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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 07:05:18 2023
Arch:   x86_64
Pid:    92797
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: 175.56 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              
                          Au                   
                   Pd                          
             Au     Pd      Pd     Au          
              Au      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 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 07:07:16  -146.161657
iter:   2 07:07:51  -141.857382  -1.26  -1.20
iter:   3 07:08:22  -141.508722  -1.62  -1.24
iter:   4 07:08:52  -134.606048  -1.47  -1.24
iter:   5 07:09:22  -127.710236  -0.80  -1.29
iter:   6 07:09:52  -122.514688  -1.09  -1.51
iter:   7 07:10:23  -116.375292  -1.84  -1.76
iter:   8 07:10:54  -114.236489  -2.10  -1.82
iter:   9 07:11:25  -113.660833  -2.14  -1.90
iter:  10 07:11:54  -113.431393  -2.44  -1.99
iter:  11 07:12:26  -112.873632  -2.80  -2.05
iter:  12 07:12:58  -112.743393  -3.20  -2.14
iter:  13 07:13:30  -112.611843c -3.00  -2.19
iter:  14 07:14:02  -112.523660c -3.26  -2.30
iter:  15 07:14:34  -112.519057c -3.34  -2.39
iter:  16 07:15:06  -112.569613c -3.58  -2.57
iter:  17 07:15:38  -112.490172c -3.79  -2.49
iter:  18 07:16:17  -112.410122c -3.66  -2.63
iter:  19 07:16:56  -112.404315c -3.77  -2.97
iter:  20 07:17:37  -112.405043c -4.45  -3.11
iter:  21 07:18:17  -112.403622c -4.98  -3.15
iter:  22 07:18:56  -112.403000c -4.79  -3.25
iter:  23 07:19:36  -112.401087c -4.93  -3.21
iter:  24 07:20:16  -112.399550c -5.65  -3.49
iter:  25 07:20:56  -112.400677c -5.76  -3.63
iter:  26 07:21:36  -112.399618c -5.74  -3.63
iter:  27 07:22:16  -112.399782c -6.18  -3.83
iter:  28 07:22:57  -112.399778c -6.19  -3.93
iter:  29 07:23:37  -112.399538c -6.59  -4.05c
iter:  30 07:24:16  -112.400141c -6.73  -4.11c
iter:  31 07:24:56  -112.399409c -6.81  -4.00c
iter:  32 07:25:36  -112.399483c -7.07  -4.26c
iter:  33 07:26:16  -112.399563c -7.38  -4.41c
iter:  34 07:26:56  -112.399514c -7.11  -4.51c
iter:  35 07:27:33  -112.399556c -7.64c -4.60c

Converged after 35 iterations.

Dipole moment: (0.985280, -0.261596, 0.012887) |e|*Ang

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

Kinetic:       -188.215377
Potential:      +22.074788
External:        +0.000000
XC:             +57.621606
Entropy (-ST):   -2.182555
Local:           -2.789296
--------------------------
Free energy:   -113.490834
Extrapolated:  -112.399556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38592    1.43234
  0   291     -0.37019    1.36629
  0   292     -0.34307    1.24353
  0   293     -0.28996    0.98300

  1   290     -0.34684    1.26117
  1   291     -0.32746    1.16883
  1   292     -0.31119    1.08888
  1   293     -0.28097    0.93812


