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

User:   lacmarco@node040.cluster
Date:   Sat Mar 25 03:06:22 2023
Arch:   x86_64
Pid:    85380
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: -7870601.771367

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: 174.05 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                AAu             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 Au     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 Au     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 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 Pd     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 Au    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 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)

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 03:08:34  -142.847718
iter:   2 03:09:28  -133.531498  -1.27  -1.20
iter:   3 03:10:24  -128.383698  -1.62  -1.26
iter:   4 03:11:18  -156.820812  -0.66  -1.30
iter:   5 03:12:12  -118.273487  -0.99  -1.31
iter:   6 03:13:07  -114.414810  -1.77  -1.75
iter:   7 03:14:00  -113.320351  -2.26  -1.77
iter:   8 03:14:47  -110.228580  -1.81  -1.85
iter:   9 03:15:39  -109.999728  -2.65  -2.00
iter:  10 03:16:24  -110.104474c -2.72  -2.07
iter:  11 03:17:08  -110.203314c -2.86  -2.16
iter:  12 03:17:53  -109.866646  -3.21  -2.16
iter:  13 03:18:38  -109.757669  -3.16  -2.31
iter:  14 03:19:22  -109.646375c -3.28  -2.40
iter:  15 03:20:07  -109.611242c -3.52  -2.66
iter:  16 03:20:57  -109.599276c -3.91  -2.73
iter:  17 03:21:40  -109.604610c -4.03  -2.88
iter:  18 03:22:26  -109.584709c -4.38  -2.86
iter:  19 03:23:10  -109.584768c -4.49  -3.13
iter:  20 03:23:54  -109.585387c -4.83  -3.20
iter:  21 03:24:39  -109.583152c -5.04  -3.26
iter:  22 03:25:24  -109.582913c -5.51  -3.56
iter:  23 03:26:09  -109.582859c -6.11  -3.70
iter:  24 03:26:54  -109.582771c -6.06  -3.75
iter:  25 03:27:37  -109.583074c -6.15  -3.73
iter:  26 03:28:23  -109.582653c -6.25  -3.77
iter:  27 03:29:07  -109.582678c -6.70  -3.94
iter:  28 03:29:51  -109.582552c -6.38  -4.06c
iter:  29 03:30:53  -109.582566c -6.68  -4.12c
iter:  30 03:31:49  -109.582544c -7.30  -4.33c
iter:  31 03:32:48  -109.582679c -7.13  -4.39c
iter:  32 03:33:39  -109.582543c -7.34  -4.30c
iter:  33 03:34:25  -109.582620c -7.28  -4.42c
iter:  34 03:35:10  -109.582598c -7.92c -4.64c

Converged after 34 iterations.

Dipole moment: (-0.004935, 0.780267, -0.169734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.730826
Potential:      +22.509951
External:        +0.000000
XC:             +59.634227
Entropy (-ST):   -2.184584
Local:           -2.903658
--------------------------
Free energy:   -110.674890
Extrapolated:  -109.582598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54844    1.50394
  0   285     -0.51424    1.36582
  0   286     -0.47764    1.19794
  0   287     -0.46882    1.15524

  1   284     -0.51702    1.37781
  1   285     -0.48898    1.25179
  1   286     -0.47402    1.18052
  1   287     -0.44166    1.02072


