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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 05:35:20 2023
Arch:   x86_64
Pid:    82265
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: 176.23 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:36:52  -143.657418
iter:   2 05:37:28  -141.360303  -1.30  -1.21
iter:   3 05:38:02  -141.427965  -1.61  -1.23
iter:   4 05:38:43  -131.598421  -1.41  -1.24
iter:   5 05:39:24  -123.559766  -0.68  -1.31
iter:   6 05:39:56  -118.942634  -1.35  -1.62
iter:   7 05:40:30  -114.421403  -1.95  -1.80
iter:   8 05:41:13  -112.801969  -2.31  -1.83
iter:   9 05:41:54  -114.173710  -2.24  -1.91
iter:  10 05:42:36  -111.747317  -2.17  -1.91
iter:  11 05:43:06  -111.552117  -2.86  -2.12
iter:  12 05:43:35  -111.439647  -2.79  -2.16
iter:  13 05:44:04  -111.416986c -3.37  -2.23
iter:  14 05:44:33  -111.697195c -3.01  -2.26
iter:  15 05:45:02  -111.266144  -3.00  -2.28
iter:  16 05:45:31  -111.303263  -3.39  -2.47
iter:  17 05:46:06  -111.203061c -3.96  -2.54
iter:  18 05:46:35  -111.193658c -3.79  -2.80
iter:  19 05:47:05  -111.195295c -4.08  -3.02
iter:  20 05:47:34  -111.190109c -4.70  -3.12
iter:  21 05:48:03  -111.194146c -4.87  -3.24
iter:  22 05:48:32  -111.190050c -5.12  -3.23
iter:  23 05:49:02  -111.187938c -5.30  -3.48
iter:  24 05:49:31  -111.188997c -6.08  -3.59
iter:  25 05:50:00  -111.188391c -5.88  -3.61
iter:  26 05:50:29  -111.187974c -5.96  -3.71
iter:  27 05:50:58  -111.188846c -6.57  -3.77
iter:  28 05:51:28  -111.188174c -6.17  -3.76
iter:  29 05:51:57  -111.188012c -6.44  -3.90
iter:  30 05:52:26  -111.188567c -6.45  -4.01c
iter:  31 05:52:55  -111.188218c -7.01  -4.09c
iter:  32 05:53:25  -111.188199c -6.92  -4.20c
iter:  33 05:53:54  -111.188666c -6.92  -4.33c
iter:  34 05:54:23  -111.188234c -7.34  -4.27c
iter:  35 05:54:52  -111.188273c -7.43c -4.56c

Converged after 35 iterations.

Dipole moment: (2.218600, 1.952793, -0.247256) |e|*Ang

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

Kinetic:       -175.539682
Potential:      +13.398515
External:        +0.000000
XC:             +54.850536
Entropy (-ST):   -2.146181
Local:           -2.824551
--------------------------
Free energy:   -112.261364
Extrapolated:  -111.188273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35929    1.41626
  0   291     -0.33984    1.33272
  0   292     -0.32689    1.27396
  0   293     -0.27711    1.03222

  1   290     -0.31926    1.23834
  1   291     -0.31097    1.19887
  1   292     -0.28998    1.09632
  1   293     -0.26819    0.98766