Fermi level: -0.29336

No gap

Forces in eV/Ang:
  0 Pd    0.20858    0.17464    0.57344
  1 Pd    0.00988   -0.11233    0.43679
  2 Pd    0.18498    0.04908    0.14672
  3 Pd    0.05386   -0.07628    0.16809
  4 Pd   -0.12903   -0.08573   -0.33045
  5 Pd   -0.03844   -0.00203   -0.18230
  6 Pd   -0.05752   -0.13499   -0.02188
  7 Pd   -0.07080    0.01605   -0.09060
  8 Pd    0.10261    0.03206   -0.09886
  9 Pd   -0.01974   -0.07754   -0.12497
 10 Pd   -0.06492   -0.12238    0.03877
 11 Pd    0.04103    0.06539   -0.11684
 12 Pd   -0.19550   -0.25745   -0.21122
 13 Pd    0.11220    0.16146   -0.05142
 14 Au    0.00917   -0.24110   -0.40894
 15 Pd    0.28256    0.15460   -0.32142
 16 Pd    0.37929    0.00075   -0.28219
 17 Pd   -0.15576   -0.19797   -0.04452
 18 Pd    0.01721    0.08565    0.13975
 19 Au   -0.31818   -0.14488    0.61150
 20 Pd   -0.13833   -0.20528    0.11801
 21 Au    0.18370    0.10891    0.68277
 22 Au   -0.09274    0.16631    0.42430
 23 Pd    0.14490   -0.03365   -0.16129
 24 Au   -0.09168   -0.07673   -0.26515
 25 Pd    0.04018    0.10295    0.11558
 26 Pd   -0.07338    0.05860    0.04146
 27 Pd   -0.16597    0.10505   -0.28246
 28 Pd    0.08221    0.09093    0.18301
 29 Pd   -0.13957   -0.03503   -0.07597
 30 Au    0.00518    0.05129    0.00582
 31 Pd   -0.07496   -0.08952   -0.20541
 32 Pd    0.06995    0.13427   -0.45987
 33 Pd   -0.11427   -0.18484   -0.11454
 34 Pd    0.13834    0.19047   -0.14921
 35 Au    0.15912    0.40019    0.55710
 36 Pd   -0.01529   -0.03771   -0.04009
 37 Au   -0.14027   -0.06240    0.15631
 38 Pd   -0.12768    0.03064   -0.35093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300505    0.017464   10.126357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075468    2.186979   10.112693    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605897    4.034962   10.902911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797953    1.824215   10.905048    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266744    3.655113   11.674419    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480971    1.465271   11.689234    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966144    3.283818   12.524501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169984    1.100711   12.517629    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700244    2.934154   13.336028    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893176    0.724983   13.333417    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375740    2.552342   14.169016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591502    0.372908   14.153456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054930    2.172466   14.963242    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290867    0.016146   14.979222    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793484    1.807733   15.762695    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615656    4.045514   15.771447    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522744    1.465549   16.594596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264072    3.643889   16.618362    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178785    1.107670   17.456015    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.940078    3.282829   17.503190    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881318    0.712209   18.273065    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.708353    2.941840   18.329542    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578125    0.383000   19.122919    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396722    2.561215   19.064361    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860143    4.388750   10.042499    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668162    6.604930   10.080572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374893    6.234126   10.892385    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057883    5.872403   11.679218    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774949    5.504622   12.544990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470858    5.125658   13.338317    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177582    4.767921   14.165721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656648    6.585683   14.963823    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876307    4.409850   14.938377    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370804    6.209782   15.792135    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088313    5.880944   16.607893    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782640    5.535548   17.497750    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483286    5.125389   18.257255    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.163036    4.756552   19.096121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.959127    6.964067   19.045397    ( 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 07:28:43  -126.517238  -1.38
iter:   2 07:29:23  -185.609969  -0.84  -1.65
iter:   3 07:30:00  -120.751949  -1.58  -1.29
iter:   4 07:30:40  -113.598291  -2.00  -1.86
iter:   5 07:31:19  -112.841123  -2.54  -2.24
iter:   6 07:31:58  -112.736943  -3.13  -2.47
iter:   7 07:32:38  -112.698252c -3.51  -2.62
iter:   8 07:33:16  -112.681549c -3.42  -2.73
iter:   9 07:33:55  -112.660548c -3.94  -2.84
iter:  10 07:34:34  -112.656078c -4.68  -3.01
iter:  11 07:35:13  -112.675070c -4.70  -3.06
iter:  12 07:35:51  -112.652428c -4.81  -2.95
iter:  13 07:36:29  -112.652138c -4.66  -3.21
iter:  14 07:37:08  -112.652251c -5.14  -3.33
iter:  15 07:37:47  -112.652642c -5.17  -3.43
iter:  16 07:38:26  -112.651734c -5.45  -3.52
iter:  17 07:39:04  -112.656266c -5.10  -3.65
iter:  18 07:39:44  -112.651865c -5.84  -3.53
iter:  19 07:40:23  -112.652227c -6.33  -3.83
iter:  20 07:41:00  -112.652230c -6.27  -4.01c
iter:  21 07:41:39  -112.652120c -6.42  -4.10c
iter:  22 07:42:20  -112.652000c -6.84  -4.22c
iter:  23 07:42:59  -112.652173c -7.03  -4.30c
iter:  24 07:43:36  -112.651685c -6.87  -4.29c
iter:  25 07:44:08  -112.652065c -7.13  -4.24c
iter:  26 07:44:41  -112.652024c -7.42c -4.54c

