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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 03:01:03 2023
Arch:   x86_64
Pid:    82788
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: 174.30 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

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

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

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:02:55  -139.754568
iter:   2 03:03:29  -130.448738  -1.36  -1.21
iter:   3 03:04:02  -132.422272  -1.28  -1.27
iter:   4 03:04:37  -146.948876  -0.78  -1.29
iter:   5 03:05:12  -121.813301  -0.85  -1.34
iter:   6 03:05:47  -111.883766  -1.74  -1.76
iter:   7 03:06:21  -110.890754  -2.23  -1.82
iter:   8 03:06:56  -111.001802  -2.32  -1.84
iter:   9 03:07:31  -109.262015  -2.23  -1.84
iter:  10 03:08:07  -108.440959  -2.60  -2.00
iter:  11 03:08:42  -108.472747  -2.53  -2.06
iter:  12 03:09:16  -108.353143c -2.94  -2.16
iter:  13 03:09:50  -108.520074c -3.17  -2.22
iter:  14 03:10:24  -108.577974c -3.38  -2.25
iter:  15 03:10:58  -108.212012  -2.82  -2.25
iter:  16 03:11:34  -108.180218  -3.36  -2.57
iter:  17 03:12:08  -108.171841c -4.07  -2.85
iter:  18 03:12:42  -108.158041c -3.76  -2.91
iter:  19 03:13:17  -108.158120c -4.35  -3.14
iter:  20 03:13:51  -108.159128c -4.97  -3.20
iter:  21 03:14:25  -108.158487c -5.26  -3.19
iter:  22 03:15:00  -108.157324c -4.94  -3.29
iter:  23 03:15:35  -108.157283c -5.51  -3.46
iter:  24 03:16:10  -108.156760c -5.34  -3.56
iter:  25 03:16:44  -108.157098c -5.95  -3.78
iter:  26 03:17:19  -108.157029c -6.25  -3.89
iter:  27 03:17:56  -108.157138c -6.10  -3.91
iter:  28 03:18:30  -108.157111c -6.41  -3.89
iter:  29 03:19:04  -108.157099c -6.84  -4.22c
iter:  30 03:19:39  -108.157057c -7.13  -4.34c
iter:  31 03:20:14  -108.157055c -7.10  -4.49c
iter:  32 03:20:48  -108.156981c -7.40c -4.56c

Converged after 32 iterations.

Dipole moment: (-0.003433, -0.401239, 0.042527) |e|*Ang

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

Kinetic:       -171.101020
Potential:      +10.515269
External:        +0.000000
XC:             +56.467834
Entropy (-ST):   -2.165294
Local:           -2.956415
--------------------------
Free energy:   -109.239627
Extrapolated:  -108.156981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.49579    1.47021
  0   285     -0.46640    1.34819
  0   286     -0.44369    1.24478
  0   287     -0.40756    1.06911

  1   284     -0.47399    1.38111
  1   285     -0.45816    1.31150
  1   286     -0.42913    1.17521
  1   287     -0.39939    1.02832


