       -199.161729
Potential:      +30.817282
External:        +0.000000
XC:             +59.320884
Entropy (-ST):   -2.166015
Local:           -2.767077
--------------------------
Free energy:   -113.956656
Extrapolated:  -112.873648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44038    1.44816
  0   291     -0.42903    1.40168
  0   292     -0.37753    1.16660
  0   293     -0.35591    1.05996

  1   290     -0.40579    1.29996
  1   291     -0.38644    1.20953
  1   292     -0.34515    1.00624
  1   293     -0.32177    0.88979


Fermi level: -0.34390

No gap

Forces in eV/Ang:
  0 Pd    0.07595    0.02010    0.11702
  1 Pd    0.03114   -0.01773    0.07986
  2 Pd    0.00152    0.02553   -0.03579
  3 Pd    0.00329   -0.00970    0.02273
  4 Pd   -0.04692   -0.00919   -0.10025
  5 Pd   -0.02076    0.02125   -0.09159
  6 Pd    0.00685    0.03801    0.15192
  7 Pd    0.02419   -0.02257    0.07112
  8 Pd   -0.03417    0.02739    0.05718
  9 Pd   -0.04230   -0.00306   -0.06430
 10 Pd   -0.02984   -0.00060   -0.02523
 11 Pd    0.03154    0.06082    0.02684
 12 Pd    0.00584    0.04165    0.04603
 13 Pd   -0.04117   -0.01663   -0.01032
 14 Pd    0.03050    0.05165    0.04982
 15 Pd   -0.04060   -0.03163    0.07414
 16 Au   -0.01183    0.02523    0.00912
 17 Pd   -0.00995   -0.02983    0.00750
 18 Pd   -0.03964    0.00154   -0.02615
 19 Au    0.03815    0.00393    0.09491
 20 Pd    0.07043   -0.02181   -0.03000
 21 Au    0.08078    0.00787    0.06086
 22 Pd    0.01133    0.03827   -0.09640
 23 Au    0.02449    0.00801   -0.01235
 24 Pd    0.03056    0.01187    0.06403
 25 Au    0.09996   -0.03282   -0.06356
 26 Pd   -0.04014    0.01493   -0.08755
 27 Pd   -0.06072   -0.07435   -0.02371
 28 Pd   -0.01433    0.00007   -0.00516
 29 Pd   -0.02403    0.00494   -0.01522
 30 Pd    0.01177    0.01061   -0.05548
 31 Pd   -0.03756   -0.06259   -0.04072
 32 Au    0.01147   -0.04690    0.04391
 33 Pd    0.03635    0.00524   -0.01679
 34 Pd    0.02268    0.00862   -0.09280
 35 Pd    0.01077   -0.05974   -0.00395
 36 Au   -0.01901   -0.05530    0.05038
 37 Pd   -0.08279    0.07235   -0.03875
 38 Au   -0.05798   -0.00094   -0.04215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319808    0.026092   10.214952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089561    2.209842   10.172105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600462    4.029275   10.909216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807315    1.859632   10.920970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256939    3.665334   11.647181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471840    1.470857   11.650188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945971    3.300735   12.533363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147303    1.109298   12.543293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712360    2.914296   13.332108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892885    0.732876   13.341862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383876    2.578431   14.128368    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594704    0.356790   14.119156    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053907    2.173628   14.956258    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284636    0.002478   14.936369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773980    1.818280   15.780369    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588029    4.046539   15.772017    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493255    1.453561   16.586001    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301837    3.659494   16.580300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226241    1.089241   17.448362    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962294    3.286151   17.581600    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911301    0.701029   18.248715    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658647    2.940242   18.363388    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572226    0.365050   19.064632    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.432948    2.592548   19.158769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859597    4.383529   10.139440    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.711751    6.566907    9.995753    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383990    6.234082   10.889696    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023622    5.829523   11.657810    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764649    5.502067   12.515085    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491256    5.123293   13.326749    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166786    4.777813   14.128166    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669319    6.599517   14.953663    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865270    4.389268   14.969543    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371591    6.209928   15.759738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082273    5.841358   16.593472    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785114    5.520786   17.478729    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.463613    5.161969   18.337023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147185    4.793769   19.038020    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947541    6.943653   19.058169    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:19:00  -114.275862  -2.20
iter:   2 05:19:44  -126.392880  -1.81  -2.15
iter:   3 05:20:27  -113.687368  -2.35  -1.69
iter:   4 05:21:10  -112.951175  -2.96  -2.32
iter:   5 05:21:53  -112.929987  -3.63  -2.88
iter:   6 05:22:36  -112.922224c -4.40  -3.00
iter:   7 05:23:19  -112.915194c -4.46  -3.10
iter:   8 05:24:01  -112.914954c -4.65  -3.28
iter:   9 05:24:44  -112.912214c -4.98  -3.40
iter:  10 05:25:27  -112.913041c -5.26  -3.43
iter:  11 05:26:10  -112.911634c -5.57  -3.64
iter:  12 05:26:54  -112.911823c -5.55  -3.66
iter:  13 05:27:37  -112.911752c -5.88  -3.78
iter:  14 05:28:22  -112.911667c -6.14  -3.94
iter:  15 05:29:06  -112.912108c -6.07  -4.06c
iter:  16 05:29:51  -112.911465c -6.66  -4.12c
iter:  17 05:30:38  -112.911744c -6.94  -4.20c
iter:  18 05:31:23  -112.911777c -6.80  -4.27c
iter:  19 05:32:09  -112.911816c -7.06  -4.37c
iter:  20 05:32:54  -112.911766c -7.49c -4.46c