Converged after 26 iterations.

Dipole moment: (0.302890, -2.070527, 0.220156) |e|*Ang

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

Kinetic:       -196.581127
Potential:      +29.352485
External:        +0.000000
XC:             +58.453694
Entropy (-ST):   -2.182572
Local:           -2.785790
--------------------------
Free energy:   -113.743311
Extrapolated:  -112.652024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39355    1.41780
  0   291     -0.38243    1.37087
  0   292     -0.35390    1.24191
  0   293     -0.30536    1.00410

  1   290     -0.35838    1.26289
  1   291     -0.33786    1.16508
  1   292     -0.32277    1.09090
  1   293     -0.29193    0.93702


Fermi level: -0.30454

No gap

Forces in eV/Ang:
  0 Pd    0.15308    0.11053    0.30080
  1 Pd    0.05559   -0.03561    0.22807
  2 Pd   -0.00446    0.05139    0.02150
  3 Pd    0.06346    0.02961    0.06508
  4 Pd   -0.05433   -0.00042   -0.13373
  5 Pd   -0.05392    0.03294   -0.13064
  6 Pd   -0.03821    0.04162   -0.04048
  7 Pd   -0.08913    0.01055    0.08428
  8 Pd    0.04141   -0.00752   -0.09853
  9 Pd   -0.01618   -0.03028   -0.09984
 10 Pd    0.01293    0.00967   -0.17564
 11 Pd    0.05980   -0.05143   -0.11240
 12 Pd    0.00149    0.00050   -0.00903
 13 Pd    0.01670   -0.00358   -0.11686
 14 Au   -0.01769    0.16635    0.18606
 15 Pd   -0.12425   -0.03588    0.03618
 16 Pd   -0.08712   -0.03152   -0.00909
 17 Pd    0.06981    0.01395   -0.04493
 18 Pd    0.10318    0.01691    0.01336
 19 Au    0.17846   -0.00855    0.13642
 20 Pd    0.10851    0.03338   -0.04274
 21 Au   -0.06927    0.02568    0.07316
 22 Au   -0.10548    0.04108    0.11910
 23 Pd    0.08864   -0.03021   -0.08112
 24 Au    0.02147   -0.05809   -0.04507
 25 Pd    0.03577   -0.05399    0.08949
 26 Pd   -0.03265    0.01135    0.00949
 27 Pd   -0.09630   -0.06790   -0.07987
 28 Pd   -0.08542    0.00269   -0.13948
 29 Pd    0.07435   -0.01217   -0.10215
 30 Au   -0.01657   -0.01029   -0.10754
 31 Pd   -0.06006   -0.02778    0.05112
 32 Pd    0.01248   -0.07232    0.10898
 33 Pd    0.04760    0.04219    0.03921
 34 Pd    0.04149   -0.04334   -0.02284
 35 Au    0.01526   -0.16411    0.17854
 36 Pd    0.06695   -0.01222   -0.03504
 37 Au   -0.14858    0.08303    0.03879
 38 Pd   -0.16776    0.02595   -0.16763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321897    0.033415   10.171834    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081850    2.180659   10.147216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609295    4.041703   10.908386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806135    1.825898   10.915814    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257995    3.653263   11.652612    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474174    1.468886   11.670888    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960690    3.285600   12.519544    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158595    1.102220   12.525083    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707003    2.933993   13.323004    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890964    0.719988   13.319699    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375809    2.550841   14.150324    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599008    0.368572   14.138513    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050981    2.167104   14.957794    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295083    0.019147   14.965161    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791713    1.821135   15.774754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607802    4.044782   15.768701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521050    1.462065   