Fermi level: -0.27066

No gap

Forces in eV/Ang:
  0 Pd    0.25590    0.09344    0.61870
  1 Pd    0.02945   -0.10487    0.34433
  2 Pd    0.01158    0.07369    0.08497
  3 Pd    0.10395    0.03326    0.01426
  4 Pd   -0.21375    0.00289   -0.27326
  5 Pd   -0.01416    0.01002   -0.21273
  6 Au   -0.14379   -0.05042   -0.33821
  7 Pd   -0.20246   -0.10749   -0.10993
  8 Pd    0.38284   -0.09852   -0.20639
  9 Pd    0.07189   -0.18657   -0.26243
 10 Pd    0.01799   -0.02346    0.07633
 11 Pd    0.18124   -0.02985   -0.27901
 12 Pd   -0.44308   -0.08709    0.00509
 13 Pd   -0.16327    0.30713   -0.29787
 14 Au    0.12954    0.17154    0.04430
 15 Pd    0.28315   -0.26174   -0.07608
 16 Pd    0.17020    0.18867   -0.23460
 17 Pd    0.07879   -0.26321   -0.06120
 18 Pd    0.14122    0.36122    0.20503
 19 Pd   -0.12134   -0.23021    0.51611
 20 Pd    0.05592    0.16118    0.33720
 21 Pd   -0.05100   -0.06163    0.10110
 22 Pd   -0.07859    0.03249    0.11931
 23 Au    0.07486    0.10299    0.28074
 24 Pd    0.03809    0.06100    0.13155
 25 Pd   -0.05739   -0.03975    0.09823
 26 Pd   -0.05734    0.03953    0.07749
 27 Pd   -0.17836    0.08520   -0.31073
 28 Pd    0.09175    0.11086   -0.29133
 29 Pd    0.11177   -0.20288   -0.28213
 30 Pd   -0.19620   -0.00981   -0.20797
 31 Au   -0.11318    0.16421   -0.30977
 32 Au   -0.10899   -0.12767   -0.28069
 33 Au    0.09430   -0.19586    0.06010
 34 Au   -0.09510    0.07166    0.29779
 35 Au    0.24455    0.01116    1.10697
 36 Pd    0.00734   -0.02468    0.09927
 37 Pd   -0.13123    0.03071   -0.26921
 38 Pd   -0.20268   -0.00546   -0.30116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305238    0.009344   10.130884    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077425    2.187724   10.103447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588557    4.037424   10.896736    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802962    1.835169   10.889665    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258272    3.663975   11.680138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483399    1.466477   11.686191    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957517    3.292275   12.492868    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156818    1.088356   12.515696    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728267    2.921096   13.325275    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902340    0.714080   13.319671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384030    2.562234   14.172772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605523    0.363384   14.137238    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.030172    2.189503   14.984873    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263321    0.030713   14.954577    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805521    1.848997   15.808019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615714    4.003881   15.795981    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501835    1.484342   16.599354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287526    3.637364   16.616695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191185    1.135227   17.462542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959761    3.274297   17.493650    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900743    0.748855   18.294984    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684883    2.924785   18.271375    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579541    0.369618   19.092421    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389717    2.574880   19.108564    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873121    4.402523   10.082169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658404    6.590660   10.078837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376498    6.232219   10.895988    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056644    5.870417   11.676391    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775903    5.506615   12.497556    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495992    5.108872   13.317701    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157443    4.761811   14.144342    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652826    6.611055   14.953387    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.858412    4.383656   14.956295    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391661    6.208680   15.809599    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.064970    5.869063   16.652594    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791183    5.496645   17.552736    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485549    5.126693   18.271191    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163940    4.765863   19.053569    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.951628    6.960457   19.050373    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:55:48  -133.191662  -1.20
iter:   2 05:56:19  -226.252294  -0.53  -1.53
iter:   3 05:56:53  -122.753935  -1.28  -1.17
iter:   4 05:57:30  -113.506541  -1.84  -1.79
iter:   5 05:58:07  -112.248094  -2.38  -2.13
iter:   6 05:58:45  -111.892688  -3.12  -2.24
iter:   7 05:59:22  -111.751131  -2.87  -2.37
iter:   8 05:59:59  -111.591992  -3.70  -2.42
iter:   9 06:00:45  -111.546193c -3.35  -2.61
iter:  10 06:01:21  -111.528319c -3.89  -2.76
iter:  11 06:01:58  -111.518326c -4.21  -2.88
iter:  12 06:02:31  -111.515397c -4.69  -3.00
iter:  13 06:03:00  -111.536464c -4.56  -3.05
iter:  14 06:03:29  -111.515042c -4.52  -2.97
iter:  15 06:03:58  -111.511217c -4.86  -3.09
iter:  16 06:04:27  -111.511015c -5.02  -3.36
iter:  17 06:04:57  -111.511179c -5.19  -3.54
iter:  18 06:05:26  -111.511744c -5.57  -3.60
iter:  19 06:05:56  -111.511026c -5.66  -3.67
iter:  20 06:06:25  -111.511728c -5.98  -3.79
iter:  21 06:06:54  -111.510649c -6.04  -3.76
iter:  22 06:07:24  -111.510912c -6.12  -3.88
iter:  23 06:07:53  -111.510666c -6.45  -4.04c
iter:  24 06:08:23  -111.510714c -6.70  -4.12c
iter:  25 06:08:52  -111.510760c -6.63  -4.29c
iter:  26 06:09:29  -111.510846c -7.16  -4.54c
iter:  27 06:10:06  -111.510735c -7.40c -4.58c

Converged after 27 iterations.