Fermi level: -0.43752

No gap

Forces in eV/Ang:
  0 Pd    0.22574    0.01750    0.47933
  1 Pd    0.11740    0.09898    0.41813
  2 Au    0.11122   -0.03607   -0.41570
  3 Pd   -0.18003    0.11477    0.02941
  4 Pd    0.22330    0.08985   -0.14766
  5 Au    0.02522   -0.18641   -0.56124
  6 Pd   -0.11424    0.05090   -0.03158
  7 Pd   -0.06904    0.13250    0.06426
  8 Pd   -0.08587    0.01939    0.13252
  9 Pd    0.06199    0.08753   -0.07237
 10 Pd    0.12663    0.09307    0.27688
 11 Pd    0.08105   -0.19582    0.10154
 12 Pd   -0.24842    0.17554   -0.22662
 13 Pd   -0.19828    0.04103    0.00733
 14 Au    0.10878    0.19447    0.02267
 15 Pd    0.28074   -0.14020   -0.13563
 16 Pd    0.24262   -0.04925    0.06729
 17 Pd    0.01182   -0.13921   -0.11400
 18 Pd   -0.16313    0.18998    0.23707
 19 Pd   -0.05398   -0.05611    0.30888
 20 Pd    0.10010    0.02756    0.18118
 21 Pd    0.14206   -0.13784    0.06191
 22 Pd    0.00608    0.10714   -0.27261
 23 Pd   -0.17231   -0.07005   -0.41907
 24 Pd   -0.25408   -0.10391    0.23333
 25 Au    0.02484    0.06077   -0.44860
 26 Pd    0.08260    0.00209    0.07601
 27 Pd   -0.09627   -0.24735   -0.15646
 28 Pd   -0.27621   -0.06492    0.15719
 29 Pd    0.24178   -0.01112    0.13486
 30 Pd   -0.00181    0.01849   -0.04779
 31 Au   -0.08895   -0.05202   -0.23511
 32 Pd   -0.26734   -0.05621   -0.26988
 33 Pd    0.25112   -0.13854    0.06483
 34 Pd    0.04974    0.19371    0.09185
 35 Au   -0.09101    0.01033    0.64501
 36 Pd   -0.02103    0.00734   -0.05349
 37 Au   -0.13165   -0.04461   -0.17055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302221    0.001750   10.116947    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086220    2.208109   10.110827    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598521    4.026448   10.846669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774564    1.843320   10.891180    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301977    3.672671   11.692698    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487338    1.446833   11.651340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960472    3.302407   12.523531    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170159    1.112356   12.533115    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681396    2.932888   13.359167    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901350    0.741490   13.338677    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394894    2.573887   14.192828    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595504    0.346786   14.175293    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049638    2.215765   14.961702    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259820    0.004103   14.985097    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803445    1.851290   15.805857    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615473    4.016034   15.790026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509078    1.460549   16.629543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280830    3.649765   16.611414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160751    1.118103   17.465746    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966498    3.291706   17.472928    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905161    0.735493   18.279383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704189    2.917164   18.267456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588007    0.377082   19.053229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365000    2.557575   19.038582    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843904    4.386032   10.092347    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666628    6.600711   10.024154    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390492    6.228475   10.895840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064853    5.837162   11.691819    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739106    5.489037   12.542408    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508993    5.128048   13.359401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176882    4.764641   14.160360    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655249    6.589433   14.960854    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842577    4.390802   14.957376    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407343    6.214412   15.810072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079454    5.881268   16.632000    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.757627    5.496562   17.506540    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482712    5.129894   18.255915    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.163899    4.758330   19.063434    ( 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 03:36:27  -112.403270  -1.54
iter:   2 03:37:11  -111.242942  -2.05  -2.01
iter:   3 03:37:55  -114.685941  -2.17  -2.12
iter:   4 03:38:40  -110.052155  -2.73  -1.88
iter:   5 03:39:24  -109.908583  -3.29  -2.49
iter:   6 03:40:08  -109.857498c -3.59  -2.63
iter:   7 03:40:53  -109.846426c -3.70  -2.73
iter:   8 03:41:45  -109.828111c -3.65  -2.80
iter:   9 03:42:33  -109.824446c -4.50  -3.03
iter:  10 03:43:19  -109.821555c -4.60  -3.12
iter:  11 03:43:58  -109.822920c -4.75  -3.24
iter:  12 03:44:32  -109.821239c -4.96  -3.29
iter:  13 03:45:13  -109.821259c -5.34  -3.45
iter:  14 03:45:58  -109.820757c -5.22  -3.60
iter:  15 03:46:29  -109.820700c -5.49  -3.72
iter:  16 03:46:59  -109.820436c -5.86  -3.74
iter:  17 03:47:30  -109.820243c -6.04  -3.79
iter:  18 03:48:01  -109.820119c -6.46  -3.98
iter:  19 03:48:32  -109.820148c -6.35  -3.97
iter:  20 03:49:03  -109.820041c -6.69  -4.13c
iter:  21 03:49:34  -109.820110c -6.78  -4.23c
iter:  22 03:50:06  -109.820062c -6.95  -4.23c
iter:  23 03:50:36  -109.820086c -7.00  -4.33c
iter:  24 03:51:07  -109.820081c -7.18  -4.48c
iter:  25 03:51:38  -109.820122c -7.64c -4.63c

Converged after 25 iterations.