16.587648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268547    3.641272   16.612435    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190607    1.111351   17.460440    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953202    3.278831   17.531210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890458    0.711596   18.270802    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.704525    2.946983   18.352036    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564458    0.391062   19.145076    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.409616    2.557152   19.051957    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860599    4.380683   10.031914    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672980    6.601100   10.092944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369722    6.236619   10.894311    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043694    5.867072   11.664404    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767192    5.506834   12.533350    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476179    5.123569   13.325373    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.175851    4.767858   14.153900    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648400    6.580714   14.965178    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879165    4.404643   14.940802    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373686    6.210578   15.794079    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095832    5.880140   16.602216    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787684    5.525743   17.529303    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490400    5.123239   18.252519    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.143582    4.764460   19.103718    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937808    6.967593   19.019393    ( 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 07:45:29  -117.284756  -1.99
iter:   2 07:46:00  -146.207439  -1.30  -1.88
iter:   3 07:46:33  -115.991314  -1.92  -1.49
iter:   4 07:47:05  -112.972867  -2.42  -2.06
iter:   5 07:47:37  -112.777384  -3.14  -2.59
iter:   6 07:48:09  -112.747198c -3.68  -2.80
iter:   7 07:48:40  -112.749166c -4.34  -2.95
iter:   8 07:49:13  -112.753276c -4.07  -2.94
iter:   9 07:49:45  -112.732051c -4.46  -2.91
iter:  10 07:50:16  -112.726310c -4.91  -3.19
iter:  11 07:50:49  -112.726077c -5.27  -3.40
iter:  12 07:51:21  -112.725089c -5.32  -3.47
iter:  13 07:51:54  -112.725092c -5.72  -3.45
iter:  14 07:52:26  -112.724991c -5.48  -3.62
iter:  15 07:52:58  -112.726269c -5.70  -3.43
iter:  16 07:53:30  -112.724732c -5.87  -3.74
iter:  17 07:54:01  -112.724509c -5.93  -3.66
iter:  18 07:54:33  -112.724622c -6.23  -3.86
iter:  19 07:55:05  -112.724871c -6.49  -4.02c
iter:  20 07:55:37  -112.724783c -7.08  -4.26c
iter:  21 07:56:09  -112.724929c -7.01  -4.22c
iter:  22 07:56:42  -112.724908c -7.37  -4.39c
iter:  23 07:57:14  -112.725110c -7.27  -4.41c
iter:  24 07:57:45  -112.724930c -7.30  -4.62c
iter:  25 07:58:18  -112.725011c -7.79c -4.79c

Converged after 25 iterations.

Dipole moment: (0.243491, -3.011179, 0.328343) |e|*Ang

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

Kinetic:       -196.726706
Potential:      +29.382882
External:        +0.000000
XC:             +58.473763
Entropy (-ST):   -2.176399
Local:           -2.766750
--------------------------
Free energy:   -113.813211
Extrapolated:  -112.725011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40570    1.43029
  0   291     -0.39025    1.36532
  0   292     -0.36185    1.23642
  0   293     -0.31872    1.02533

  1   290     -0.36898    1.26980
  1   291     -0.34757    1.16800
  1   292     -0.33168    1.08991
  1   293     -0.30076    0.93560