Fermi level: -0.39372

No gap

Forces in eV/Ang:
  0 Pd    0.25639    0.05355    0.60861
  1 Pd    0.17157   -0.08941    0.31803
  2 Pd   -0.17437    0.04535    0.01418
  3 Pd    0.02241    0.15293   -0.02951
  4 Au    0.03419    0.08902   -0.79855
  5 Pd   -0.16351   -0.19308   -0.35173
  6 Pd    0.00810    0.08498   -0.20092
  7 Pd   -0.10941   -0.19863   -0.21785
  8 Pd    0.01403   -0.04043   -0.31951
  9 Au    0.10281    0.05173   -0.20053
 10 Au   -0.00471   -0.32626   -0.05310
 11 Pd    0.08201   -0.19021    0.09995
 12 Pd   -0.00574   -0.00964   -0.05006
 13 Pd   -0.18358   -0.01024   -0.01988
 14 Pd    0.03677   -0.08058    0.18842
 15 Au   -0.10246   -0.09035    0.20637
 16 Pd   -0.01149   -0.36793    0.24907
 17 Au    0.34886    0.02706    0.43327
 18 Pd    0.01667   -0.05690    0.38934
 19 Pd    0.13069   -0.05373    0.43431
 20 Pd    0.04570    0.04442    0.04429
 21 Pd   -0.02936   -0.14553    0.08333
 22 Pd    0.00616    0.02887   -0.27306
 23 Pd   -0.17790   -0.03682   -0.30492
 24 Pd    0.00114   -0.00856    0.27760
 25 Pd   -0.06781   -0.04788   -0.01110
 26 Pd    0.01161    0.11110   -0.11837
 27 Pd   -0.03520    0.04341   -0.29699
 28 Pd   -0.13958   -0.16354   -0.31185
 29 Pd    0.09732    0.06496   -0.17811
 30 Pd    0.09593    0.34869   -0.08580
 31 Au   -0.03241    0.32497    0.15545
 32 Au   -0.36105   -0.10947   -0.07412
 33 Pd    0.25391    0.30655   -0.00699
 34 Pd    0.09638    0.28577    0.38374
 35 Pd   -0.06156    0.04277    0.32844
 36 Pd    0.01118    0.13129    0.13444
 37 Pd   -0.18588   -0.01837   -0.46489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305287    0.005355   10.129875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091638    2.189271   10.100817    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569963    4.034590   10.889657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794808    1.847136   10.885288    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283067    3.672588   11.627609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468465    1.446167   11.672291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972707    3.305815   12.506597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166123    1.079243   12.504905    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691387    2.926906   13.313964    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905432    0.737910   13.325862    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381761    2.531954   14.159830    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595600    0.347347   14.175135    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073907    2.197248   14.979359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261290   -0.001024   14.982377    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796244    1.823785   15.822432    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.577154    4.021020   15.824227    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483666    1.428682   16.647723    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314534    3.666393   16.666142    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178732    1.093416   17.480974    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984966    3.291944   17.485471    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899721    0.737179   18.265695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687047    2.916396   18.269598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588016    0.369255   19.053185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364442    2.560899   19.049999    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869427    4.395567   10.096774    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657364    6.589848   10.067904    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383393    6.239376   10.876402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070960    5.866239   11.677765    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752771    5.479175   12.495504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494548    5.135657   13.328104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186658    4.797661   14.156560    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.660904    6.627132   14.999910    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.833208    4.385476   14.976953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407623    6.258922   15.802891    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084118    5.890475   16.661189    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760573    5.499807   17.474884    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485933    5.142289   18.274709    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158477    4.760955   19.034002    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:21:53  -116.980127  -1.31
iter:   2 03:22:35  -134.290250  -1.25  -1.75
iter:   3 03:23:11  -114.214495  -1.59  -1.53
iter:   4 03:23:46  -109.896287  -2.35  -1.87
iter:   5 03:24:25  -108.845775  -2.66  -2.16
iter:   6 03:25:07  -108.556022  -3.28  -2.34
iter:   7 03:25:48  -108.506750  -3.30  -2.57
iter:   8 03:26:29  -108.480760c -3.83  -2.64
iter:   9 03:27:12  -108.469486c -3.69  -2.73
iter:  10 03:27:52  -108.453674c -4.25  -2.82
iter:  11 03:28:33  -108.450096c -4.65  -2.99
iter:  12 03:29:13  -108.446638c -4.46  -3.06
iter:  13 03:29:53  -108.448360c -4.54  -3.24
iter:  14 03:30:33  -108.447548c -5.08  -3.30
iter:  15 03:31:12  -108.446953c -5.40  -3.44
iter:  16 03:32:02  -108.446155c -5.34  -3.50
iter:  17 03:32:52  -108.446434c -5.21  -3.58
iter:  18 03:33:34  -108.445656c -5.55  -3.63
iter:  19 03:34:14  -108.445601c -6.05  -3.83
iter:  20 03:34:53  -108.445475c -5.96  -3.90
iter:  21 03:35:33  -108.445438c -6.55  -4.02c
iter:  22 03:36:12  -108.445493c -6.65  -4.06c
iter:  23 03:36:52  -108.445466c -6.83  -4.15c
iter:  24 03:37:32  -108.445636c -6.41  -4.21c
iter:  25 03:38:13  -108.445623c -6.90  -4.43c
iter:  26 03:38:52  -108.445607c -7.02  -4.56c
iter:  27 03:39:32  -108.445636c -7.30  -4.57c
iter:  28 03:40:12  -108.445559c -7.46c -4.36c

Converged after 28 iterations.

