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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 05:33:21 2023
Arch:   x86_64
Pid:    32082
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.20 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Pd     Pd      Au     Pd          
              Pd      Au     Au                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 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 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 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 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:35:24  -144.475608
iter:   2 05:36:14  -140.627572  -1.26  -1.20
iter:   3 05:37:03  -141.082734  -1.59  -1.24
iter:   4 05:37:52  -131.930662  -1.48  -1.24
iter:   5 05:38:41  -123.269535  -0.71  -1.30
iter:   6 05:39:30  -119.205274  -1.32  -1.59
iter:   7 05:40:20  -114.838212  -2.00  -1.77
iter:   8 05:41:08  -112.824593  -2.04  -1.82
iter:   9 05:41:58  -112.792164  -2.34  -1.93
iter:  10 05:42:47  -111.998099  -2.36  -1.99
iter:  11 05:43:34  -111.896885  -2.90  -2.12
iter:  12 05:44:27  -111.711192c -2.93  -2.15
iter:  13 05:45:17  -111.632969c -3.39  -2.24
iter:  14 05:46:09  -111.516076c -2.95  -2.31
iter:  15 05:46:57  -111.438637c -3.16  -2.36
iter:  16 05:47:47  -111.447056c -3.88  -2.55
iter:  17 05:48:35  -111.419166c -3.89  -2.59
iter:  18 05:49:27  -111.426575c -3.97  -2.73
iter:  19 05:50:15  -111.413145c -4.34  -2.78
iter:  20 05:51:05  -111.412343c -4.30  -2.93
iter:  21 05:51:52  -111.409898c -4.69  -3.04
iter:  22 05:52:42  -111.408723c -5.11  -3.16
iter:  23 05:53:30  -111.407853c -4.96  -3.25
iter:  24 05:54:18  -111.407877c -4.95  -3.35
iter:  25 05:55:07  -111.408015c -5.52  -3.33
iter:  26 05:55:56  -111.406766c -5.80  -3.44
iter:  27 05:56:45  -111.407082c -5.69  -3.60
iter:  28 05:57:34  -111.406764c -5.70  -3.77
iter:  29 05:58:24  -111.406688c -6.32  -3.93
iter:  30 05:59:14  -111.406423c -6.58  -4.00
iter:  31 06:00:02  -111.406314c -6.56  -4.08c
iter:  32 06:00:53  -111.406269c -6.56  -4.25c
iter:  33 06:01:45  -111.406184c -7.29  -4.47c
iter:  34 06:02:35  -111.406370c -7.58c -4.59c

Converged after 34 iterations.

Dipole moment: (1.311158, 2.494970, -0.381024) |e|*Ang

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

Kinetic:       -182.283900
Potential:      +21.874800
External:        +0.000000
XC:             +52.619740
Entropy (-ST):   -2.088620
Local:           -2.572699
--------------------------
Free energy:   -112.450679
Extrapolated:  -111.406370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39331    1.46618
  0   288     -0.37350    1.38518
  0   289     -0.34755    1.26954
  0   290     -0.31320    1.10424

  1   287     -0.37300    1.38304
  1   288     -0.35052    1.28327
  1   289     -0.31300    1.10325
  1   290     -0.27939    0.93567