Fermi level: -0.31365

No gap

Forces in eV/Ang:
  0 Pd    0.09058    0.03725    0.08076
  1 Pd    0.07421   -0.01147    0.07572
  2 Pd   -0.04810    0.02612   -0.07029
  3 Pd    0.03732    0.03281   -0.02101
  4 Pd   -0.01545    0.00671   -0.08719
  5 Pd   -0.03198    0.02094   -0.09787
  6 Pd    0.00637    0.06470    0.04119
  7 Pd   -0.03400    0.03143    0.15967
  8 Pd   -0.02727   -0.01224    0.02759
  9 Pd    0.00279    0.03902    0.09418
 10 Pd   -0.01668    0.04998   -0.08038
 11 Pd   -0.03272    0.02336   -0.01134
 12 Pd    0.05792    0.05199    0.03860
 13 Pd   -0.02930   -0.05558   -0.02731
 14 Au   -0.00352    0.02392    0.02917
 15 Pd   -0.04594   -0.03365    0.03215
 16 Pd   -0.07121   -0.02041    0.01125
 17 Pd    0.09319    0.01995   -0.07318
 18 Pd    0.09324   -0.03725   -0.05081
 19 Au    0.03476    0.06715    0.08447
 20 Pd    0.05262   -0.01583   -0.02026
 21 Au    0.02925   -0.00919    0.05967
 22 Au   -0.07281    0.04687    0.03040
 23 Pd    0.00451   -0.01975   -0.06348
 24 Au    0.03351   -0.04222   -0.01814
 25 Pd    0.04163   -0.06512    0.01828
 26 Pd    0.00614   -0.00074   -0.05787
 27 Pd   -0.06072   -0.10133   -0.03342
 28 Pd   -0.08339   -0.03810   -0.06129
 29 Pd    0.02469    0.02797    0.01463
 30 Au    0.00988   -0.01688   -0.04977
 31 Pd    0.00983   -0.00991    0.04319
 32 Pd   -0.03306   -0.04251    0.08119
 33 Pd    0.04194    0.04657   -0.01679
 34 Pd    0.00878   -0.06390   -0.03129
 35 Au    0.00824   -0.06933    0.06754
 36 Pd    0.01519   -0.02099   -0.02851
 37 Au   -0.05833    0.05130   -0.01655
 38 Pd   -0.10887    0.01457   -0.06698

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346882    0.047559   10.209121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096016    2.175040   10.177785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605387    4.048994   10.901359    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815791    1.830731   10.918784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250606    3.652539   11.626501    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466078    1.473530   11.646273    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958857    3.294722   12.523767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148002    1.107900   12.551751    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706638    2.932416   13.321029    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890297    0.723177   13.327511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372441    2.556546   14.131008    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597330    0.371329   14.129506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056076    2.169967   14.959104    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293530    0.013630   14.954810    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790589    1.827118   15.778977    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601052    4.041148   15.768706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513942    1.457538   16.583244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282900    3.640938   16.598183    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209943    1.108026   17.455954    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959822    3.285966   17.562756    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900515    0.706376   18.268210    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.709845    2.948885   18.378441    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546663    0.403538   19.163623    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.417106    2.552083   19.035268    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864875    4.370029   10.021725    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681832    6.590725   10.102016    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367770    6.238191   10.886550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026684    5.850497   11.649977    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752189    5.502871   12.521516    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480385    5.126687   13.321690    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.176781    4.765830   14.141622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645808    6.576143   14.969919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875982    4.397639   14.948764    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379941    6.215879   15.790815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101818    5.872202   16.593306    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792877    5.516031   17.558916    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495344    5.118671   18.245744    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.125212    4.774765   19.106007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910992    6.971609   18.994549    ( 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 07:59:06  -114.032135  -2.09
iter:   2 07:59:38  -126.360174  -1.82  -2.16
iter:   3 08:00:10  -113.604878  -2.33  -1.69
iter:   4 08:00:43  -112.806394  -2.93  -2.31
iter:   5 08:01:14  -112.788777  -3.60  -2.88
iter:   6 08:01:46  -112.779447c -4.33  -2.95
iter:   7 08:02:19  -112.772863c -4.44  -3.06
iter:   8 08:02:52  -112.770724c -4.57  -3.22
iter:   9 08:03:23  -112.768420c -4.92  -3.39
iter:  10 08:03:55  -112.771061c -5.25  -3.45
iter:  11 08:04:27  -112.767952c -5.38  -3.53
iter:  12 08:04:59  -112.768242c -5.41  -3.54
iter:  13 08:05:31  -112.768328c -5.86  -3.69
iter:  14 08:06:03  -112.768236c -6.05  -3.85
iter:  15 08:06:36  -112.768245c -6.12  -3.95
iter:  16 08:07:08  -112.768010c -6.37  -4.14c
iter:  17 08:07:39  -112.768327c -6.81  -4.18c
iter:  18 08:08:11  -112.767965c -6.96  -4.17c
iter:  19 08:08:43  -112.768181c -7.01  -4.22c
iter:  20 08:09:16  -112.768114c -7.03  -4.31c
iter:  21 08:09:48  -112.768116c -7.35  -4.40c
iter:  22 08:10:20  -112.768088c -7.41c -4.52c

Converged after 22 iterations.