Dipole moment: (0.887292, -0.105372, 0.006755) |e|*Ang

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

Kinetic:       -175.888427
Potential:      +14.563231
External:        +0.000000
XC:             +56.915808
Entropy (-ST):   -2.158645
Local:           -2.956849
--------------------------
Free energy:   -109.524882
Extrapolated:  -108.445559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50415    1.47367
  0   285     -0.47407    1.34909
  0   286     -0.45299    1.25335
  0   287     -0.41086    1.04830

  1   284     -0.48227    1.38454
  1   285     -0.46293    1.29922
  1   286     -0.43243    1.15494
  1   287     -0.40123    1.00017


Fermi level: -0.40119

No gap

Forces in eV/Ang:
  0 Pd    0.15104    0.00923    0.23705
  1 Pd    0.17110   -0.08273    0.09564
  2 Pd   -0.01094    0.03457   -0.06356
  3 Pd    0.03176    0.03883   -0.12026
  4 Au   -0.08626   -0.01414   -0.35826
  5 Pd   -0.08974   -0.01049   -0.21044
  6 Pd   -0.14431    0.01053    0.00561
  7 Pd   -0.04339    0.03798    0.07509
  8 Pd    0.07431    0.01549    0.00068
  9 Au   -0.02259    0.00475   -0.00509
 10 Au    0.03215    0.11826   -0.05068
 11 Pd   -0.02322    0.00065   -0.05666
 12 Pd   -0.08891    0.01142   -0.04868
 13 Pd    0.06995   -0.04155    0.02720
 14 Pd    0.02691    0.06078   -0.02029
 15 Au    0.06104    0.03723   -0.02160
 16 Pd    0.11757    0.03181   -0.02888
 17 Au    0.02935   -0.03565   -0.25080
 18 Pd    0.05192   -0.02509    0.26852
 19 Pd    0.15908   -0.03009    0.25745
 20 Pd    0.00494   -0.01695    0.12757
 21 Pd   -0.02750   -0.02870    0.09969
 22 Pd   -0.03877    0.02503   -0.00727
 23 Pd   -0.16260   -0.03763   -0.08215
 24 Pd   -0.02069   -0.04612    0.02555
 25 Pd    0.08107   -0.04940   -0.04965
 26 Pd   -0.02946    0.06895   -0.14536
 27 Pd   -0.14278   -0.03066   -0.11766
 28 Pd   -0.01390    0.03566    0.08482
 29 Pd    0.02954   -0.07792    0.02350
 30 Pd   -0.12895   -0.03707   -0.08340
 31 Au   -0.09153   -0.11173   -0.00878
 32 Au    0.01970    0.02328    0.07520
 33 Pd   -0.00756   -0.12230   -0.02364
 34 Pd    0.21975    0.08417    0.20950
 35 Pd   -0.01056   -0.01503    0.15389
 36 Pd   -0.06754    0.10039    0.02283
 37 Pd   -0.07882    0.06072   -0.06585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331001    0.007980   10.175968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117460    2.176605   10.121431    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563767    4.040105   10.882232    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799339    1.856167   10.869673    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273406    3.673325   11.561321    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452877    1.439505   11.636618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955178    3.309474   12.501699    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157742    1.078391   12.508083    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700919    2.927687   13.305160    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905514    0.739934   13.319658    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385586    2.537428   14.152117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595025    0.342137   14.170943    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062809    2.198385   14.971977    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264790   -0.006420   14.985170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800577    1.829021   15.825176    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581814    4.023087   15.827310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497811    1.422361   16.651097    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.327849    3.662760   16.647337    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185583    1.088747   17.524838    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008172    3.286747   17.529225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901600    0.736329   18.282621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682848    2.908816   18.284180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583417    0.373137   19.044695    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339489    2.555245   19.031411    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866913    4.389655   10.107638    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665452    6.582439   10.061488    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380092    6.250949   10.855227    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052415    5.863675   11.655028    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747178    5.479014   12.497265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500889    5.127877   13.326041    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173461    4.802799   14.143913    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648742    6.622425   15.003154    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.825589    4.385295   14.984143    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413756    6.252403   15.799788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113835    5.908779   16.697638    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757562    5.499147   17.502952    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477935    5.158292   18.281258    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143609    4.767914   19.012969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:41:12  -111.495579  -1.74
iter:   2 03:41:52  -123.354299  -1.61  -1.97
iter:   3 03:42:31  -110.424901  -2.01  -1.68
iter:   4 03:43:12  -108.976629  -2.72  -2.12
iter:   5 03:43:52  -108.629288  -3.21  -2.41
iter:   6 03:44:31  -108.592111  -3.81  -2.68
iter:   7 03:45:09  -108.575280c -4.10  -2.84
iter:   8 03:45:44  -108.565547c -4.10  -2.96
iter:   9 03:46:19  -108.563013c -4.39  -3.12
iter:  10 03:46:53  -108.562416c -4.95  -3.26
iter:  11 03:47:28  -108.563265c -4.68  -3.34
iter:  12 03:48:03  -108.560010c -5.23  -3.38
iter:  13 03:48:37  -108.560458c -5.58  -3.56
iter:  14 03:49:11  -108.560326c -5.79  -3.71
iter:  15 03:49:45  -108.560050c -5.52  -3.71
iter:  16 03:50:21  -108.560005c -6.07  -3.94
iter:  17 03:50:56  -108.559913c -6.11  -3.98
iter:  18 03:51:31  -108.559940c -6.67  -4.08c
iter:  19 03:52:07  -108.559752c -6.42  -4.20c
iter:  20 03:52:44  -108.559856c -6.93  -4.26c
iter:  21 03:53:17  -108.559822c -6.88  -4.31c
iter:  22 03:53:50  -108.559850c -7.23  -4.53c
iter:  23 03:54:25  -108.559879c -7.32  -4.65c
iter:  24 03:55:01  -108.559862c -7.68c -4.72c