Dipole moment: (-0.172887, 0.675058, -0.149683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.303601
Potential:      +25.371267
External:        +0.000000
XC:             +60.122289
Entropy (-ST):   -2.172830
Local:           -2.923662
--------------------------
Free energy:   -110.906537
Extrapolated:  -109.820122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55540    1.49790
  0   285     -0.51830    1.34610
  0   286     -0.48249    1.17997
  0   287     -0.47556    1.14626

  1   284     -0.51970    1.35225
  1   285     -0.49231    1.22704
  1   286     -0.47849    1.16052
  1   287     -0.44729    1.00597


Fermi level: -0.44610

No gap

Forces in eV/Ang:
  0 Pd    0.18800   -0.02680    0.24896
  1 Pd    0.03484    0.07198    0.20169
  2 Au    0.03394    0.03855   -0.12626
  3 Pd   -0.00435    0.06780    0.06028
  4 Pd   -0.05266    0.00098   -0.08878
  5 Au   -0.07891    0.06295   -0.17256
  6 Pd   -0.03458   -0.01076    0.07473
  7 Pd   -0.06081   -0.01909    0.12068
  8 Pd    0.13109    0.00265   -0.11261
  9 Pd   -0.00699   -0.02112   -0.06719
 10 Pd   -0.06509   -0.04733   -0.12770
 11 Pd    0.06365    0.03820   -0.03553
 12 Pd    0.00653   -0.01260   -0.00009
 13 Pd   -0.06540    0.02639    0.00794
 14 Au   -0.05621   -0.01206    0.09239
 15 Pd   -0.01373    0.07433    0.02767
 16 Pd    0.03003   -0.05441   -0.08843
 17 Pd    0.12125    0.01885   -0.04496
 18 Pd    0.12517   -0.01580    0.11683
 19 Pd    0.01840   -0.04075    0.12392
 20 Pd   -0.01323   -0.04843   -0.02244
 21 Pd    0.03351   -0.02187    0.00014
 22 Pd   -0.00692    0.01793   -0.10988
 23 Pd   -0.09390   -0.00085   -0.17698
 24 Pd   -0.06972   -0.01138    0.13442
 25 Au    0.08718   -0.10586   -0.12498
 26 Pd   -0.04321    0.01313    0.03672
 27 Pd   -0.09744   -0.04700   -0.06181
 28 Pd    0.00467    0.01187   -0.12266
 29 Pd    0.02920   -0.05706   -0.07915
 30 Pd    0.01772    0.03548   -0.01069
 31 Au   -0.05816    0.01837    0.14808
 32 Pd   -0.09519    0.03093    0.12788
 33 Pd    0.02752    0.00572    0.02219
 34 Pd    0.15610    0.01337    0.06512
 35 Au   -0.01800    0.00328    0.19122
 36 Pd   -0.03896    0.02373   -0.06325
 37 Au   -0.12992   -0.01914   -0.12441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330807   -0.001178   10.158971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093264    2.219344   10.145560    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605310    4.030406   10.821367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769862    1.854400   10.899352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300591    3.674869   11.678249    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478111    1.450350   11.616919    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953534    3.302246   12.532090    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161005    1.113046   12.549601    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695706    2.933666   13.348232    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901914    0.740888   13.328652    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389729    2.570155   14.183353    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605289    0.347009   14.173224    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044709    2.218256   14.956454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247108    0.008332   14.986254    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798972    1.854286   15.817865    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.620255    4.022033   15.790331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518418    1.452647   16.620106    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296175    3.648890   16.603190    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172540    1.120530   17.485747    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967537    3.285345   17.495470    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905829    0.730111   18.280781    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711638    2.911260   18.268904    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587288    0.381787   19.033270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349346    2.555850   19.006898    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829366    4.382216   10.114448    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678038    6.588957    9.998251    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387029    6.230155   10.902161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.050515    5.825604   11.680520    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733303    5.489011   12.530794    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518210    5.120698   13.352678    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179043    4.769478   14.157927    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645964    6.590515   14.973827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.824567    4.393347   14.967035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416567    6.211921   15.814329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100006    5.887407   16.642217    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.753286    5.497208   17.545216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477383    5.133014   18.246817    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.144707    4.754920   19.044028    ( 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 03:52:26  -110.663158  -2.02
iter:   2 03:52:57  -112.998892  -2.20  -2.28
iter:   3 03:53:28  -110.645847  -2.58  -2.00
iter:   4 03:53:59  -109.949295  -3.26  -2.28
iter:   5 03:54:30  -109.930250  -3.63  -2.81
iter:   6 03:55:02  -109.914297c -4.08  -2.86
iter:   7 03:55:33  -109.904706c -4.30  -3.03
iter:   8 03:56:04  -109.903859c -4.47  -3.21
iter:   9 03:56:35  -109.904719c -4.99  -3.35
iter:  10 03:57:10  -109.903280c -5.23  -3.38
iter:  11 03:57:57  -109.902805c -5.05  -3.48
iter:  12 03:58:39  -109.902429c -5.59  -3.69
iter:  13 03:59:20  -109.902630c -5.87  -3.77
iter:  14 03:59:57  -109.902089c -5.67  -3.85
iter:  15 04:00:39  -109.902073c -6.09  -4.09c
iter:  16 04:01:18  -109.902181c -6.42  -4.26c
iter:  17 04:01:55  -109.902104c -6.81  -4.18c
iter:  18 04:02:33  -109.902119c -7.10  -4.32c
iter:  19 04:03:13  -109.902198c -7.01  -4.41c
iter:  20 04:03:44  -109.902171c -7.27  -4.49c
iter:  21 04:04:12  -109.902201c -7.47c -4.60c

Converged after 21 iterations.