Dipole moment: (2.227917, 0.281473, -0.064267) |e|*Ang

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

Kinetic:       -182.560811
Potential:      +19.303253
External:        +0.000000
XC:             +55.655081
Entropy (-ST):   -2.139917
Local:           -2.838299
--------------------------
Free energy:   -112.580693
Extrapolated:  -111.510735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36377    1.38892
  0   291     -0.34956    1.32700
  0   292     -0.33802    1.27454
  0   293     -0.28606    1.02198

  1   290     -0.33423    1.25695
  1   291     -0.31785    1.17898
  1   292     -0.29766    1.07978
  1   293     -0.27378    0.96057


Fermi level: -0.28167

No gap

Forces in eV/Ang:
  0 Pd    0.15580    0.05261    0.27305
  1 Pd    0.02492   -0.08312    0.10884
  2 Pd   -0.00334    0.02617   -0.08593
  3 Pd    0.09231    0.01305   -0.04015
  4 Pd   -0.11462   -0.04098   -0.22277
  5 Pd   -0.02017    0.04203   -0.21149
  6 Au   -0.05145   -0.00651    0.03753
  7 Pd   -0.08941    0.05018    0.08189
  8 Pd    0.05928   -0.05154   -0.08468
  9 Pd    0.05565    0.06703   -0.05380
 10 Pd    0.02244    0.03184   -0.14909
 11 Pd   -0.01250   -0.02145   -0.07168
 12 Pd   -0.01828    0.03998   -0.09877
 13 Pd   -0.09078   -0.07756   -0.02900
 14 Au   -0.05322   -0.04619   -0.03196
 15 Pd   -0.04690    0.13144   -0.01827
 16 Pd    0.06637   -0.05023    0.02063
 17 Pd    0.07020   -0.04564   -0.00025
 18 Pd    0.11723   -0.04683    0.15546
 19 Pd    0.05602    0.00996    0.23282
 20 Pd    0.04851   -0.00350    0.11381
 21 Pd    0.05292   -0.07393    0.10002
 22 Pd   -0.09415    0.11871    0.04320
 23 Au   -0.03204    0.05975    0.17359
 24 Pd    0.04181   -0.00131    0.00434
 25 Pd    0.06506   -0.02672   -0.03288
 26 Pd   -0.03312    0.03005   -0.07278
 27 Pd   -0.15393   -0.09523   -0.15208
 28 Pd   -0.05708   -0.02108   -0.05386
 29 Pd    0.03380   -0.02808   -0.02773
 30 Pd    0.01115    0.02204   -0.12113
 31 Au   -0.05436   -0.09850    0.14166
 32 Au   -0.04350    0.10592    0.08581
 33 Au   -0.09302    0.03790   -0.05280
 34 Au    0.25792   -0.03071   -0.17554
 35 Au    0.08039   -0.01461    0.31565
 36 Pd    0.04730   -0.04234    0.05916
 37 Pd   -0.13300   -0.00615   -0.07690
 38 Pd   -0.16068    0.07415   -0.06231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330452    0.018019   10.178978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081195    2.174998   10.124857    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588408    4.042363   10.888014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816809    1.837552   10.885006    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239137    3.658951   11.646209    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480569    1.471926   11.655051    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947831    3.290311   12.489775    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141073    1.092124   12.523345    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.744406    2.912438   13.310027    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910900    0.718126   13.306974    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387229    2.565650   14.156008    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608126    0.360036   14.121941    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.017744    2.192470   14.972724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248305    0.028123   14.944146    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801881    1.847194   15.805066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616382    4.014202   15.791968    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513980    1.482430   16.596538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298051    3.625662   16.615260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208981    1.137693   17.486549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963937    3.270255   17.534395    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908049    0.752116   18.316848    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690286    2.914192   18.286113    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566047    0.385105   19.100522    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387455    2.584661   19.136557    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879185    4.403759   10.085724    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665168    6.586430   10.077006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371071    6.236857   10.888726    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033439    5.860544   11.650382    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770919    5.506539   12.484188    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502752    5.100733   13.307790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154330    4.764322   14.124531    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643480    6.602588   14.963878    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850511    4.393882   14.960516    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382271    6.208896   15.804420    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.094819    5.866892   16.637622    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806772    5.495087   17.617314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491592    5.120869   18.280814    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144415    4.765803   19.037847    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.927028    6.969540   19.035731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:11:06  -119.961556  -1.69
iter:   2 06:11:43  -168.149664  -1.02  -1.75
iter:   3 06:12:20  -117.173827  -1.68  -1.35
iter:   4 06:12:57  -112.326133  -2.18  -1.97
iter:   5 06:13:34  -111.784407  -2.83  -2.37
iter:   6 06:14:11  -111.761603  -3.55  -2.55
iter:   7 06:14:48  -111.654791c -3.53  -2.60
iter:   8 06:15:25  -111.637097c -4.31  -2.80
iter:   9 06:16:02  -111.625624c -4.01  -2.89
iter:  10 06:16:39  -111.622599c -4.43  -3.06
iter:  11 06:17:16  -111.619721c -4.84  -3.15
iter:  12 06:17:53  -111.616012c -4.80  -3.24
iter:  13 06:18:30  -111.623236c -5.20  -3.34
iter:  14 06:19:07  -111.615198c -5.01  -3.26
iter:  15 06:19:44  -111.614882c -5.53  -3.46
iter:  16 06:20:21  -111.614688c -5.70  -3.60
iter:  17 06:21:00  -111.614965c -5.70  -3.78
iter:  18 06:21:51  -111.615281c -6.02  -3.95
iter:  19 06:22:28  -111.614407c -6.29  -3.95
iter:  20 06:23:08  -111.615025c -6.28  -3.83
iter:  21 06:23:45  -111.614692c -6.56  -4.09c
iter:  22 06:24:21  -111.614667c -6.84  -4.22c
iter:  23 06:24:57  -111.614631c -7.03  -4.30c
iter:  24 06:25:33  -111.614696c -7.04  -4.36c
iter:  25 06:26:10  -111.614798c -7.17  -4.63c
iter:  26 06:26:44  -111.614722c -7.73c -4.84c