Converged after 24 iterations.

Dipole moment: (1.140009, 0.234633, -0.031723) |e|*Ang

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

Kinetic:       -179.665188
Potential:      +17.614277
External:        +0.000000
XC:             +57.518143
Entropy (-ST):   -2.136499
Local:           -2.958845
--------------------------
Free energy:   -109.628112
Extrapolated:  -108.559862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51654    1.47783
  0   285     -0.48454    1.34535
  0   286     -0.46574    1.26003
  0   287     -0.42112    1.04300

  1   284     -0.49516    1.39120
  1   285     -0.47236    1.29063
  1   286     -0.44484    1.16024
  1   287     -0.40635    0.96919


Fermi level: -0.41251

No gap

Forces in eV/Ang:
  0 Pd    0.08566   -0.01620   -0.02618
  1 Pd    0.11546   -0.08365   -0.03403
  2 Pd    0.01222    0.04268   -0.06351
  3 Pd    0.02981   -0.00021   -0.05287
  4 Au   -0.10927   -0.05004   -0.17329
  5 Pd   -0.01477    0.07322   -0.07418
  6 Pd   -0.07156    0.02268    0.11279
  7 Pd   -0.02316    0.08727    0.17099
  8 Pd   -0.00980    0.00998    0.03183
  9 Au   -0.02234    0.00783    0.03370
 10 Au   -0.02922    0.04030   -0.14767
 11 Pd   -0.00406    0.08404   -0.07340
 12 Pd    0.03254   -0.03094    0.04970
 13 Pd   -0.00060   -0.01254    0.02266
 14 Pd   -0.02136   -0.01127   -0.02538
 15 Au    0.01303    0.01911    0.02822
 16 Pd    0.05224    0.05766   -0.14432
 17 Au    0.05891   -0.00579   -0.12267
 18 Pd    0.09888    0.06177    0.13817
 19 Pd    0.01240   -0.01290    0.09233
 20 Pd   -0.00974   -0.04834    0.04465
 21 Pd    0.00777    0.03053    0.03425
 22 Pd   -0.04919   -0.00149    0.04385
 23 Pd   -0.06848    0.05306   -0.02489
 24 Pd   -0.00439   -0.02250   -0.03094
 25 Pd    0.10513   -0.04451   -0.00287
 26 Pd   -0.06248    0.02208   -0.09221
 27 Pd   -0.12821   -0.05207    0.03927
 28 Pd   -0.00884    0.03843    0.09156
 29 Pd   -0.01111   -0.01433   -0.05041
 30 Pd   -0.01350   -0.05085   -0.07275
 31 Au    0.01014   -0.03068    0.03897
 32 Au    0.00345   -0.03698    0.10040
 33 Pd   -0.02679   -0.06727   -0.00983
 34 Pd    0.10314   -0.03239    0.05638
 35 Pd    0.06207   -0.03824    0.08951
 36 Pd   -0.03588    0.00053   -0.02850
 37 Pd   -0.08306    0.01314    0.01469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358377    0.007399   10.199892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148015    2.157363   10.129477    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560301    4.049559   10.869866    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806040    1.862192   10.855086    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253478    3.667419   11.495707    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441871    1.444947   11.605591    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937632    3.315821   12.513776    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149108    1.088107   12.531909    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703267    2.928827   13.301231    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903868    0.742799   13.319051    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382451    2.540108   14.125507    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595591    0.349847   14.159755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063517    