Fermi level: -0.29227

No gap

Forces in eV/Ang:
  0 Pd    0.27682    0.06214    0.58521
  1 Pd    0.18938   -0.10988    0.37701
  2 Pd   -0.25612   -0.04313    0.03639
  3 Pd   -0.07683    0.18011    0.07657
  4 Au    0.02244   -0.18697   -0.53211
  5 Pd   -0.05226   -0.01367   -0.21526
  6 Pd    0.08688    0.00503    0.01134
  7 Pd   -0.02261   -0.13027   -0.04652
  8 Pd   -0.02497   -0.06937   -0.13756
  9 Pd   -0.12617    0.11674    0.13603
 10 Pd    0.00252   -0.28684   -0.03463
 11 Pd    0.15070    0.16355    0.04178
 12 Pd    0.01526   -0.24062   -0.30631
 13 Pd    0.06109    0.05617   -0.20833
 14 Pd   -0.10984   -0.04858   -0.21271
 15 Au   -0.47480   -0.24814   -0.30167
 16 Pd    0.01678   -0.00159   -0.03185
 17 Au    0.17762   -0.61211    0.01303
 18 Pd    0.27732   -0.02084    0.13398
 19 Au    0.33737   -0.30622    0.71999
 20 Pd   -0.03466    0.05939    0.05336
 21 Pd   -0.02547   -0.21416    0.12114
 22 Pd   -0.11533    0.30481    0.12261
 23 Pd   -0.04939   -0.05641   -0.03836
 24 Pd    0.02786    0.02799    0.28680
 25 Pd   -0.16895    0.02164    0.06605
 26 Au    0.02465    0.12278   -0.49382
 27 Pd    0.11957    0.01844   -0.21737
 28 Pd   -0.07384    0.00487    0.04323
 29 Pd   -0.16946   -0.01279   -0.04959
 30 Pd    0.22565    0.02877   -0.25561
 31 Pd   -0.23657    0.17097   -0.21745
 32 Pd    0.03729    0.02307   -0.44610
 33 Au   -0.08382    0.58229   -0.39504
 34 Au    0.30239    0.21225   -0.11578
 35 Pd    0.12252    0.14597    0.30998
 36 Au   -0.27342    0.15669    0.93479
 37 Pd   -0.11706    0.00233    0.03864
 38 Au    0.01285    0.12919    0.06966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307329    0.006214   10.127535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093418    2.187223   10.106714    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561787    4.025742   10.891878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784884    1.849854   10.895896    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281892    3.644988   11.654254    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479589    1.464108   11.685938    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980583    3.297820   12.527823    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174803    1.086078   12.522037    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687487    2.924012   13.332158    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882534    0.744411   13.359517    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382483    2.535896   14.161677    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602469    0.382724   14.169317    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076005    2.174150   14.953733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285756    0.005617   14.963531    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781583    1.826985   15.782319    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.539919    4.005240   15.773422    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486493    1.465315   16.619629    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297409    3.602475   16.624117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204795    1.097022   17.455437    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005633    3.266695   17.514039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891685    0.738676   18.266601    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687436    2.909532   18.273379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575866    0.396849   19.092750    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377292    2.558939   19.076653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872098    4.399222   10.097693    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647249    6.596798   10.075619    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384696    6.240544   10.838857    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.086436    5.863741   11.685727    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759344    5.496016   12.531012    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467869    5.127881   13.340956    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199629    4.765669   14.139578    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640487    6.611731   14.962620    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873041    4.398730   14.939755    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373849    6.286495   15.764086    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.104718    5.883123   16.611236    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778980    5.510125   17.473037    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.457473    5.144829   18.354744    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165358    4.763025   19.084354    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.973181    6.973922   19.087456    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:50  -130.563765  -1.23
iter:   2 06:04:39  -205.479597  -0.63  -1.56
iter:   3 06:05:29  -122.264420  -1.38  -1.22
iter:   4 06:06:18  -113.601684  -1.93  -1.79
iter:   5 06:07:07  -112.191121  -2.40  -2.14
iter:   6 06:07:56  -112.040281  -2.81  -2.31
iter:   7 06:08:47  -111.925479c -3.14  -2.36
iter:   8 06:09:37  -111.801441c -3.78  -2.47
iter:   9 06:10:28  -111.769632c -3.33  -2.63
iter:  10 06:11:17  -111.752010c -4.08  -2.79
iter:  11 06:12:11  -111.744958c -4.52  -2.90
iter:  12 06:13:01  -111.738842c -4.22  -2.99
iter:  13 06:13:51  -111.743264c -4.72  -3.18
iter:  14 06:14:40  -111.741677c -4.73  -3.20
iter:  15 06:15:29  -111.737072c -5.10  -3.17
iter:  16 06:16:19  -111.736715c -5.02  -3.50
iter:  17 06:17:08  -111.737005c -5.37  -3.71
iter:  18 06:17:57  -111.736823c -5.98  -3.77
iter:  19 06:18:48  -111.736537c -6.15  -3.82
iter:  20 06:19:38  -111.737178c -6.27  -3.91
iter:  21 06:20:28  -111.736156c -6.05  -3.81
iter:  22 06:21:18  -111.736195c -6.56  -4.01c
iter:  23 06:22:07  -111.736163c -6.71  -4.19c
iter:  24 06:22:57  -111.736230c -7.02  -4.36c
iter:  25 06:23:46  -111.736262c -7.10  -4.45c
iter:  26 06:24:35  -111.736183c -7.42c -4.52c

Converged after 26 iterations.