Converged after 26 iterations.

Dipole moment: (1.930896, -0.140329, -0.020237) |e|*Ang

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

Kinetic:       -186.488350
Potential:      +22.496958
External:        +0.000000
XC:             +56.266273
Entropy (-ST):   -2.124776
Local:           -2.827215
--------------------------
Free energy:   -112.677110
Extrapolated:  -111.614722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36992    1.36247
  0   291     -0.36142    1.32500
  0   292     -0.35221    1.28324
  0   293     -0.29866    1.02343

  1   290     -0.34899    1.26835
  1   291     -0.32735    1.16536
  1   292     -0.30524    1.05630
  1   293     -0.28226    0.94149


Fermi level: -0.29397

No gap

Forces in eV/Ang:
  0 Pd    0.07516    0.00040    0.01050
  1 Pd    0.05499   -0.03924   -0.00064
  2 Pd   -0.01734    0.02111   -0.12315
  3 Pd    0.01977    0.02371   -0.06583
  4 Pd   -0.02310   -0.03038   -0.15974
  5 Pd   -0.01968    0.00465   -0.13905
  6 Au    0.02659    0.03576    0.08743
  7 Pd    0.00645    0.03202    0.15842
  8 Pd   -0.07386    0.03719    0.02403
  9 Pd   -0.03636    0.03031    0.05909
 10 Pd   -0.03445    0.02567   -0.07043
 11 Pd   -0.03753    0.02595   -0.01716
 12 Pd    0.09422   -0.02449    0.01700
 13 Pd    0.01159   -0.05357   -0.01012
 14 Au   -0.05698    0.02122   -0.01147
 15 Pd   -0.08603    0.00969    0.02700
 16 Pd    0.00516   -0.02491    0.04814
 17 Pd    0.02697    0.04283   -0.01967
 18 Pd    0.06819   -0.04938    0.06527
 19 Pd    0.09807    0.04258    0.08411
 20 Pd    0.01981   -0.04208    0.04968
 21 Pd    0.05759   -0.02783    0.01450
 22 Pd    0.00106   -0.00558   -0.06183
 23 Au   -0.03419    0.01777    0.06430
 24 Pd    0.02059   -0.05340   -0.02730
 25 Pd    0.09794    0.00354   -0.02503
 26 Pd   -0.02213    0.01145   -0.11190
 27 Pd   -0.09733   -0.11505   -0.04352
 28 Pd   -0.04789   -0.00482    0.06690
 29 Pd   -0.04940    0.06191   -0.00287
 30 Pd   -0.00973    0.01152   -0.04842
 31 Au   -0.05807   -0.00362    0.06689
 32 Au    0.05953   -0.05732    0.06011
 33 Au    0.07644    0.03301    0.01949
 34 Au    0.01192   -0.02083   -0.08276
 35 Au    0.02188   -0.02491    0.14850
 36 Pd    0.04832   -0.01847    0.00550
 37 Pd   -0.05027    0.05798   -0.06141
 38 Pd   -0.14224    0.04607    0.02915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352843    0.022135   10.204136    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090714    2.163788   10.136086    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586003    4.047934   10.868330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825603    1.842154   10.874128    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226787    3.652900   11.608493    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476611    1.474583   11.621956    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946659    3.294183   12.497365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134256    1.096778   12.547429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.743764    2.913659   13.305854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909458    0.721724   13.308063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383598    2.570236   14.141016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605721    0.362262   14.111013    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.021890    2.188982   14.971037    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.242924    0.023074   14.935687    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793945    1.851583   15.802912    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607527    4.016142   15.793584    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520854    1.480365   16.599779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306444    3.624754   16.611244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226504    1.135607   17.506522    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978042    3.272328   17.566400    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914045    0.749055   18.335365    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699817    2.905849   18.294426    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560653    0.390009   19.095815    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382634    2.591758   19.158633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884662    4.397229   10.084543    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680878    6.585026   10.073914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365372    6.240549   10.871073    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009452    5.841629   11.631624    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763389    5.507094   12.485835    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499279    5.104480   13.300730    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149612    4.766725   14.108384    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630639    6.601038   14.973526    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855075    4.387720   14.967366    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.391078    6.211455   15.806121    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.105712    5.863981   16.624020    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.818081    5.491107   17.673532    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500684    5.115933   18.286055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128982    4.774447   19.020543    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895842    6.979209   19.031415    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:27:28  -113.635998  -1.96
iter:   2 06:27:58  -124.016959  -1.73  -2.06
iter:   3 06:28:27  -113.119943  -2.20  -1.72
iter:   4 06:28:56  -111.777703  -2.84  -2.18
iter:   5 06:29:26  -111.712923  -3.36  -2.68
iter:   6 06:29:56  -111.688377c -3.97  -2.79
iter:   7 06:30:35  -111.673735c -4.52  -2.95
iter:   8 06:31:15  -111.670043c -4.29  -3.10
iter:   9 06:31:46  -111.667772c -4.74  -3.29
iter:  10 06:32:16  -111.669025c -5.14  -3.40
iter:  11 06:32:45  -111.666705c -5.26  -3.43
iter:  12 06:33:14  -111.666113c -5.43  -3.55
iter:  13 06:33:44  -111.667046c -5.56  -3.73
iter:  14 06:34:13  -111.665934c -6.05  -3.85
iter:  15 06:34:42  -111.666336c -5.99  -3.85
iter:  16 06:35:12  -111.666394c -6.29  -4.02c
iter:  17 06:35:41  -111.666185c -6.44  -4.10c
iter:  18 06:36:10  -111.666371c -6.57  -4.18c
iter:  19 06:36:40  -111.666217c -6.94  -4.22c
iter:  20 06:37:09  -111.666043c -6.94  -4.40c
iter:  21 06:37:38  -111.666223c -7.52c -4.46c