2.193880   14.975979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262868   -0.010578   14.989382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799561    1.827883   15.825546    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583829    4.025264   15.836381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511036    1.422525   16.634409    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.347988    3.660954   16.628739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203716    1.095521   17.569487    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021138    3.281861   17.567536    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901597    0.729317   18.296691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681946    2.908144   18.296428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574194    0.374877   19.043538    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.316401    2.560649   19.015273    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865302    4.383795   10.111765    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683567    6.571941   10.058420    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369406    6.260656   10.830937    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025002    5.855419   11.647347    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741291    5.482066   12.506688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503257    5.123832   13.314421    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168023    4.802907   14.126419    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645132    6.621499   15.013068    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.817019    4.377640   15.001078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416320    6.244829   15.796973    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142673    5.915648   16.726766    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764932    5.493737   17.533056    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469560    5.166706   18.281661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121962    4.772265   18.999255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:55:53  -110.071837  -1.83
iter:   2 03:56:29  -109.276118  -2.14  -2.11
iter:   3 03:57:05  -108.913761  -2.93  -2.35
iter:   4 03:57:41  -108.851506  -3.36  -2.41
iter:   5 03:58:17  -108.643061c -3.76  -2.47
iter:   6 03:58:51  -108.636040c -4.11  -2.93
iter:   7 03:59:26  -108.630890c -4.25  -3.02
iter:   8 04:00:02  -108.628619c -4.37  -3.16
iter:   9 04:00:38  -108.629632c -4.87  -3.28
iter:  10 04:01:13  -108.637448c -4.85  -3.35
iter:  11 04:01:49  -108.626295c -4.90  -3.11
iter:  12 04:02:25  -108.626364c -5.19  -3.48
iter:  13 04:03:01  -108.626005c -5.68  -3.69
iter:  14 04:03:36  -108.625818c -5.67  -3.80
iter:  15 04:04:10  -108.625678c -5.74  -3.93
iter:  16 04:04:45  -108.625651c -6.31  -4.07c
iter:  17 04:05:22  -108.625739c -6.64  -4.13c
iter:  18 04:05:57  -108.625712c -6.74  -4.09c
iter:  19 04:06:32  -108.625684c -6.49  -4.26c
iter:  20 04:07:08  -108.625768c -7.03  -4.39c
iter:  21 04:07:45  -108.625712c -7.33  -4.47c
iter:  22 04:08:20  -108.625735c -7.26  -4.53c
iter:  23 04:08:54  -108.625741c -7.40  -4.73c
iter:  24 04:09:28  -108.625727c -7.88c -4.70c

Converged after 24 iterations.