Converged after 20 iterations.

Dipole moment: (-1.005706, -0.931655, 0.002437) |e|*Ang

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

Kinetic:       -199.374763
Potential:      +30.956483
External:        +0.000000
XC:             +59.329185
Entropy (-ST):   -2.153557
Local:           -2.745892
--------------------------
Free energy:   -113.988544
Extrapolated:  -112.911766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44767    1.44590
  0   291     -0.43652    1.40013
  0   292     -0.38902    1.18417
  0   293     -0.36225    1.05239

  1   290     -0.41542    1.30799
  1   291     -0.39281    1.20243
  1   292     -0.35218    1.00210
  1   293     -0.32757    0.87965


Fermi level: -0.35176

No gap

Forces in eV/Ang:
  0 Pd    0.05342   -0.02044   -0.05191
  1 Pd    0.04184   -0.01654    0.01326
  2 Pd   -0.02334   -0.00825   -0.04703
  3 Pd   -0.01141    0.00678   -0.00592
  4 Pd   -0.01475   -0.02639   -0.02669
  5 Pd   -0.00993    0.00888   -0.00160
  6 Pd    0.01158    0.00647    0.05560
  7 Pd    0.03250    0.00542    0.07267
  8 Pd   -0.02604    0.03041    0.02142
  9 Pd    0.00403    0.00632    0.01954
 10 Pd   -0.01208    0.01680    0.00333
 11 Pd   -0.03563    0.04117   -0.00448
 12 Pd    0.00287    0.00062    0.09234
 13 Pd   -0.02352   -0.00878    0.02845
 14 Pd   -0.00536   -0.03603    0.04131
 15 Pd    0.02441    0.00466    0.05312
 16 Au    0.00949    0.01231   -0.01048
 17 Pd    0.01321    0.02049    0.01471
 18 Pd   -0.00428   -0.00697   -0.02699
 19 Au    0.00112    0.00814    0.02694
 20 Pd    0.00127   -0.00757   -0.03970
 21 Au    0.03008    0.00132    0.02283
 22 Pd    0.00464   -0.01536   -0.05498
 23 Au    0.02426   -0.02564   -0.02757
 24 Pd    0.03060    0.00082    0.00153
 25 Au    0.01977   -0.01028   -0.03465
 26 Pd    0.02423    0.01100   -0.05211
 27 Pd   -0.03644   -0.01185    0.01784
 28 Pd   -0.02117   -0.00683    0.01117
 29 Pd    0.00351    0.02154    0.00893
 30 Pd   -0.04613   -0.02155   -0.00255
 31 Pd   -0.00575   -0.00510    0.00419
 32 Au    0.00885    0.01778    0.05529
 33 Pd    0.00625   -0.01972   -0.00035
 34 Pd    0.00107   -0.01234   -0.02332
 35 Pd   -0.02146   -0.01556   -0.01583
 36 Au    0.00524    0.00984   -0.02413
 37 Pd   -0.02038    0.04357   -0.02305
 38 Au   -0.01896    0.00121   -0.04057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330304    0.025694   10.220154    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096159    2.208139   10.181614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598529    4.029172   10.904105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806899    1.861512   10.922899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252583    3.662166   11.638163    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469273    1.472705   11.644633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945699    3.302396   12.544118    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150339    1.109585   12.554432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709995    2.917324   13.334812    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891838    0.733123   13.341279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381813    2.581446   14.125372    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591738    0.362121   14.115134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053938    2.174070   14.967005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281364    0.000620   14.936315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772569    1.815900   