Dipole moment: (3.331522, 2.733783, -0.417238) |e|*Ang

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

Kinetic:       -190.683778
Potential:      +28.845363
External:        +0.000000
XC:             +53.754138
Entropy (-ST):   -2.086889
Local:           -2.608460
--------------------------
Free energy:   -112.779627
Extrapolated:  -111.736183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40331    1.45674
  0   288     -0.38206    1.36870
  0   289     -0.36373    1.28697
  0   290     -0.32226    1.08770

  1   287     -0.38144    1.36600
  1   288     -0.35648    1.25337
  1   289     -0.32452    1.09888
  1   290     -0.29174    0.93541


Fermi level: -0.30468

No gap

Forces in eV/Ang:
  0 Pd    0.16103    0.03971    0.28443
  1 Pd    0.18650   -0.07191    0.16668
  2 Pd   -0.05895    0.04563    0.00868
  3 Pd   -0.02981    0.03985    0.03295
  4 Au   -0.10220    0.03690   -0.26407
  5 Pd   -0.06418    0.01661   -0.15142
  6 Pd   -0.05211   -0.00255    0.01256
  7 Pd   -0.02830    0.02507    0.06126
  8 Pd    0.02935   -0.09551   -0.16712
  9 Pd    0.05816   -0.05269   -0.07261
 10 Pd    0.03646    0.02922   -0.14213
 11 Pd    0.05858   -0.00579   -0.24125
 12 Pd    0.02202    0.05431   -0.04602
 13 Pd   -0.01230    0.02346   -0.08083
 14 Pd   -0.19996    0.10721   -0.09810
 15 Au    0.10797    0.17259    0.17395
 16 Pd    0.04295    0.03094    0.02883
 17 Au   -0.00122    0.25267   -0.06199
 18 Pd    0.19273   -0.06968    0.09789
 19 Au    0.10200    0.12280    0.26967
 20 Pd    0.06013   -0.14767    0.09369
 21 Pd    0.09662   -0.04898    0.04415
 22 Pd   -0.06988    0.01942    0.02670
 23 Pd   -0.04386    0.00963    0.00082
 24 Pd    0.00756   -0.01317    0.12392
 25 Pd    0.03629   -0.03119    0.08114
 26 Au   -0.03581    0.01390   -0.18458
 27 Pd   -0.13083   -0.05180   -0.08759
 28 Pd    0.00435    0.02940   -0.00880
 29 Pd    0.07582   -0.02607   -0.15191
 30 Pd   -0.05481   -0.02912   -0.09635
 31 Pd   -0.10429   -0.02853    0.00739
 32 Pd   -0.13463   -0.02583    0.00226
 33 Au   -0.07480   -0.31655    0.16878
 34 Au   -0.00434   -0.20137   -0.02252
 35 Pd    0.10921   -0.01954    0.14757
 36 Au   -0.02744    0.03972    0.17755
 37 Pd   -0.10224    0.06643   -0.14052
 38 Au   -0.05380    0.07101    0.06560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332409    0.012243   10.174282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119127    2.176373   10.134975    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548669    4.029756   10.893777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779590    1.858899   10.901534    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271013    3.644367   11.611138    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471070    1.465621   11.663500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976955    3.297662   12.529518    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171057    1.085573   12.527717    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690140    2.911548   13.309937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885840    0.741477   13.354843    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386632    2.531875   14.144874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612865    0.386235   14.143353    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078860    2.174115   14.940787    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285932    0.009673   14.949177    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.756388    1.837760   15.765920    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.539940    4.018264   15.785237    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491731    1.468740   16.622050    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301790    3.615213   16.617503    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233439    1.088685   17.469811    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.025640    3.272665   17.562560    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897539    0.723643   18.278454    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697613    2.898598   18.281406    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565104    0.406776   19.098859    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371122    2.558583   19.075769    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873654    4.398459   10.118870    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647018    6.593855   10.086388    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381311    6.245223   10.805620    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074821    5.858407   11.670386    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757953    5.499434   12.531125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472053    5.124635   13.322676    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199227    4.763138   14.122283    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622786    6.612884   14.957918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858906    4.396422   14.928662    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.363338    6.265842   15.772947    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.111922    5.865962   16.605769    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794331    5.511648   17.497452    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.447445    5.153264   18.398408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150927    4.770526   19.069594    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.967481    6.985162   19.096577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:25:50  -123.465102  -1.65
iter:   2 06:26:41  -176.460365  -0.86  -1.68
iter:   3 06:27:33  -119.705826  -1.55  -1.32
iter:   4 06:28:24  -113.269349  -2.13  -1.89
iter:   5 06:29:14  -112.149444  -2.64  -2.29
iter:   6 06:30:03  -112.063265  -3.54  -2.47
iter:   7 06:30:52  -111.937496c -3.01  -2.55
iter:   8 06:31:43  -111.872681c -4.19  -2.67
iter:   9 06:32:34  -111.857990c -3.93  -2.85
iter:  10 06:33:22  -111.852027c -4.21  -3.02
iter:  11 06:34:14  -111.849860c -4.63  -3.12
iter:  12 06:35:04  -111.851272c -5.00  -3.19
iter:  13 06:35:53  -111.846219c -4.80  -3.23
iter:  14 06:36:43  -111.845724c -5.32  -3.40
iter:  15 06:37:34  -111.845326c -5.66  -3.53
iter:  16 06:38:25  -111.845207c -5.54  -3.63
iter:  17 06:39:16  -111.845325c -5.66  -3.89
iter:  18 06:40:05  -111.844905c -6.10  -3.93
iter:  19 06:40:56  -111.845175c -6.16  -3.81
iter:  20 06:41:49  -111.844945c -6.68  -4.08c
iter:  21 06:42:40  -111.844883c -6.55  -4.21c
iter:  22 06:43:30  -111.844821c -6.96  -4.33c
iter:  23 06:44:21  -111.844873c -7.12  -4.42c
iter:  24 06:45:12  -111.845029c -6.98  -4.60c
iter:  25 06:46:02  -111.844875c -7.49c -4.56c

Converged after 25 iterations.