Dipole moment: (0.522097, 0.482097, -0.058892) |e|*Ang

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

Kinetic:       -183.784441
Potential:      +21.001318
External:        +0.000000
XC:             +58.168898
Entropy (-ST):   -2.111526
Local:           -2.955739
--------------------------
Free energy:   -109.681490
Extrapolated:  -108.625727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53068    1.48225
  0   285     -0.49786    1.34679
  0   286     -0.47977    1.26487
  0   287     -0.43274    1.03619

  1   284     -0.51044    1.40086
  1   285     -0.48303    1.27995
  1   286     -0.45978    1.16974
  1   287     -0.41651    0.95505


Fermi level: -0.42550

No gap

Forces in eV/Ang:
  0 Pd    0.04179   -0.02065   -0.06138
  1 Pd    0.02589   -0.05367   -0.02204
  2 Pd   -0.03283    0.01788   -0.04787
  3 Pd    0.01672   -0.00112    0.02507
  4 Au    0.00113   -0.06569   -0.06260
  5 Pd    0.04309    0.03149   -0.01704
  6 Pd   -0.01262    0.00609    0.04253
  7 Pd    0.02333    0.00925    0.02481
  8 Pd   -0.07739    0.04353    0.02921
  9 Au   -0.01717    0.00248    0.01380
 10 Au   -0.02345    0.08067   -0.05149
 11 Pd   -0.03135    0.04465   -0.05560
 12 Pd    0.01336   -0.05112    0.09347
 13 Pd   -0.00514   -0.00581    0.05633
 14 Pd    0.00900   -0.03228    0.01917
 15 Au    0.01951   -0.02277   -0.03347
 16 Pd    0.01107    0.02418   -0.08299
 17 Au    0.00008   -0.00604   -0.06949
 18 Pd    0.03208    0.05820    0.02952
 19 Pd   -0.04426    0.00927    0.00892
 20 Pd    0.01947   -0.01745    0.01221
 21 Pd    0.00574    0.00244   -0.01890
 22 Pd   -0.00641    0.00351   -0.00344
 23 Pd    0.01072    0.06356   -0.01387
 24 Pd   -0.01130    0.01322    0.00349
 25 Pd    0.01782    0.00238    0.04481
 26 Pd   -0.01016   -0.00078   -0.03037
 27 Pd   -0.03320   -0.00821    0.03704
 28 Pd   -0.03002    0.01945    0.05612
 29 Pd   -0.02008    0.03605   -0.03881
 30 Pd   -0.00838   -0.03650   -0.02516
 31 Au    0.00655   -0.05454    0.04512
 32 Au    0.04475    0.00908    0.09186
 33 Pd    0.02647   -0.01016   -0.02771
 34 Pd   -0.00693   -0.00246   -0.03838
 35 Pd    0.04359   -0.01969    0.02731
 36 Pd    0.01805   -0.05558   -0.03067
 37 Pd   -0.06261   -0.01014    0.07775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373114    0.005029   10.203714    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.161040    2.144694   10.131505    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554018    4.054602   10.860296    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810175    1.864770   10.853626    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248600    3.657963   11.464183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443050    1.448846   11.591981    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930550    3.318621   12.520660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149120    1.090556   12.539688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694633    2.934711   13.302207    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901646    0.744114   13.319387    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379097    2.550648   14.112222    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591831    0.356103   14.150054    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064261    2.186317   14.988140    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261500   -0.012796   14.997864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801103    1.823662   15.829087    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586922    4.022623   15.834934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516656    1.423777   16.621272    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.354804    3.659510   16.615357    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212468    1.103889   17.588549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020879    3.281334   17.582722    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904503    0.725636   18.303119    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681977    2.907032   18.298295    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570979    0.376201   19.041006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309802    2.569403   19.007101    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863230    4.383670   10.115182    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690272    6.569134   10.062960    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365546    6.264159   10.819296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012903    5.852511   11.647220    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735057    5.484656   12.515087    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502112    5.127150   13.306063    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164778    4.799907   14.117869    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643877    6.614824   15.021939    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.819037    4.376825   15.017133    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421857    6.242337   15.792409    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.151168    5.919647   16.732905    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771660    5.490110   17.546961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469400    5.163277   18.278870    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107051    4.772490   19.002787    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:10:24  -108.866926  -2.49
iter:   2 04:10:59  -109.004917  -2.88  -2.52
iter:   3 04:11:34  -109.285883  -3.17  -2.45
iter:   4 04:12:12  -108.653760  -3.67  -2.28
iter:   5 04:12:48  -108.650868  -4.54  -3.18
iter:   6 04:13:22  -108.649649c -4.86  -3.27
iter:   7 04:13:56  -108.647589c -4.75  -3.37
iter:   8 04:14:32  -108.647421c -5.21  -3.61
iter:   9 04:15:09  -108.646952c -5.51  -3.68
iter:  10 04:15:43  -108.646914c -5.58  -3.68
iter:  11 04:16:17  -108.646758c -5.89  -3.87
iter:  12 04:16:55  -108.646450c -6.27  -4.05c
iter:  13 04:17:31  -108.646525c -6.39  -4.11c
iter:  14 04:18:07  -108.646469c -6.62  -4.26c
iter:  15 04:18:43  -108.646517c -6.69  -4.37c
iter:  16 04:19:24  -108.646473c -7.05  -4.49c
iter:  17 04:20:04  -108.646473c -7.42c -4.51c