Dipole moment: (-0.095538, -3.604687, 0.398014) |e|*Ang

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

Kinetic:       -197.141469
Potential:      +29.663033
External:        +0.000000
XC:             +58.542786
Entropy (-ST):   -2.163726
Local:           -2.750576
--------------------------
Free energy:   -113.849951
Extrapolated:  -112.768088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41830    1.43875
  0   291     -0.39966    1.36053
  0   292     -0.37031    1.22676
  0   293     -0.33522    1.05521

  1   290     -0.38113    1.27738
  1   291     -0.35951    1.17494
  1   292     -0.34309    1.09437
  1   293     -0.31281    0.94332


Fermi level: -0.32416

No gap

Forces in eV/Ang:
  0 Pd    0.03978   -0.02328   -0.05956
  1 Pd    0.06193   -0.02150   -0.01796
  2 Pd   -0.03155   -0.00512   -0.04865
  3 Pd   -0.01771   -0.00576   -0.02604
  4 Pd   -0.01125   -0.00675   -0.02914
  5 Pd    0.01224   -0.00315   -0.01825
  6 Pd    0.03879    0.01027    0.04658
  7 Pd    0.03031    0.01699    0.08330
  8 Pd   -0.02771    0.03600    0.04610
  9 Pd   -0.01653    0.01347    0.05772
 10 Pd   -0.03485    0.03631    0.03199
 11 Pd   -0.01349    0.03067    0.00039
 12 Pd    0.03018    0.03408    0.08777
 13 Pd   -0.04446   -0.01948    0.05410
 14 Au   -0.00755   -0.00904    0.06050
 15 Pd    0.02479   -0.01352    0.03762
 16 Pd    0.01734    0.00822    0.01401
 17 Pd    0.02805   -0.00789   -0.03889
 18 Pd    0.01886   -0.04687   -0.06846
 19 Au    0.00199    0.02413    0.04227
 20 Pd   -0.01331   -0.00790   -0.02327
 21 Au    0.00975   -0.00492   -0.00604
 22 Au   -0.02071   -0.01764   -0.02108
 23 Pd    0.00029   -0.00152   -0.06342
 24 Au    0.01284   -0.00407   -0.01998
 25 Pd    0.03017    0.00448    0.01240
 26 Pd    0.00483    0.01184   -0.04838
 27 Pd   -0.01416   -0.02943   -0.01656
 28 Pd   -0.00954   -0.02046    0.03139
 29 Pd   -0.04201    0.02564    0.01893
 30 Au   -0.02672    0.00895   -0.01697
 31 Pd    0.01289   -0.03701    0.01786
 32 Pd   -0.00111    0.01193    0.06975
 33 Pd    0.02902   -0.00143   -0.01618
 34 Pd   -0.01561   -0.00977   -0.01398
 35 Au   -0.01134    0.01261   -0.02052
 36 Pd    0.00284   -0.01690   -0.04492
 37 Au   -0.01060    0.02664   -0.03435
 38 Pd   -0.02712    0.00204   -0.00466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357889    0.048771   10.212978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106261    2.170859   10.184310    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601496    4.050255   10.895208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816057    1.830917   10.917429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247103    3.651378   11.616528    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465551    1.474256   11.638278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962576    3.297447   12.529361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148722    1.110943   12.566462    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704103    2.936499   13.324680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887945    0.724630   13.333873    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367765    2.561512   14.129821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596386    0.374899   14.126422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059904    2.173755   14.969115    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288510    0.010903   14.958102    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789310    1.828451   15.788197    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602181    4.038953   15.772807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514894    1.457453   16.583381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288832    3.639575   16.590737    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216421    1.102389   17.447663    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962517    3.289368   17.575910    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901433    0.704550   18.264801    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.711365    2.949217   18.384408    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.539943    0.404232   19.166547    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.419813    2.550672   19.023715    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867062    4.367013   10.016514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687320    6.589335   10.106334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367426    6.240155   10.879870    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020781    5.843963   11.644051    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747970    5.500136   12.522222    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476554    5.129952   13.321849    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.173500    4.766619   14.136391    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645965    6.570420   14.972855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875753    4.397469   14.958455    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384643    6.216518   15.788609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101750    5.869839   16.589621    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792914    5.515066   17.564669    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497251    5.115716   18.238796    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.118911    4.780384   19.103172    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.901272    6.972866   18.987184    ( 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 08:11:09  -112.909562  -2.80
iter:   2 08:11:41  -115.007736  -2.72  -2.60
iter:   3 08:12:13  -112.809965  -3.13  -2.06
iter:   4 08:12:45  -112.784529  -3.93  -3.04
iter:   5 08:13:18  -112.782878c -4.81  -3.21
iter:   6 08:13:50  -112.781615c -5.03  -3.36
iter:   7 08:14:22  -112.781078c -5.09  -3.49
iter:   8 08:14:54  -112.782451c -5.39  -3.68
iter:   9 08:15:27  -112.780936c -5.83  -3.74
iter:  10 08:15:58  -112.781389c -5.91  -3.82
iter:  11 08:16:29  -112.781346c -6.08  -3.98
iter:  12 08:17:02  -112.781091c -6.34  -4.10c
iter:  13 08:17:34  -112.780878c -6.55  -4.29c
iter:  14 08:18:07  -112.780908c -6.85  -4.46c
iter:  15 08:18:38  -112.780818c -7.18  -4.50c
iter:  16 08:19:10  -112.781026c -7.25  -4.60c
iter:  17 08:19:42  -112.780824c -7.60c -4.62c