Dipole moment: (3.247947, 1.246726, -0.243805) |e|*Ang

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

Kinetic:       -193.813152
Potential:      +31.410649
External:        +0.000000
XC:             +54.178903
Entropy (-ST):   -2.078699
Local:           -2.581925
--------------------------
Free energy:   -112.884225
Extrapolated:  -111.844875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41142    1.45620
  0   288     -0.38778    1.35773
  0   289     -0.37267    1.29017
  0   290     -0.33155    1.09286

  1   287     -0.38624    1.35102
  1   288     -0.36386    1.24934
  1   289     -0.33355    1.10277
  1   290     -0.30123    0.94162


Fermi level: -0.31292

No gap

Forces in eV/Ang:
  0 Pd    0.06838    0.01686    0.05107
  1 Pd    0.10800   -0.03790    0.03798
  2 Pd    0.01888    0.05296   -0.05633
  3 Pd    0.02411   -0.03712   -0.03407
  4 Au   -0.06766    0.02736   -0.16533
  5 Pd   -0.01663    0.02302   -0.12893
  6 Pd   -0.07753    0.01671    0.03667
  7 Pd   -0.01521    0.08821    0.11045
  8 Pd    0.04593    0.03587    0.04720
  9 Pd    0.06028   -0.08425   -0.06013
 10 Pd   -0.01677    0.12342   -0.07005
 11 Pd   -0.04598   -0.05782   -0.03712
 12 Pd   -0.05167    0.08603    0.08917
 13 Pd   -0.07317    0.00376    0.03781
 14 Pd    0.01125   -0.00889    0.02351
 15 Au    0.03073    0.03173    0.03120
 16 Pd   -0.00169   -0.05835   -0.04435
 17 Au    0.02951    0.04085   -0.03036
 18 Pd    0.01242    0.04427    0.01858
 19 Au    0.00042    0.07173    0.12754
 20 Pd    0.07804   -0.05902    0.03604
 21 Pd    0.07794   -0.00781   -0.00386
 22 Pd    0.01185   -0.06658   -0.01829
 23 Pd    0.01661    0.02526   -0.03583
 24 Pd   -0.01091   -0.01428    0.02991
 25 Pd    0.10448   -0.04874    0.05344
 26 Au   -0.02529   -0.02209   -0.12755
 27 Pd   -0.14777   -0.06997   -0.00447
 28 Pd   -0.00857    0.00389    0.02772
 29 Pd    0.06835    0.00015   -0.05937
 30 Pd   -0.12059    0.00539   -0.09359
 31 Pd    0.01782   -0.07283    0.02482
 32 Pd   -0.00731   -0.02613    0.07987
 33 Au    0.00463   -0.05084    0.00186
 34 Au    0.02972   -0.01350    0.00034
 35 Pd    0.00042   -0.04057    0.09535
 36 Au    0.00969   -0.01598    0.11838
 37 Pd   -0.06674    0.07636   -0.07310
 38 Au   -0.07453    0.02238   -0.00953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353786    0.017395   10.204008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145426    2.166048   10.154202    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.544072    4.038221   10.886818    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780359    1.858681   10.899466    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257853    3.646056   11.567002    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465190    1.469273   11.635091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965598    3.300036   12.535439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167353    1.096550   12.544893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697325    2.911574   13.307456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894218    0.729723   13.346116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385718    2.544970   14.128708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611546    0.380975   14.129491    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072672    2.183774   14.945705    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276244    0.012215   14.947347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748058    1.839729   15.761300    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.539276    4.024671   15.790579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493491    1.461622   16.616252    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309391    3.618954   16.611027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248109    1.091856   17.478872    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.036237    3.281684   17.605199    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910298    0.710658   18.288265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711958    2.891413   18.284934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561821    0.404002   19.099686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370812    2.561450   19.069964    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872941    4.396462   10.133529    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659993    6.586134   10.098428    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.376802    6.245015   10.770695    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051051    5.846805   11.662109    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755467    5.501227   12.535563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481422    5.123392   13.307356    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184346    4.763329   14.100256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.616651    6.604750   14.957502    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853346    4.392151   14.931421    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.359451    6.257612   15.772102    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.121860    5.860327   16.602688    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801031    5.507962   17.522783    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.442432    5.155589   18.440336    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135182    4.784010   19.054482    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955044    6.993623   19.099134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:20  -115.093182  -1.97
iter:   2 06:48:11  -136.096062  -1.46  -1.96
iter:   3 06:49:02  -114.797205  -2.03  -1.56
iter:   4 06:49:52  -112.263189  -2.56  -2.09
iter:   5 06:50:42  -111.956120  -3.14  -2.51
iter:   6 06:51:33  -111.974137  -3.71  -2.78
iter:   7 06:52:24  -111.912200c -4.15  -2.75
iter:   8 06:53:16  -111.901669c -4.18  -3.02
iter:   9 06:54:07  -111.900999c -4.58  -3.18
iter:  10 06:54:59  -111.899175c -5.09  -3.26
iter:  11 06:55:49  -111.898513c -5.24  -3.35
iter:  12 06:56:40  -111.897203c -5.20  -3.51
iter:  13 06:57:29  -111.899102c -5.47  -3.66
iter:  14 06:58:20  -111.897391c -5.75  -3.66
iter:  15 06:59:12  -111.897369c -6.10  -3.71
iter:  16 07:00:01  -111.897499c -6.02  -3.87
iter:  17 07:00:53  -111.897358c -6.22  -4.05c
iter:  18 07:01:42  -111.897467c -6.33  -4.08c
iter:  19 07:02:32  -111.897270c -6.77  -4.15c
iter:  20 07:03:22  -111.897424c -7.11  -4.26c
iter:  21 07:04:12  -111.897174c -6.62  -4.22c
iter:  22 07:05:03  -111.897236c -7.10  -4.41c
iter:  23 07:05:55  -111.897303c -7.43c -4.73c