Dipole moment: (-0.881781, 0.572568, -0.131337) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.223472
Potential:      +25.225225
External:        +0.000000
XC:             +60.072693
Entropy (-ST):   -2.158226
Local:           -2.897534
--------------------------
Free energy:   -110.981314
Extrapolated:  -109.902201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56052    1.48587
  0   285     -0.52512    1.33963
  0   286     -0.48802    1.16662
  0   287     -0.48383    1.14615

  1   284     -0.52259    1.32838
  1   285     -0.49939    1.22129
  1   286     -0.48450    1.14942
  1   287     -0.45404    0.99825


Fermi level: -0.45439

No gap

Forces in eV/Ang:
  0 Pd    0.10213   -0.01255    0.09305
  1 Pd   -0.00628   -0.00822    0.08207
  2 Au    0.00081    0.01989   -0.09020
  3 Pd    0.02126    0.01577    0.01576
  4 Pd   -0.08872   -0.03366   -0.04882
  5 Au   -0.03405    0.03757   -0.08151
  6 Pd    0.01363    0.00853    0.16176
  7 Pd   -0.02538   -0.05033    0.08212
  8 Pd    0.02560    0.02807   -0.00908
  9 Pd   -0.02488   -0.03507    0.04244
 10 Pd   -0.04138    0.00145   -0.11073
 11 Pd   -0.04171    0.07021   -0.05849
 12 Pd    0.03964   -0.06618    0.06383
 13 Pd    0.05707   -0.02311    0.00592
 14 Au   -0.01848   -0.01959   -0.05339
 15 Pd   -0.05707    0.03309    0.00398
 16 Pd   -0.00929    0.01014   -0.12153
 17 Pd    0.05812    0.00346   -0.09827
 18 Pd    0.09678   -0.02259    0.05980
 19 Pd    0.04007   -0.01779    0.07713
 20 Pd   -0.01850   -0.03867    0.00941
 21 Pd   -0.02770    0.02005   -0.01614
 22 Pd   -0.00168   -0.01938   -0.02684
 23 Pd   -0.03288    0.01591   -0.06665
 24 Pd    0.01514    0.00035    0.03376
 25 Au    0.11434   -0.04155   -0.03532
 26 Pd   -0.02905    0.03600   -0.01993
 27 Pd   -0.09300    0.02970    0.01567
 28 Pd    0.05076    0.03152   -0.00094
 29 Pd   -0.05027    0.02340   -0.02606
 30 Pd   -0.02128    0.00920   -0.00401
 31 Au   -0.02989   -0.03450    0.02927
 32 Pd    0.05619    0.01689    0.09658
 33 Pd   -0.00383    0.01309   -0.06441
 34 Pd    0.09586    0.00031    0.04386
 35 Au   -0.00448   -0.01998    0.10223
 36 Pd   -0.03411    0.01337   -0.03211
 37 Au   -0.08922    0.00673   -0.04478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362250   -0.004116   10.198294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096915    2.224119   10.179218    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609898    4.034660   10.790298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768617    1.863189   10.905659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289209    3.671741   11.662297    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.469274    1.454977   11.581310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951150    3.304316   12.560995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152158    1.107280   12.570453    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704351    2.938770   13.344317    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899103    0.736355   13.330251    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382914    2.570270   14.165954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603840    0.355370   14.164555    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045276    2.211342   14.961092    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248043    0.006984   14.987784    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795835    1.855320   15.814571    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617328    4.027658   15.789039    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524422    1.450294   16.597820    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311925    3.646978   16.582378    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190374    1.120784   17.507080    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973556    3.279048   17.521701    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904657    0.722140   18.285601    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712400    2.909969   18.267849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586817    0.382230   19.016692    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335079    2.556630   18.976939    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.822001    4.379140   10.132417    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.701375    6.578425    9.975220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382217    6.236634   10.902706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028317    5.821888   11.676041    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734872    5.493061   12.528277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517594    5.121272   13.347804    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176493    4.773207   14.155567    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.636040    6.584648   14.980253    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.822150    4.396238   14.982351    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.423526    6.210900   15.806742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124499    5.892898   16.654802    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.749417    5.494432   17.587147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469429    5.136540   18.237151    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.120593    4.753927   19.026350    ( 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 04:05:07  -110.075633  -2.05
iter:   2 04:05:36  -110.720073  -2.82  -2.65
iter:   3 04:06:04  -110.011424  -3.19  -2.26
iter:   4 04:06:33  -109.961788  -3.83  -2.75
iter:   5 04:07:01  -109.958442c -4.15  -3.02
iter:   6 04:07:30  -109.955780c -4.23  -3.08
iter:   7 04:08:12  -109.954263c -4.45  -3.21
iter:   8 04:09:17  -109.954013c -4.85  -3.35
iter:   9 04:10:16  -109.953811c -4.99  -3.47
iter:  10 04:11:08  -109.952844c -5.11  -3.50
iter:  11 04:12:16  -109.952470c -5.47  -3.70
iter:  12 04:13:10  -109.952281c -5.77  -3.82
iter:  13 04:14:04  -109.952229c -5.90  -3.90
iter:  14 04:14:58  -109.952077c -6.06  -4.01c
iter:  15 04:16:04  -109.952030c -6.29  -4.17c
iter:  16 04:17:11  -109.952115c -6.56  -4.19c
iter:  17 04:18:16  -109.952069c -6.83  -4.18c
iter:  18 04:19:07  -109.952077c -7.00  -4.37c
iter:  19 04:19:58  -109.952121c -7.13  -4.46c
iter:  20 04:20:50  -109.952130c -7.25  -4.52c
iter:  21 04:21:43  -109.952130c -7.57c -4.66c