Converged after 17 iterations.

Dipole moment: (-0.348476, -3.637830, 0.404737) |e|*Ang

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

Kinetic:       -196.804577
Potential:      +29.332234
External:        +0.000000
XC:             +58.516125
Entropy (-ST):   -2.158656
Local:           -2.745278
--------------------------
Free energy:   -113.860152
Extrapolated:  -112.780824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42098    1.43864
  0   291     -0.40211    1.35943
  0   292     -0.37172    1.22060
  0   293     -0.33907    1.06092

  1   290     -0.38425    1.27930
  1   291     -0.36201    1.17392
  1   292     -0.34611    1.09594
  1   293     -0.31610    0.94623


Fermi level: -0.32687

No gap

Forces in eV/Ang:
  0 Pd    0.02757   -0.01453   -0.02903
  1 Pd    0.03295   -0.01362   -0.00263
  2 Pd   -0.01578   -0.01305   -0.01371
  3 Pd   -0.00149   -0.00230    0.00527
  4 Pd   -0.00143   -0.01376   -0.00284
  5 Pd    0.02139   -0.00208    0.00707
  6 Pd    0.01508    0.00079    0.02987
  7 Pd    0.01292    0.00871    0.02075
  8 Pd   -0.02047    0.01266    0.02128
  9 Pd    0.00169    0.01518    0.03838
 10 Pd   -0.00951    0.01429    0.01047
 11 Pd   -0.01975    0.02619   -0.01288
 12 Pd    0.01184    0.01670    0.04134
 13 Pd   -0.02014   -0.00529    0.01364
 14 Au    0.00756   -0.01901    0.02197
 15 Pd    0.02543   -0.00667    0.02454
 16 Pd    0.01244    0.00506    0.01071
 17 Pd    0.02027   -0.00170   -0.01087
 18 Pd   -0.00389   -0.02438   -0.02957
 19 Au   -0.02281    0.00707    0.04070
 20 Pd   -0.01655   -0.01192    0.00218
 21 Au    0.00603   -0.00486   -0.00308
 22 Au   -0.01478   -0.00553   -0.03198
 23 Pd    0.00049   -0.00246   -0.04526
 24 Au    0.00580    0.00837    0.00106
 25 Pd    0.01048    0.00736    0.02399
 26 Pd    0.00209    0.00559   -0.01431
 27 Pd    0.01440   -0.00016   -0.01657
 28 Pd   -0.01356   -0.00415    0.02334
 29 Pd   -0.02545    0.01498   -0.01746
 30 Au   -0.01222   -0.00515   -0.02955
 31 Pd    0.01440   -0.02154   -0.00409
 32 Pd   -0.01259    0.00967    0.03776
 33 Pd    0.01469   -0.00281   -0.01406
 34 Pd   -0.02305   -0.00263    0.00082
 35 Au   -0.01010    0.02215   -0.01473
 36 Pd   -0.01139   -0.00611   -0.03388
 37 Au    0.00164    0.00411   -0.02777
 38 Pd    0.00464    0.00556    0.00224