Converged after 17 iterations.

Dipole moment: (0.323931, 0.759936, -0.090557) |e|*Ang

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

Kinetic:       -184.975134
Potential:      +21.945281
External:        +0.000000
XC:             +58.389929
Entropy (-ST):   -2.101445
Local:           -2.955826
--------------------------
Free energy:   -109.697195
Extrapolated:  -108.646473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53666    1.48493
  0   285     -0.50287    1.34560
  0   286     -0.48532    1.26612
  0   287     -0.43646    1.02839

  1   284     -0.51605    1.40226
  1   285     -0.48586    1.26862
  1   286     -0.46579    1.17326
  1   287     -0.42217    0.95698


Fermi level: -0.43078

No gap

Forces in eV/Ang:
  0 Pd   -0.00104   -0.01783   -0.04236
  1 Pd    0.00211   -0.02045   -0.01674
  2 Pd   -0.01083   -0.00349    0.00020
  3 Pd    0.01295    0.00025    0.04984
  4 Au    0.01074   -0.02188   -0.02063
  5 Pd    0.03513    0.01049    0.01878
  6 Pd    0.00337   -0.00901    0.02571
  7 Pd    0.00400   -0.01273    0.00358
  8 Pd   -0.04767    0.03023    0.00091
  9 Au   -0.02111    0.00612    0.02444
 10 Au   -0.00031    0.01210   -0.04789
 11 Pd    0.00167    0.03258   -0.04365
 12 Pd    0.02250   -0.03251    0.04562
 13 Pd   -0.01689    0.01723    0.01374
 14 Pd   -0.01106   -0.02562    0.02305
 15 Au    0.01601   -0.01401   -0.02382
 16 Pd   -0.00146    0.01375   -0.01661
 17 Au   -0.00598    0.02812    0.01270
 18 Pd   -0.00044    0.01396   -0.00301
 19 Pd   -0.04272    0.02632   -0.01270
 20 Pd    0.01782   -0.01073   -0.00920
 21 Pd   -0.00250   -0.00382   -0.04036
 22 Pd    0.02034    0.00553   -0.02765
 23 Pd    0.03097    0.02990   -0.01802
 24 Pd   -0.01876    0.01085    0.02468
 25 Pd   -0.00677    0.01102    0.04682
 26 Pd    0.01796   -0.02017    0.00302
 27 Pd    0.01377    0.02116    0.01303
 28 Pd   -0.02862    0.00932    0.02703
 29 Pd   -0.01630    0.02916   -0.05241
 30 Pd    0.02211   -0.01237   -0.00841
 31 Au    0.02139   -0.02195    0.04107
 32 Au   -0.01073   -0.01532    0.05648
 33 Pd    0.01731    0.00331   -0.01973
 34 Pd   -0.04028   -0.01200   -0.01944
 35 Pd    0.01635   -0.00113   -0.00137
 36 Pd    0.01952   -0.03866   -0.04768
 37 Pd   -0.02570   -0.01904    0.02732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378490    0.001848   10.200450    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166627    2.137359   10.130301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550676    4.055908   10.856964    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813504    1.865814   10.859234    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247778    3.651935   11.449218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447661    1.451580   11.589032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927731    3.318267   12.526634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149303    1.089993   12.543468    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685965    2.940812   13.302732    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897776    0.745408   13.323029    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378269    2.556373   14.100870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590815    0.362756   14.140471    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067087    2.179568   14.997822    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259259   -0.011324   15.002477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800105    1.819269   15.833116    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590576    4.020234   15.831043    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519075    1.426520   16.614559    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.356238    3.662809   16.611101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215547    1.108219   17.595897    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015971    3.284663   17.587381    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907859    0.722803   18.304717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681445    2.906057   18.293935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572527    0.377543   19.036458    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310925    2.575985   19.001568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859811    4.384762   10.119734    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692123    6.569409   10.070507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366607    6.262857   10.815088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010002    5.854313   11.648277    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729116    5.487104   12.522226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499658    5.131588   13.296310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165980    4.796850   14.113431    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645899    6.608863   15.030304    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.818267    4.374498   15.030544    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.425720    6.240958   15.788114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149796    5.919592   16.733597    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775980    5.488701   17.552082    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471511    5.157574   18.271390    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098378    4.770349   19.007240    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:21:05  -108.720503  -2.91
iter:   2 04:21:45  -110.267577  -3.02  -2.77
iter:   3 04:22:26  -108.664663  -3.37  -2.11
iter:   4 04:23:06  -108.656537  -4.24  -3.11
iter:   5 04:23:46  -108.656559c -4.86  -3.43
iter:   6 04:24:26  -108.655368c -5.09  -3.47
iter:   7 04:25:07  -108.655605c -5.19  -3.65
iter:   8 04:25:47  -108.655294c -5.67  -3.81
iter:   9 04:26:27  -108.654925c -5.74  -3.94
iter:  10 04:27:07  -108.654953c -6.06  -4.02c
iter:  11 04:27:47  -108.654906c -6.33  -3.95
iter:  12 04:28:28  -108.654750c -6.72  -4.21c
iter:  13 04:29:08  -108.654820c -6.66  -4.30c
iter:  14 04:29:48  -108.654821c -6.97  -4.61c
iter:  15 04:30:29  -108.654853c -7.34  -4.73c
iter:  16 04:31:08  -108.654850c -7.62c -4.77c