15.786179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589891    4.046718   15.779893    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494486    1.456850   16.585417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303481    3.660434   16.580522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226923    1.087985   17.445047    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963616    3.286842   17.594053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914152    0.698027   18.242400    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663843    2.941078   18.372454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572724    0.365082   19.054432    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.438551    2.591241   19.158245    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863496    4.383296   10.145200    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719476    6.563265    9.986628    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385740    6.236209   10.881794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014765    5.824588   11.656681    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762089    5.502407   12.514494    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491519    5.125689   13.325469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161543    4.776257   14.123999    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667899    6.597672   14.951622    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865370    4.388942   14.978193    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372331    6.206375   15.757311    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084137    5.838661   16.586708    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783758    5.518243   17.478518    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.462094    5.162121   18.339385    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141013    4.802535   19.032131    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942371    6.942777   19.051043    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:34:02  -113.018350  -2.91
iter:   2 05:34:47  -114.729998  -2.81  -2.66
iter:   3 05:35:33  -112.948242  -3.22  -2.10
iter:   4 05:36:18  -112.924437  -4.07  -3.07
iter:   5 05:37:04  -112.923770c -4.85  -3.34
iter:   6 05:37:49  -112.923469c -5.16  -3.43
iter:   7 05:38:35  -112.923266c -5.25  -3.59
iter:   8 05:39:20  -112.923795c -5.57  -3.78
iter:   9 05:40:06  -112.922743c -5.87  -3.88
iter:  10 05:40:52  -112.923851c -6.04  -3.84
iter:  11 05:41:36  -112.923031c -6.20  -3.97
iter:  12 05:42:22  -112.923326c -6.45  -4.18c
iter:  13 05:43:06  -112.923061c -6.73  -4.21c
iter:  14 05:43:52  -112.922963c -6.77  -4.40c
iter:  15 05:44:38  -112.923151c -7.08  -4.53c
iter:  16 05:45:22  -112.922906c -7.35  -4.51c
iter:  17 05:46:07  -112.923011c -7.68c -4.56c

Converged after 17 iterations.

Dipole moment: (-1.110861, -0.910255, 0.003414) |e|*Ang

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

Kinetic:       -199.148498
Potential:      +30.755007
External:        +0.000000
XC:             +59.290372
Entropy (-ST):   -2.148860
Local:           -2.745463
--------------------------
Free energy:   -113.997441
Extrapolated:  -112.923011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45030    1.44709
  0   291     -0.43876    1.39976
  0   292     -0.39327    1.19341
  0   293     -0.36414    1.05022

  1   290     -0.41745    1.30659
  1   291     -0.39534    1.20336
  1   292     -0.35450    1.00202
  1   293     -0.32917    0.87604