Converged after 23 iterations.

Dipole moment: (2.644043, 0.180134, -0.118522) |e|*Ang

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

Kinetic:       -195.893405
Potential:      +33.050498
External:        +0.000000
XC:             +54.555902
Entropy (-ST):   -2.067828
Local:           -2.576385
--------------------------
Free energy:   -112.931217
Extrapolated:  -111.897303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42157    1.45815
  0   288     -0.39509    1.34745
  0   289     -0.38092    1.28370
  0   290     -0.34154    1.09453

  1   287     -0.39378    1.34171
  1   288     -0.37448    1.25385
  1   289     -0.34422    1.10779
  1   290     -0.30970    0.93571


Fermi level: -0.32258

No gap

Forces in eV/Ang:
  0 Pd    0.03341   -0.00414   -0.03113
  1 Pd    0.01524   -0.02964   -0.02312
  2 Pd    0.01429    0.00147   -0.05642
  3 Pd    0.07268   -0.01185   -0.01044
  4 Au   -0.01742   -0.03533   -0.10680
  5 Pd    0.00060    0.00441   -0.03791
  6 Pd   -0.00857   -0.00287    0.05989
  7 Pd   -0.01267    0.03657    0.07359
  8 Pd   -0.00872    0.04516    0.04788
  9 Pd    0.00628    0.00971    0.02086
 10 Pd   -0.05860    0.06629   -0.02233
 11 Pd   -0.04667    0.01133   -0.02895
 12 Pd    0.00908   -0.00170    0.09877
 13 Pd   -0.04698   -0.00694    0.03836
 14 Pd    0.03164   -0.03539    0.06555
 15 Au    0.03478   -0.02085    0.02847
 16 Pd   -0.00167   -0.01402   -0.06276
 17 Au   -0.02684   -0.00265   -0.00940
 18 Pd   -0.01852    0.03411   -0.00590
 19 Au   -0.00809   -0.01189    0.04088
 20 Pd    0.02448    0.01222   -0.01672
 21 Pd    0.03186    0.00340   -0.02811
 22 Pd    0.04145   -0.05912   -0.04354
 23 Pd    0.04182    0.00964   -0.03727
 24 Pd   -0.01309   -0.00063   -0.00393
 25 Pd    0.02982   -0.01951    0.01205
 26 Au    0.04805   -0.01939   -0.08362
 27 Pd   -0.05080    0.00675    0.00690
 28 Pd   -0.05460   -0.00461    0.03669
 29 Pd    0.00544    0.01535   -0.02455
 30 Pd   -0.05528    0.01015    0.00106
 31 Pd    0.02926   -0.01142    0.02918
 32 Pd    0.00066   -0.01593    0.08065
 33 Au    0.03159   -0.00160   -0.01273
 34 Au    0.01905    0.02764   -0.02194
 35 Pd   -0.02207   -0.00961    0.04127
 36 Au   -0.01181   -0.02500    0.01514
 37 Pd   -0.00946    0.04571   -0.00008
 38 Au   -0.04551    0.00442   -0.02423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367440    0.018976   10.214189    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.157671    2.157785   10.160061    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542751    4.040922   10.877692    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789792    1.858551   10.898487    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250776    3.641230   11.534910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462573    1.470937   11.619685    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961351    3.300152   12.545418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164142    1.103940   12.559895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698121    2.915889   13.310006    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897384    0.728076   13.346459    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377972    2.556297   14.119292    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606484    0.382066   14.118322    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072999    2.185489   14.958317    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267574    0.012504   14.949868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.746581    1.836857   15.766666    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.543540    