Converged after 21 iterations.

Dipole moment: (1.881203, -0.510192, 0.023053) |e|*Ang

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

Kinetic:       -189.395257
Potential:      +24.796606
External:        +0.000000
XC:             +56.821168
Entropy (-ST):   -2.108446
Local:           -2.834517
--------------------------
Free energy:   -112.720446
Extrapolated:  -111.666223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37905    1.35346
  0   291     -0.37185    1.32155
  0   292     -0.36155    1.27464
  0   293     -0.30990    1.02360

  1   290     -0.36123    1.27314
  1   291     -0.33783    1.16184
  1   292     -0.31286    1.03841
  1   293     -0.29206    0.93450


Fermi level: -0.30517

No gap

Forces in eV/Ang:
  0 Pd    0.04293   -0.02734   -0.05336
  1 Pd    0.05788   -0.00882    0.00429
  2 Pd   -0.02542    0.01050   -0.04825
  3 Pd   -0.03121    0.02058   -0.01343
  4 Pd    0.01529   -0.02856   -0.06060
  5 Pd   -0.00315   -0.01691   -0.03132
  6 Au    0.01993    0.00597    0.01203
  7 Pd    0.02861    0.00197    0.02444
  8 Pd   -0.05149    0.03796   -0.02011
  9 Pd   -0.03236   -0.00157    0.03154
 10 Pd   -0.04338    0.02603   -0.00370
 11 Pd   -0.03069    0.04734   -0.01566
 12 Pd    0.03571    0.00666    0.09524
 13 Pd    0.00011   -0.03037    0.03254
 14 Au    0.00012   -0.07728    0.06696
 15 Pd   -0.00037    0.02027    0.04204
 16 Pd    0.01148    0.02369    0.01056
 17 Pd   -0.00208   -0.01133   -0.03049
 18 Pd   -0.01531   -0.01304    0.01823
 19 Pd    0.05256    0.04797   -0.00009
 20 Pd    0.01222   -0.05165   -0.02986
 21 Pd    0.03648   -0.00992   -0.02852
 22 Pd    0.02033   -0.03722   -0.06320
 23 Au    0.00234    0.00811   -0.03044
 24 Pd    0.00057   -0.02748   -0.00759
 25 Pd    0.03680    0.01506    0.02433
 26 Pd   -0.01340    0.01682   -0.06121
 27 Pd   -0.01260   -0.03432   -0.01463
 28 Pd   -0.01975    0.00480    0.02415
 29 Pd   -0.05126    0.06103   -0.00808
 30 Pd   -0.01221   -0.02456   -0.00724
 31 Au    0.03586   -0.01012    0.08950
 32 Au    0.01354   -0.01058    0.07080
 33 Au   -0.02118    0.02425   -0.03086
 34 Au    0.03896   -0.02288   -0.02711
 35 Au   -0.06407    0.02156    0.03425
 36 Pd    0.00994    0.00048   -0.04415
 37 Pd    0.02376    0.04892   -0.01509
 38 Pd   -0.06835   -0.00978    0.04369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365672    0.020431   10.207891    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100509    2.159020   10.141489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582269    4.051043   10.857424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824837    1.846042   10.869695    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224098    3.647600   11.589337    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475092    1.473433   11.607889    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947896    3.295556   12.499505    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134757    1.098042   12.556193    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.739187    2.917904   13.300827    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905792    0.722107   13.310768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377550    2.574724   14.136257    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601954    0.368448   14.104814    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.025352    2.188988   14.981904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.240305    0.018745   14.936399    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792266    1.843166   15.810803    