Fermi level: -0.35409

No gap

Forces in eV/Ang:
  0 Pd    0.03235   -0.01158   -0.01752
  1 Pd    0.02927   -0.01560    0.01456
  2 Pd   -0.00715    0.00097   -0.02038
  3 Pd   -0.00795   -0.00274    0.00323
  4 Pd   -0.00710   -0.02107   -0.00798
  5 Pd    0.01746   -0.00387    0.00968
  6 Pd    0.00290    0.00632    0.03490
  7 Pd    0.01152   -0.00340    0.01744
  8 Pd   -0.01644    0.03894    0.02430
  9 Pd    0.00260    0.00225    0.01091
 10 Pd   -0.00811    0.00607    0.01218
 11 Pd   -0.02188    0.02266    0.00698
 12 Pd    0.00087    0.00294    0.04780
 13 Pd   -0.02715   -0.01006    0.01658
 14 Pd    0.01174   -0.01120    0.01875
 15 Pd    0.00419    0.00024    0.01273
 16 Au    0.00303   -0.00657   -0.02570
 17 Pd    0.01009    0.01488    0.01178
 18 Pd   -0.00133   -0.01036   -0.01247
 19 Au    0.00330    0.00200    0.01885
 20 Pd   -0.00825   -0.00112   -0.01613
 21 Au    0.00217   -0.00047    0.00787
 22 Pd   -0.00805   -0.00572   -0.03770
 23 Au    0.01729   -0.00695   -0.02872
 24 Pd    0.01197    0.00474    0.00138
 25 Au    0.00821   -0.00120   -0.00304
 26 Pd    0.00591   -0.00126   -0.03319
 27 Pd    0.00428    0.01051    0.00619
 28 Pd   -0.00966   -0.00547    0.01774
 29 Pd   -0.01426    0.00893   -0.01663
 30 Pd   -0.01836   -0.01437    0.00483
 31 Pd   -0.00436   -0.01961   -0.00327
 32 Au    0.01452    0.00366    0.01538
 33 Pd    0.01332   -0.00260   -0.01214
 34 Pd   -0.01616    0.00442   -0.01469
 35 Pd   -0.00594   -0.00494   -0.00233
 36 Au   -0.00234    0.01330   -0.02512
 37 Pd   -0.00856    0.01471   -0.00285
 38 Au    0.00282    0.00139   -0.02841

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.446    14.446   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     64.749    64.749   1.4% ||
Hamiltonian:                                 9.669     0.064   0.0% |
 Atomic:                                     1.219     0.423   0.0% |
  XC Correction:                             0.797     0.797   0.0% |
 Calculate atomic Hamiltonians:              4.815     4.815   0.1% |
 Communicate:                                0.254     0.254   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.269     3.269   0.1% |
LCAO initialization:                        44.850     0.372   0.0% |
 LCAO eigensolver:                           4.079     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.306     0.306   0.0% |
  Potential matrix:                          3.694     3.694   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              39.369    39.369   0.8% |
 Set positions (LCAO WFS):                   1.031     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.506     0.506   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.377     0.377   0.0% |
Redistribute:                                0.068     0.068   0.0% |
SCF-cycle:                                4545.598   289.021   6.1% |-|
 Davidson:                                3674.650   744.963  15.8% |-----|
  Apply H:                                 364.630   356.369   7.6% |--|
   HMM T:                                    8.262     8.262   0.2% |
  Subspace diag:                           627.392     0.033   0.0% |
   calc_h_matrix:                          455.081   102.236   2.2% ||
    Apply H:                               352.845   344.307   7.3% |--|
     HMM T:                                  8.538     8.538   0.2% |
   diagonalize:                             12.011    12.011   0.3% |
   rotate_psi:                             160.267   160.267   3.4% ||
  calc. matrices:                         1350.861   615.045  13.1% |----|
   Apply H:                                735.817   718.991  15.3% |-----|
    HMM T:                                  16.826    16.826   0.4% |
  diagonalize:                             297.219   297.219   6.3% |--|
  rotate_psi:                              289.585   289.585   6.2% |-|
 Density:                                  348.672     0.006   0.0% |
  Atomic density matrices:                   1.186     1.186   0.0% |
  Mix:                                     143.008   143.008   3.0% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          204.373   204.367   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              218.598     1.434   0.0% |
  Atomic:                                   30.259    13.469   0.3% |
   XC Correction:                           16.789    16.789   0.4% |
  Calculate atomic Hamiltonians:           113.309   113.309   2.4% ||
  Communicate:                               3.126     3.126   0.1% |
  Poisson:                                   0.807     0.807   0.0% |
  XC 3D grid:                               69.663    69.663   1.5% ||
 Orthonormalize:                            14.656     0.002   0.0% |
  calc_s_matrix:                             2.297     2.297   0.0% |
  inverse-cholesky:                          0.361     0.361   0.0% |
  projections:                               8.047     8.047   0.2% |
  rotate_psi_s:                              3.950     3.950   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.186    24.186   0.5% |
-------------------------------------------------------------------
Total:                                              4703.944 100.0%

Memory usage: 927.15 MiB
Date: Mon Mar 27 05:46:22 2023