4.024994   15.797313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494484    1.458584   16.606519    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308208    3.620829   16.607235    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253546    1.096024   17.482455    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.040928    3.282700   17.628762    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917479    0.707152   18.290038    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721209    2.888365   18.283165    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565090    0.396944   19.094855    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375580    2.563336   19.063271    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871218    4.395831   10.139851    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666898    6.581226   10.104568    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381991    6.243101   10.745492    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036889    5.844313   11.658615    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746992    5.501524   12.541750    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484791    5.124739   13.297578    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173410    4.764424   14.092497    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.616381    6.601655   14.960550    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850023    4.388623   14.941167    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.361274    6.252872   15.771135    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.128172    5.860451   16.597969    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801961    5.506159   17.538358    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.437835    5.154080   18.459591    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127950    4.794611   19.048799    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945002    6.998019   19.097808    ( 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 07:07:10  -112.189389  -2.50
iter:   2 07:08:01  -113.300895  -2.64  -2.46
iter:   3 07:08:51  -112.230339  -2.95  -2.20
iter:   4 07:09:40  -111.933455  -3.70  -2.48
iter:   5 07:10:31  -111.922212  -4.32  -3.11
iter:   6 07:11:21  -111.919127c -4.69  -3.15
iter:   7 07:12:12  -111.916986c -4.59  -3.33
iter:   8 07:13:00  -111.916589c -5.25  -3.43
iter:   9 07:13:52  -111.917664c -5.48  -3.58
iter:  10 07:14:43  -111.916279c -5.56  -3.62
iter:  11 07:15:33  -111.916595c -5.68  -3.71
iter:  12 07:16:23  -111.916414c -6.13  -3.93
iter:  13 07:17:12  -111.916432c -6.38  -4.04c
iter:  14 07:18:01  -111.916104c -6.25  -4.14c
iter:  15 07:18:49  -111.916138c -6.79  -4.25c
iter:  16 07:19:39  -111.916262c -7.07  -4.35c
iter:  17 07:20:30  -111.916107c -7.16  -4.33c
iter:  18 07:21:20  -111.916128c -7.29  -4.43c
iter:  19 07:22:10  -111.916133c -7.41c -4.52c

Converged after 19 iterations.

Dipole moment: (2.474234, -0.169459, -0.076352) |e|*Ang

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

Kinetic:       -197.217676
Potential:      +34.101608
External:        +0.000000
XC:             +54.793297
Entropy (-ST):   -2.062039
Local:           -2.562343
--------------------------
Free energy:   -112.947153
Extrapolated:  -111.916133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42793    1.46001
  0   288     -0.39967    1.34172
  0   289     -0.38536    1.27703
  0   290     -0.34741    1.09445

  1   287     -0.39805    1.33454
  1   288     -0.38150    1.25912
  1   289     -0.35085    1.11146
  1   290     -0.31493    0.93240