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.062    11.062   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     53.710    53.710   1.2% |
Hamiltonian:                                10.707     0.044   0.0% |
 Atomic:                                     3.235     2.686   0.1% |
  XC Correction:                             0.549     0.549   0.0% |
 Calculate atomic Hamiltonians:              4.011     4.011   0.1% |
 Communicate:                                0.172     0.172   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.027     0.027   0.0% |
 XC 3D grid:                                 3.218     3.218   0.1% |
LCAO initialization:                        66.480     0.318   0.0% |
 LCAO eigensolver:                           5.801     0.001   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 1.824     1.824   0.0% |
  Orbital Layouts:                           0.225     0.225   0.0% |
  Potential matrix:                          3.688     3.688   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              58.776    58.776   1.3% ||
 Set positions (LCAO WFS):                   1.585     0.885   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.446     0.446   0.0% |
  ST tci:                                    0.192     0.192   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.335     0.335   0.0% |
Redistribute:                                0.017     0.017   0.0% |
SCF-cycle:                                4303.169    63.746   1.4% ||
 Davidson:                                3673.896   698.880  15.6% |-----|
  Apply H:                                 344.318   336.507   7.5% |--|
   HMM T:                                    7.810     7.810   0.2% |
  Subspace diag:                           623.338     0.029   0.0% |
   calc_h_matrix:                          458.267   111.267   2.5% ||
    Apply H:                               347.000   339.093   7.6% |--|
     HMM T:                                  7.906     7.906   0.2% |
   diagonalize:                             13.525    13.525   0.3% |
   rotate_psi:                             151.518   151.518   3.4% ||
  calc. matrices:                         1348.756   660.853  14.8% |-----|
   Apply H:                                687.903   672.442  15.0% |-----|
    HMM T:                                  15.462    15.462   0.3% |
  diagonalize:                             359.279   359.279   8.0% |--|
  rotate_psi:                              299.325   299.325   6.7% |--|
 Density:                                  340.508     0.005   0.0% |
  Atomic density matrices:                   1.353     1.353   0.0% |
  Mix:                                     141.187   141.187   3.2% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          197.878   197.872   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              212.423     1.386   0.0% |
  Atomic:                                   24.553    10.339   0.2% |
   XC Correction:                           14.214    14.214   0.3% |
  Calculate atomic Hamiltonians:           105.190   105.190   2.4% ||
  Communicate:                               3.132     3.132   0.1% |
  Poisson:                                   0.713     0.713   0.0% |
  XC 3D grid:                               77.448    77.448   1.7% ||
 Orthonormalize:                            12.596     0.002   0.0% |
  calc_s_matrix:                             2.179     2.179   0.0% |
  inverse-cholesky:                          0.278     0.278   0.0% |
  projections:                               7.077     7.077   0.2% |
  rotate_psi_s:                              3.061     3.061   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.844    27.844   0.6% |
-------------------------------------------------------------------
Total:                                              4473.324 100.0%

Memory usage: 922.00 MiB
Date: Mon Mar 27 08:19:52 2023