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606266    4.019111   15.798795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525108    1.483267   16.601040    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308983    3.621655   16.606225    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230086    1.134612   17.515470    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987832    3.277978   17.577687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917575    0.742481   18.338124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706804    2.901847   18.293941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560908    0.387516   19.087610    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381886    2.595304   19.162375    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886474    4.392518   10.083898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689382    6.586228   10.076426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361879    6.243919   10.859067    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000426    5.832582   11.622995    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759106    5.508117   12.487614    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492754    5.111967   13.296708    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146271    4.764308   14.101959    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631338    6.599299   14.986871    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.857019    4.385304   14.977386    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390052    6.214589   15.802437    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.114788    5.860482   16.617330    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.814227    5.492852   17.697785    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504417    5.114428   18.282562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126857    4.782668   19.012964    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877985    6.980747   19.034194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:38:23  -112.356606  -2.54
iter:   2 06:38:52  -118.860876  -2.12  -2.29
iter:   3 06:39:22  -112.175420  -2.53  -1.85
iter:   4 06:39:51  -111.762072  -3.20  -2.41
iter:   5 06:40:23  -111.690609  -3.90  -2.81
iter:   6 06:41:05  -111.695562c -4.68  -3.17
iter:   7 06:41:41  -111.686943c -5.07  -3.17
iter:   8 06:42:17  -111.683491c -4.78  -3.34
iter:   9 06:43:00  -111.683391c -5.27  -3.60
iter:  10 06:43:47  -111.682561c -5.72  -3.71
iter:  11 06:44:24  -111.683076c -5.96  -3.69
iter:  12 06:45:01  -111.682472c -5.85  -3.86
iter:  13 06:45:38  -111.683563c -6.03  -3.96
iter:  14 06:46:15  -111.682804c -6.71  -3.89
iter:  15 06:46:53  -111.682813c -6.69  -4.18c
iter:  16 06:47:30  -111.682552c -6.59  -4.28c
iter:  17 06:48:07  -111.682670c -7.08  -4.52c
iter:  18 06:48:44  -111.682588c -7.47c -4.60c

Converged after 18 iterations.

Dipole moment: (1.939925, -0.397958, 0.010391) |e|*Ang

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

Kinetic:       -190.648273
Potential:      +25.818052
External:        +0.000000
XC:             +57.018491
Entropy (-ST):   -2.102242
Local:           -2.819736
--------------------------
Free energy:   -112.733709
Extrapolated:  -111.682588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38412    1.35163
  0   291     -0.37649    1.31774
  0   292     -0.36527    1.26645
  0   293     -0.31498    1.02158

  1   290     -0.36728    1.27575
  1   291     -0.34343    1.16238
  1   292     -0.31669    1.03015
  1   293     -0.29680    0.93081