Fermi level: -0.32847

No gap

Forces in eV/Ang:
  0 Pd    0.01021   -0.00612   -0.03388
  1 Pd    0.00643   -0.02233   -0.01512
  2 Pd   -0.00436   -0.00503   -0.01505
  3 Pd    0.02378    0.01048    0.01290
  4 Au    0.02770   -0.03625   -0.03295
  5 Pd    0.02684   -0.00169    0.01103
  6 Pd   -0.00282   -0.00987    0.01647
  7 Pd   -0.00331    0.00323    0.01102
  8 Pd   -0.03069    0.04856    0.03055
  9 Pd   -0.01659    0.01859    0.01592
 10 Pd   -0.01877    0.01119   -0.00916
 11 Pd   -0.03349    0.02785   -0.00965
 12 Pd   -0.00285   -0.01817    0.06229
 13 Pd   -0.01162    0.00131    0.01080
 14 Pd    0.04002   -0.01622    0.04696
 15 Au   -0.01223   -0.00177   -0.00241
 16 Pd   -0.00441   -0.00405   -0.03681
 17 Au    0.00131   -0.00535    0.01235
 18 Pd   -0.02536    0.00907   -0.00791
 19 Au   -0.03277   -0.00590    0.00452
 20 Pd    0.00086    0.01021   -0.01878
 21 Pd    0.00414   -0.01026   -0.01070
 22 Pd    0.01935   -0.01070   -0.05344
 23 Pd    0.03468   -0.00125   -0.02123
 24 Pd   -0.01863   -0.00404    0.00163
 25 Pd   -0.00763    0.01146    0.01998
 26 Au    0.03104   -0.01722   -0.03433
 27 Pd    0.02486    0.01523    0.01175
 28 Pd   -0.03257   -0.00133    0.02149
 29 Pd   -0.03335    0.02236   -0.02564
 30 Pd   -0.00107   -0.01350    0.01268
 31 Pd    0.01453   -0.01815    0.02400
 32 Pd    0.02596   -0.00918    0.06136
 33 Au    0.02426    0.01885   -0.02527
 34 Au    0.00143    0.00786    0.00094
 35 Pd   -0.02535    0.01094   -0.00068
 36 Au   -0.01324   -0.00201   -0.02565
 37 Pd    0.02339   -0.00116    0.01516
 38 Au   -0.00791   -0.00288   -0.01525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372242    0.018724   10.213061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162073    2.152920   10.160007    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541873    4.041263   10.873832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794598    1.859805   10.899924    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252198    3.636078   11.522948    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465166    1.471220   11.617020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959553    3.298970   12.549609    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162926    1.106315   12.564920    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694697    2.922653   13.313873    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896462    0.729457   13.347874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374222    2.560681   14.115379    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601249    0.385468   14.113656    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072558    2.184250   14.968980    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264050    0.012828   14.951605    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.750577    1.834744   15.773420    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.543655    4.025923   15.799383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494294    1.457383   16.599942    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308199    3.622192   16.607668    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252157    1.097839   17.482599    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.037930    3.283200   17.635257    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919588    0.706799   18.288551    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724294    2.886314   18.281602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567952    0.393901   19.087093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380800    2.563715   19.059164    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868483    4.395053   10.141831    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667937    6.581399   10.108874    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386635    6.240445   10.735171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036079    5.845224   11.659134    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741258    5.501565   12.545718    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481901    5.127737   13.291494    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170315    4.762768   14.091911    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.617887    6.598201   14.964447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852033    4.386535   14.951436    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.364424    6.252368   15.768728    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.129497    5.860347   16.597161    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799354    5.506876   17.542165    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.435327    5.153583   18.460830    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128862    4.797102   19.048655    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.941515    6.998850   19.095846    ( 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 07:23:24  -112.174073  -3.04
iter:   2 07:24:13  -116.290707  -2.42  -2.46
iter:   3 07:25:04  -112.154320  -2.92  -1.92
iter:   4 07:25:52  -111.942903  -3.64  -2.62
iter:   5 07:26:42  -111.925110c -4.33  -3.15
iter:   6 07:27:32  -111.924357c -5.07  -3.45
iter:   7 07:28:21  -111.922811c -5.05  -3.57
iter:   8 07:29:11  -111.922729c -5.68  -3.73
iter:   9 07:30:01  -111.923135c -5.95  -3.85
iter:  10 07:30:50  -111.922639c -6.33  -3.96
iter:  11 07:31:40  -111.922701c -6.31  -4.01c
iter:  12 07:32:27  -111.922967c -6.41  -4.20c
iter:  13 07:33:17  -111.922709c -6.83  -4.13c
iter:  14 07:34:07  -111.922756c -6.95  -4.39c
iter:  15 07:34:55  -111.922656c -7.04  -4.47c
iter:  16 07:35:44  -111.922640c -7.48c -4.67c

Converged after 16 iterations.

Dipole moment: (2.475606, -0.200774, -0.070727) |e|*Ang

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

Kinetic:       -197.299138
Potential:      +34.140222
External:        +0.000000
XC:             +54.830521
Entropy (-ST):   -2.060641
Local:           -2.563924
--------------------------
Free energy:   -112.952961
Extrapolated:  -111.922640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43008    1.46026
  0   288     -0.40130    1.33969
  0   289     -0.38679    1.27403
  0   290     -0.34890    1.09150

  1   287     -0.40010    1.33437
  1   288     -0.38433    1.26259
  1   289     -0.35290    1.11129
  1   290     -0.31650    0.92988