Converged after 21 iterations.

Dipole moment: (-1.649218, 0.682237, -0.138562) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.041653
Potential:      +24.988683
External:        +0.000000
XC:             +60.049450
Entropy (-ST):   -2.140873
Local:           -2.878173
--------------------------
Free energy:   -111.022567
Extrapolated:  -109.952130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56534    1.46721
  0   285     -0.53600    1.34507
  0   286     -0.49563    1.15664
  0   287     -0.48951    1.12666

  1   284     -0.52933    1.31533
  1   285     -0.50813    1.21696
  1   286     -0.49103    1.13413
  1   287     -0.46448    1.00223


Fermi level: -0.46404

No gap

Forces in eV/Ang:
  0 Pd    0.02161   -0.00967   -0.03020
  1 Pd   -0.00878   -0.04998    0.03006
  2 Au   -0.02190   -0.01433   -0.01941
  3 Pd    0.01022   -0.00099    0.01780
  4 Pd   -0.05752   -0.02549    0.00575
  5 Au    0.00663    0.01335   -0.00424
  6 Pd    0.01238    0.02230    0.08530
  7 Pd    0.01978   -0.03014    0.02141
  8 Pd   -0.02706    0.03759   -0.02152
  9 Pd   -0.03166   -0.00987    0.02650
 10 Pd   -0.00102    0.01985   -0.07382
 11 Pd   -0.03884    0.04995   -0.06872
 12 Pd    0.03238   -0.05061    0.09439
 13 Pd    0.02989   -0.04254    0.01269
 14 Au   -0.01818   -0.03975   -0.02194
 15 Pd   -0.03413    0.00137    0.00521
 16 Pd   -0.01380    0.02530   -0.06821
 17 Pd   -0.00369    0.00239   -0.05652
 18 Pd    0.02676   -0.01255    0.00649
 19 Pd    0.02699   -0.00119    0.01781
 20 Pd    0.00551   -0.01732   -0.02085
 21 Pd   -0.05488   -0.00374   -0.04434
 22 Pd    0.00109   -0.01745   -0.01388
 23 Pd    0.01589    0.01538   -0.01870
 24 Pd    0.04470    0.01526    0.02227
 25 Au    0.07857    0.02826    0.03227
 26 Pd   -0.00326    0.02690   -0.04488
 27 Pd   -0.02919    0.02485    0.06233
 28 Pd    0.03536   -0.00179   -0.00001
 29 Pd   -0.05540    0.03765   -0.03173
 30 Pd   -0.00812    0.00637   -0.00393
 31 Au    0.03278   -0.02579    0.04997
 32 Pd    0.06733   -0.00555    0.09098
 33 Pd   -0.02013    0.02786   -0.06255
 34 Pd    0.00310    0.00342    0.00088
 35 Au    0.00299   -0.00049    0.02244
 36 Pd   -0.00747   -0.00828   -0.03027
 37 Au   -0.03374    0.00563   -0.00021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376630   -0.006384   10.210083    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097929    2.220165   10.196898    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609232    4.033946   10.775921    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768348    1.866883   10.910666    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279685    3.668261   11.657174    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467211    1.457449   11.566212    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950924    3.308026   12.579802    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151508    1.102591   12.580258    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703982    2.945211   13.339620    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894493    0.734350   13.332564    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381207    2.572932   14.152062    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599859    0.363184   14.153424    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048115    2.204018   14.973392    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249774    0.001582   14.990043    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792537    1.851297   