Fermi level: -0.31066

No gap

Forces in eV/Ang:
  0 Pd    0.02674   -0.02799   -0.04871
  1 Pd    0.03356   -0.00712   -0.02273
  2 Pd   -0.00109   -0.00240   -0.02060
  3 Pd   -0.01027    0.00353   -0.00879
  4 Pd    0.00188   -0.01225   -0.01545
  5 Pd    0.01016   -0.01414   -0.00241
  6 Au   -0.00275    0.00455    0.04415
  7 Pd    0.00016    0.00340    0.00800
  8 Pd   -0.03331    0.02789    0.01001
  9 Pd   -0.02185    0.01213    0.03687
 10 Pd   -0.01750    0.01098   -0.00957
 11 Pd   -0.00309    0.02508   -0.02380
 12 Pd    0.00267   -0.00541    0.05532
 13 Pd    0.00014    0.00143    0.01260
 14 Au    0.02997    0.00905    0.01217
 15 Pd   -0.00958   -0.01399    0.01422
 16 Pd    0.01615    0.00303   -0.01288
 17 Pd    0.00514    0.01144   -0.00861
 18 Pd   -0.01861    0.01603    0.03126
 19 Pd    0.01248    0.00176    0.00924
 20 Pd   -0.01065   -0.01469    0.01080
 21 Pd    0.01362    0.00961   -0.00512
 22 Pd    0.01109   -0.02053   -0.04578
 23 Au    0.02678    0.01190   -0.03270
 24 Pd   -0.00300   -0.00076   -0.01882
 25 Pd    0.00346    0.00384    0.01192
 26 Pd    0.00755    0.00428   -0.03092
 27 Pd    0.00525    0.00845   -0.00420
 28 Pd   -0.02046    0.00940    0.03529
 29 Pd   -0.01737    0.02106   -0.02948
 30 Pd   -0.02078   -0.01659   -0.01039
 31 Au   -0.02195   -0.02407    0.03767
 32 Au    0.03103   -0.03742    0.01803
 33 Au    0.05062   -0.03416   -0.03872
 34 Au   -0.02701    0.00471   -0.00810
 35 Au   -0.03315    0.01913    0.02048
 36 Pd   -0.01355    0.00104   -0.02603
 37 Pd    0.02616    0.00713    0.00742
 38 Pd   -0.02673    0.00116    0.06117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378570    0.016011   10.206264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111085    2.154319   10.142396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580162    4.052723   10.847496    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824140    1.848819   10.865415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221361    3.642534   11.573877    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475566    1.471173   11.597273    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947431    3.296969   12.507591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133765    1.099680   12.563248    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732731    2.923766   13.298785    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901139    0.724673   13.317052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371970    2.579037   14.130665    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599632    0.375202   14.096766    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.026976    2.188270   14.994816    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.237872    0.016318   14.937773    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795423    1.840403   15.816224    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603734    4.019332   15.803355    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530702    1.484847   16.599725    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312038    3.621180   16.602216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230835    1.136501   17.527008    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995449    3.280928   17.588468    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918380    0.737032   18.343216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713094    2.900333   18.294217    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561628    0.384390   19.076873    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385254    2.599778   19.161854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887517    4.389894   10.080824    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695193    6.587078   10.079191    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360757    6.246674   10.847198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.994347    5.827981   11.615735    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753177    5.510027   12.493192    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487166    5.118554   13.289379    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.141134    4.760849   14.095309    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627206    6.594019   15.000452    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862428    4.378896   14.985762    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.396983    6.211083   15.794360    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.117622    5.859192   16.611090    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808651    5.496376   17.718959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504936    5.113265   18.277676    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127940    4.788110   19.008753    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.862298    6.982693   19.043921    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:49:40  -112.006149  -2.64
iter:   2 06:50:16  -114.464030  -2.54  -2.45
iter:   3 06:50:53  -111.940836  -2.84  -2.06
iter:   4 06:51:30  -111.721463  -3.61  -2.53
iter:   5 06:52:07  -111.695056c -4.28  -3.02
iter:   6 06:52:54  -111.694544c -4.92  -3.30
iter:   7 06:53:27  -111.692038c -5.04  -3.39
iter:   8 06:53:56  -111.691113c -4.97  -3.52
iter:   9 06:54:27  -111.691625c -5.65  -3.71
iter:  10 06:54:57  -111.690427c -5.80  -3.82
iter:  11 06:55:26  -111.691209c -5.72  -3.73
iter:  12 06:55:55  -111.690908c -6.18  -4.07c
iter:  13 06:56:24  -111.691226c -6.63  -4.18c
iter:  14 06:56:57  -111.691031c -6.76  -4.10c
iter:  15 06:57:30  -111.690852c -6.60  -4.30c
iter:  16 06:57:59  -111.690790c -7.03  -4.48c
iter:  17 06:58:29  -111.690848c -7.45c -4.53c

Converged after 17 iterations.

Dipole moment: (2.324117, -0.238781, -0.006086) |e|*Ang

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

Kinetic:       -191.862871
Potential:      +26.807588
External:        +0.000000
XC:             +57.236465
Entropy (-ST):   -2.096827
Local:           -2.823616
--------------------------
Free energy:   -112.739262
Extrapolated:  -111.690848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38774    1.35029
  0   291     -0.37940    1.31316
  0   292     -0.36738    1.25800
  0   293     -0.31919    1.02302

  1   290     -0.37127    1.27604
  1   291     -0.34790    1.16503
  1   292     -0.31922    1.02315
  1   293     -0.30049    0.92963