Fermi level: -0.33055

No gap

Forces in eV/Ang:
  0 Pd   -0.00177   -0.00667   -0.01985
  1 Pd    0.01348   -0.01637   -0.01616
  2 Pd    0.00278   -0.00117   -0.01083
  3 Pd    0.01466   -0.00196    0.01417
  4 Au    0.02138    0.00094   -0.01352
  5 Pd    0.00639   -0.00540    0.00382
  6 Pd   -0.00380   -0.00561    0.01815
  7 Pd    0.00135   -0.00473    0.00004
  8 Pd   -0.02045    0.01891    0.00794
  9 Pd   -0.01074    0.01432    0.01658
 10 Pd   -0.00541    0.00627   -0.00220
 11 Pd   -0.01424    0.01160   -0.01834
 12 Pd    0.00748   -0.01843    0.01974
 13 Pd   -0.00662   -0.00297    0.00365
 14 Pd    0.00589   -0.00624    0.01585
 15 Au    0.00648    0.00358   -0.00284
 16 Pd    0.00970    0.01099   -0.01982
 17 Au   -0.01312   -0.00094    0.00610
 18 Pd   -0.01021   -0.00926    0.00282
 19 Au   -0.00324   -0.01373    0.00714
 20 Pd   -0.00975    0.00206   -0.00538
 21 Pd   -0.00517   -0.00206    0.00610
 22 Pd    0.00523    0.00096   -0.03226
 23 Pd    0.01299    0.00089   -0.00930
 24 Pd   -0.01071   -0.00461   -0.00027
 25 Pd    0.00551    0.00217    0.01835
 26 Au    0.01760   -0.00978   -0.02177
 27 Pd    0.01154    0.00885    0.00268
 28 Pd   -0.01900    0.00081    0.01571
 29 Pd   -0.01026    0.01394   -0.02569
 30 Pd    0.00731   -0.00586   -0.00430
 31 Pd   -0.00035    0.00373    0.01047
 32 Pd   -0.00679   -0.00765    0.02343
 33 Au    0.00753    0.00064   -0.03170
 34 Au   -0.00461    0.00648   -0.00138
 35 Pd   -0.00899    0.00804    0.01034
 36 Au    0.00107    0.00236   -0.02402
 37 Pd    0.00468   -0.00170    0.02287
 38 Au    0.00854    0.00016    0.00426

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.452    16.451   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.812    92.812   1.3% ||
Hamiltonian:                                13.603     0.059   0.0% |
 Atomic:                                     2.789     1.865   0.0% |
  XC Correction:                             0.924     0.924   0.0% |
 Calculate atomic Hamiltonians:              6.397     6.397   0.1% |
 Communicate:                                0.088     0.088   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.225     4.225   0.1% |
LCAO initialization:                        60.215     0.411   0.0% |
 LCAO eigensolver:                           5.120     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          4.724     4.724   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              53.210    53.210   0.7% |
 Set positions (LCAO WFS):                   1.474     0.371   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.695     0.695   0.0% |
  ST tci:                                    0.314     0.314   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.433     0.433   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                7138.436   345.440   4.7% |-|
 Davidson:                                5991.059  1306.841  17.8% |------|
  Apply H:                                 489.181   479.724   6.5% |--|
   HMM T:                                    9.457     9.457   0.1% |
  Subspace diag:                           993.088     0.040   0.0% |
   calc_h_matrix:                          678.827   189.973   2.6% ||
    Apply H:                               488.855   478.984   6.5% |--|
     HMM T:                                  9.871     9.871   0.1% |
   diagonalize:                             17.574    17.574   0.2% |
   rotate_psi:                             296.647   296.647   4.0% |-|
  calc. matrices:                         2181.050  1207.309  16.4% |------|
   Apply H:                                973.741   954.638  13.0% |----|
    HMM T:                                  19.103    19.103   0.3% |
  diagonalize:                             410.493   410.493   5.6% |-|
  rotate_psi:                              610.406   610.406   8.3% |--|
 Density:                                  462.099     0.007   0.0% |
  Atomic density matrices:                   1.433     1.433   0.0% |
  Mix:                                     184.747   184.747   2.5% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          275.783   275.777   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              316.219     1.535   0.0% |
  Atomic:                                   54.067    31.746   0.4% |
   XC Correction:                           22.321    22.321   0.3% |
  Calculate atomic Hamiltonians:           155.075   155.075   2.1% ||
  Communicate:                               4.189     4.189   0.1% |
  Poisson:                                   1.099     1.099   0.0% |
  XC 3D grid:                              100.255   100.255   1.4% ||
 Orthonormalize:                            23.619     0.003   0.0% |
  calc_s_matrix:                             3.998     3.998   0.1% |
  inverse-cholesky:                          0.309     0.309   0.0% |
  projections:                              12.910    12.910   0.2% |
  rotate_psi_s:                              6.399     6.399   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.326    35.326   0.5% |
-------------------------------------------------------------------
Total:                                              7357.309 100.0%

Memory usage: 956.02 MiB
Date: Mon Mar 27 07:35:59 2023