15.812591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613877    4.029221   15.788943    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526088    1.452011   16.582783    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316822    3.646188   16.568637    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198665    1.120259   17.516155    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978439    3.276468   17.534015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905700    0.717481   18.284700    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706609    2.907782   18.261973    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586799    0.381018   19.007433    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331435    2.558376   18.962007    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.823564    4.379639   10.143243    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718730    6.578807    9.969424    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380656    6.241931   10.897811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017309    5.821901   11.681504    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738092    5.493369   12.526856    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512118    5.125542   13.342081    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175129    4.775599   14.153996    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.636858    6.579789   14.989232    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.827336    4.396174   14.998237    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.424537    6.213595   15.797389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133023    5.896187   16.659324    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.748041    5.493921   17.607014    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465930    5.136584   18.229493    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.107745    4.753840   19.019270    ( 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 04:23:04  -110.089901  -2.49
iter:   2 04:23:46  -110.489135  -3.07  -2.66
iter:   3 04:24:31  -110.120390  -3.30  -2.34
iter:   4 04:25:16  -109.983309  -4.02  -2.60
iter:   5 04:26:02  -109.973823c -4.55  -3.03
iter:   6 04:26:47  -109.971142c -4.61  -3.20
iter:   7 04:27:32  -109.970415c -4.76  -3.35
iter:   8 04:28:17  -109.970551c -5.13  -3.51
iter:   9 04:29:03  -109.970140c -5.29  -3.61
iter:  10 04:29:52  -109.970597c -5.66  -3.76
iter:  11 04:30:36  -109.969611c -5.65  -3.61
iter:  12 04:31:22  -109.969440c -6.06  -3.97
iter:  13 04:32:06  -109.969360c -6.41  -4.08c
iter:  14 04:32:51  -109.969314c -6.42  -4.17c
iter:  15 04:33:37  -109.969303c -6.55  -4.30c
iter:  16 04:34:22  -109.969340c -6.99  -4.41c
iter:  17 04:35:07  -109.969347c -7.23  -4.45c
iter:  18 04:35:52  -109.969384c -7.41c -4.43c

Converged after 18 iterations.

Dipole moment: (-2.171649, 1.001745, -0.175658) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.403969
Potential:      +24.414703
External:        +0.000000
XC:             +59.942459
Entropy (-ST):   -2.133016
Local:           -2.856070
--------------------------
Free energy:   -111.035892
Extrapolated:  -109.969384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56646    1.45856
  0   285     -0.54170    1.35545
  0   286     -0.49781    1.15110
  0   287     -0.48994    1.11239

  1   284     -0.53217    1.31318
  1   285     -0.51118    1.21565
  1   286     -0.49241    1.12458
  1   287     -0.46947    1.01054