Fermi level: -0.31459

No gap

Forces in eV/Ang:
  0 Pd    0.00076   -0.01125   -0.02576
  1 Pd    0.00572    0.01195   -0.00229
  2 Pd    0.00568   -0.01090    0.01761
  3 Pd    0.00427   -0.00473    0.02394
  4 Pd    0.00778    0.00864    0.01813
  5 Pd    0.00319   -0.00198    0.01603
  6 Au   -0.02237   -0.00713   -0.01313
  7 Pd   -0.00679    0.00211   -0.03696
  8 Pd    0.00627    0.00425   -0.00560
  9 Pd   -0.00680    0.00374    0.01544
 10 Pd    0.00497   -0.00083    0.00157
 11 Pd    0.01166   -0.00444   -0.01634
 12 Pd   -0.01225   -0.02187    0.01333
 13 Pd   -0.00067    0.01073    0.00138
 14 Au    0.01895   -0.01950    0.01064
 15 Pd    0.02240   -0.00975   -0.01207
 16 Pd    0.00175   -0.00075   -0.02150
 17 Pd   -0.00479    0.01782    0.01645
 18 Pd   -0.01557    0.00894    0.02269
 19 Pd   -0.01636   -0.02122   -0.00484
 20 Pd    0.00053    0.00947   -0.01319
 21 Pd   -0.01043    0.01610    0.00528
 22 Pd    0.00510   -0.00143   -0.02832
 23 Au    0.02303    0.00336   -0.02699
 24 Pd   -0.00530    0.00653    0.01645
 25 Pd   -0.01778   -0.00492    0.02561
 26 Pd    0.00854   -0.00392    0.00616
 27 Pd    0.02868    0.02793    0.00588
 28 Pd   -0.00503    0.00533   -0.00335
 29 Pd    0.00078   -0.00674   -0.02457
 30 Pd    0.00954   -0.00322   -0.00963
 31 Au    0.00115    0.00984    0.01050
 32 Au   -0.02088   -0.01024    0.00481
 33 Au    0.00253   -0.01754   -0.03489
 34 Au   -0.00891    0.00756    0.03249
 35 Au   -0.02423    0.01255    0.00792
 36 Pd   -0.01399    0.00734   -0.01999
 37 Pd    0.02101   -0.01628    0.01240
 38 Pd    0.01122   -0.00303    0.03259

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.274    13.273   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.330    65.330   1.3% ||
Hamiltonian:                                11.740     0.064   0.0% |
 Atomic:                                     3.438     2.488   0.0% |
  XC Correction:                             0.950     0.950   0.0% |
 Calculate atomic Hamiltonians:              4.538     4.538   0.1% |
 Communicate:                                0.241     0.241   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 3.427     3.427   0.1% |
LCAO initialization:                        56.259     0.517   0.0% |
 LCAO eigensolver:                           5.825     0.001   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.365     0.365   0.0% |
  Potential matrix:                          5.312     5.312   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              48.520    48.520   1.0% |
 Set positions (LCAO WFS):                   1.398     0.318   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.670     0.670   0.0% |
  ST tci:                                    0.283     0.283   0.0% |
  mktci:                                     0.125     0.125   0.0% |
PWDescriptor:                                0.549     0.549   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4822.973   228.121   4.6% |-|
 Davidson:                                3988.851   845.770  16.9% |------|
  Apply H:                                 390.965   382.622   7.7% |--|
   HMM T:                                    8.344     8.344   0.2% |
  Subspace diag:                           685.672     0.031   0.0% |
   calc_h_matrix:                          491.355   110.662   2.2% ||
    Apply H:                               380.692   372.034   7.4% |--|
     HMM T:                                  8.659     8.659   0.2% |
   diagonalize:                             18.073    18.073   0.4% |
   rotate_psi:                             176.213   176.213   3.5% ||
  calc. matrices:                         1467.207   706.875  14.1% |-----|
   Apply H:                                760.332   743.867  14.9% |-----|
    HMM T:                                  16.466    16.466   0.3% |
  diagonalize:                             264.950   264.950   5.3% |-|
  rotate_psi:                              334.287   334.287   6.7% |--|
 Density:                                  352.449     0.006   0.0% |
  Atomic density matrices:                   4.053     4.053   0.1% |
  Mix:                                     132.242   132.242   2.6% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          216.051   216.045   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              239.200     1.409   0.0% |
  Atomic:                                   55.185    35.644   0.7% |
   XC Correction:                           19.541    19.541   0.4% |
  Calculate atomic Hamiltonians:           103.082   103.082   2.1% ||
  Communicate:                               2.262     2.262   0.0% |
  Poisson:                                   0.789     0.789   0.0% |
  XC 3D grid:                               76.472    76.472   1.5% ||
 Orthonormalize:                            14.353     0.002   0.0% |
  calc_s_matrix:                             2.312     2.312   0.0% |
  inverse-cholesky:                          0.216     0.216   0.0% |
  projections:                               8.050     8.050   0.2% |
  rotate_psi_s:                              3.772     3.772   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.444    27.444   0.5% |
-------------------------------------------------------------------
Total:                                              4997.595 100.0%

Memory usage: 927.64 MiB
Date: Mon Mar 27 06:58:38 2023