Fermi level: -0.46736

No gap

Forces in eV/Ang:
  0 Pd   -0.00631   -0.01813   -0.03640
  1 Pd    0.00151   -0.02345    0.01323
  2 Au   -0.01084   -0.00960    0.01260
  3 Pd    0.00230    0.00728    0.01922
  4 Pd   -0.00865    0.00109    0.02350
  5 Au    0.03103   -0.01347    0.02026
  6 Pd   -0.00906    0.01053    0.02684
  7 Pd    0.02173   -0.01281    0.00132
  8 Pd   -0.02890    0.01841   -0.00140
  9 Pd   -0.02103    0.01026    0.01769
 10 Pd    0.01510    0.01421   -0.02164
 11 Pd   -0.01616    0.02997   -0.03973
 12 Pd    0.00087   -0.01594    0.04901
 13 Pd    0.01264   -0.02298    0.01159
 14 Au    0.00864   -0.01820   -0.02778
 15 Pd   -0.00333   -0.02186   -0.00791
 16 Pd   -0.00534    0.01674   -0.02263
 17 Pd   -0.02212    0.01283   -0.00897
 18 Pd   -0.02215   -0.00257   -0.00682
 19 Pd   -0.01782    0.01835    0.00401
 20 Pd    0.00922   -0.00496    0.00102
 21 Pd   -0.01269   -0.01350   -0.02488
 22 Pd    0.00698   -0.00047   -0.01224
 23 Pd    0.00962    0.00102   -0.00386
 24 Pd    0.01935    0.01820    0.02181
 25 Au    0.00709    0.02695    0.04026
 26 Pd    0.02204   -0.00093   -0.02758
 27 Pd    0.02291    0.01775    0.02916
 28 Pd    0.01286   -0.00216    0.02365
 29 Pd   -0.02334    0.02380   -0.02704
 30 Pd   -0.00323   -0.00120    0.01260
 31 Au    0.01338   -0.02861    0.02330
 32 Pd    0.02969   -0.00857    0.05198
 33 Pd    0.00238    0.00572   -0.03667
 34 Pd   -0.03811   -0.00249   -0.00862
 35 Au   -0.00732    0.01364   -0.00304
 36 Pd    0.00381   -0.01765   -0.02468
 37 Au    0.00446   -0.00145    0.00217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379301   -0.009254   10.208686    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098439    2.216744   10.202695    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607875    4.032782   10.774306    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768607    1.868784   10.914288    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276556    3.667748   11.658845    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470489    1.456431   11.565279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949587    3.310006   12.587179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153891    1.099955   12.582795    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700744    2.948772   13.338208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890908    0.735182   13.335084    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382532    2.575057   14.146169    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597248    0.368689   14.146122    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048787    2.200524   14.981942    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251563   -0.002257   14.991975    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792854    1.848201   15.808875    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612712    4.027004   15.787992    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525819    1.454272   16.576651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315419    3.647776   16.564693    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197914    1.119751   17.517471    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977119    3.278193   17.537371    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906987    0.715763   18.284658    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704079    2.905604   18.257729    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587670    0.380794   19.003726    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331571    2.558827   18.958027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826048    4.382018   10.148563    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.723227    6.581844    9.972986    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383018    6.242851   10.893519    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017771    5.824051   11.685967    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740402    5.493262   12.529233    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508199    5.129182   13.337256    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174491    4.776014   14.155303    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638397    6.575228   14.994378    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831780    4.395209   15.008362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.425167    6.214818   15.790986    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130404    5.896510   16.659364    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.746757    5.495565   17.611129    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465584    5.134434   18.224656    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.105378    4.753571   19.017710    ( 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 04:37:17  -110.030422  -3.13
iter:   2 04:38:02  -110.421614  -3.33  -2.83
iter:   3 04:38:48  -110.031068  -3.58  -2.36
iter:   4 04:39:34  -109.977308  -4.41  -2.81
iter:   5 04:40:20  -109.975495c -5.22  -3.37
iter:   6 04:41:06  -109.975199c -5.32  -3.53
iter:   7 04:41:51  -109.975093c -5.39  -3.67
iter:   8 04:42:39  -109.975205c -5.77  -3.85
iter:   9 04:43:26  -109.974943c -6.08  -3.92
iter:  10 04:44:11  -109.975056c -6.09  -4.09c
iter:  11 04:44:58  -109.974784c -6.47  -4.05c
iter:  12 04:45:44  -109.974745c -6.82  -4.26c
iter:  13 04:46:28  -109.974715c -7.00  -4.40c
iter:  14 04:47:14  -109.974709c -7.04  -4.55c
iter:  15 04:48:00  -109.974729c -7.28  -4.67c
iter:  16 04:48:46  -109.974745c -7.65c -4.75c

Converged after 16 iterations.

Dipole moment: (-2.259803, 1.277347, -0.207884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.803738
Potential:      +23.911431
External:        +0.000000
XC:             +59.847632
Entropy (-ST):   -2.132036
Local:           -2.864052
--------------------------
Free energy:   -111.040763
Extrapolated:  -109.974745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56628    1.45677
  0   285     -0.54327    1.36109
  0   286     -0.49747    1.14807
  0   287     -0.48971    1.10988

  1   284     -0.53269    1.31427
  1   285     -0.51101    1.21352
  1   286     -0.49218    1.12207
  1   287     -0.47039    1.01373


Fermi level: -0.46764

No gap

Forces in eV/Ang:
  0 Pd    0.00087   -0.01641   -0.01567
  1 Pd    0.00411    0.00174    0.01408
  2 Au    0.00581   -0.00422    0.00788
  3 Pd    0.00815    0.00900    0.01511
  4 Pd    0.01254    0.00963    0.01018
  5 Au    0.02275   -0.00352    0.00921
  6 Pd   -0.01495    0.00856    0.01673
  7 Pd    0.00889   -0.00494    0.00139
  8 Pd   -0.00844    0.01046   -0.00058
  9 Pd   -0.00843    0.00802    0.00818
 10 Pd    0.01079    0.00630   -0.00312
 11 Pd    0.00738    0.00669   -0.02150
 12 Pd   -0.00934   -0.00480    0.01747
 13 Pd   -0.00350   -0.00542    0.00587
 14 Au   -0.00255   -0.00917   -0.00338
 15 Pd    0.00924   -0.01338   -0.02021
 16 Pd    0.00579    0.00102   -0.01872
 17 Pd   -0.01776    0.00404   -0.00112
 18 Pd   -0.01978   -0.00516   -0.00521
 19 Pd   -0.00749    0.00031   -0.00114
 20 Pd    0.00199    0.00068   -0.00186
 21 Pd   -0.00367   -0.00459   -0.02000
 22 Pd    0.00375    0.00100   -0.01741
 23 Pd   -0.00293   -0.00484   -0.00887
 24 Pd    0.00530    0.00574    0.02222
 25 Au   -0.01236    0.00490    0.02855
 26 Pd    0.01573   -0.00742   -0.02124
 27 Pd    0.02082    0.00237    0.01358
 28 Pd   -0.00377   -0.00414    0.02874
 29 Pd    0.00120    0.01067   -0.01531
 30 Pd    0.00155    0.00412    0.00148
 31 Au    0.00319   -0.00938    0.00942
 32 Pd   -0.00652   -0.00862    0.02145
 33 Pd    0.00271    0.00223   -0.02442
 34 Pd   -0.01875    0.00387   -0.00911
 35 Au   -0.01119    0.00881    0.00224
 36 Pd   -0.00040   -0.00983   -0.02360
 37 Au    0.00598    0.00219    0.00621

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.030    23.029   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.116    93.116   1.5% ||
Hamiltonian:                                16.353     0.103   0.0% |
 Atomic:                                     4.740     3.660   0.1% |
  XC Correction:                             1.080     1.080   0.0% |
 Calculate atomic Hamiltonians:              6.746     6.746   0.1% |
 Communicate:                                0.420     0.420   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.296     4.296   0.1% |
LCAO initialization:                        66.026     0.425   0.0% |
 LCAO eigensolver:                           5.695     0.003   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.223     0.223   0.0% |
  Orbital Layouts:                           0.684     0.684   0.0% |
  Potential matrix:                          4.671     4.671   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                              58.707    58.707   1.0% |
 Set positions (LCAO WFS):                   1.199     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.655     0.655   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.753     0.753   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                5925.849   329.088   5.3% |-|
 Davidson:                                4802.244   964.786  15.7% |-----|
  Apply H:                                 484.981   473.091   7.7% |--|
   HMM T:                                   11.889    11.889   0.2% |
  Subspace diag:                           825.668     0.044   0.0% |
   calc_h_matrix:                          606.987   133.026   2.2% ||
    Apply H:                               473.961   461.790   7.5% |--|
     HMM T:                                 12.171    12.171   0.2% |
   diagonalize:                             15.810    15.810   0.3% |
   rotate_psi:                             202.827   202.827   3.3% ||
  calc. matrices:                         1747.884   788.935  12.8% |----|
   Apply H:                                958.949   935.408  15.2% |-----|
    HMM T:                                  23.541    23.541   0.4% |
  diagonalize:                             430.819   430.819   7.0% |--|
  rotate_psi:                              348.106   348.106   5.6% |-|
 Density:                                  466.527     0.008   0.0% |
  Atomic density matrices:                   5.656     5.656   0.1% |
  Mix:                                     195.952   195.952   3.2% ||
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          264.806   264.798   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              307.869     2.107   0.0% |
  Atomic:                                   68.083    48.269   0.8% |
   XC Correction:                           19.813    19.813   0.3% |
  Calculate atomic Hamiltonians:           147.855   147.855   2.4% ||
  Communicate:                               3.367     3.367   0.1% |
  Poisson:                                   1.100     1.100   0.0% |
  XC 3D grid:                               85.357    85.357   1.4% ||
 Orthonormalize:                            20.121     0.003   0.0% |
  calc_s_matrix:                             3.121     3.121   0.1% |
  inverse-cholesky:                          0.351     0.351   0.0% |
  projections:                              11.825    11.825   0.2% |
  rotate_psi_s:                              4.821     4.821   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.066    36.066   0.6% |
-------------------------------------------------------------------
Total:                                              6161.240 100.0%

Memory usage: 908.60 MiB
Date: Sat Mar 25 04:49:03 2023