Converged after 16 iterations.

Dipole moment: (0.018800, 0.829674, -0.098508) |e|*Ang

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

Kinetic:       -185.162869
Potential:      +22.110013
External:        +0.000000
XC:             +58.395600
Entropy (-ST):   -2.099350
Local:           -2.947919
--------------------------
Free energy:   -109.704524
Extrapolated:  -108.654850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53855    1.48670
  0   285     -0.50413    1.34487
  0   286     -0.48662    1.26555
  0   287     -0.43652    1.02156

  1   284     -0.51750    1.40238
  1   285     -0.48529    1.25935
  1   286     -0.46717    1.17307
  1   287     -0.42459    0.96197


Fermi level: -0.43220

No gap

Forces in eV/Ang:
  0 Pd   -0.00920   -0.01112   -0.01711
  1 Pd    0.00294   -0.00368   -0.00630
  2 Pd   -0.00641   -0.00782    0.00339
  3 Pd    0.00253   -0.00156    0.03211
  4 Au    0.03077    0.01141   -0.00842
  5 Pd    0.00940   -0.00657    0.00269
  6 Pd   -0.00828   -0.00561    0.00703
  7 Pd   -0.00084   -0.01405   -0.01804
  8 Pd   -0.01471    0.01777    0.00754
  9 Au   -0.00192   -0.00010    0.02681
 10 Au    0.01480    0.00120   -0.01229
 11 Pd    0.00468    0.00707   -0.00868
 12 Pd   -0.01149   -0.01152    0.02211
 13 Pd   -0.01068    0.00790    0.00676
 14 Pd    0.00180   -0.01268    0.00933
 15 Au    0.00353   -0.02026   -0.03665
 16 Pd   -0.00250    0.00100   -0.00362
 17 Au    0.00200    0.00680    0.00339
 18 Pd   -0.01383   -0.01034   -0.00369
 19 Pd   -0.01920    0.00877    0.01436
 20 Pd    0.00918    0.00439    0.00646
 21 Pd   -0.00379   -0.00483   -0.02437
 22 Pd    0.02425    0.00501   -0.02184
 23 Pd    0.01855   -0.00252   -0.00185
 24 Pd   -0.01336   -0.00150    0.02685
 25 Pd   -0.01189    0.00343    0.02762
 26 Pd    0.01957   -0.00715    0.00190
 27 Pd    0.01776    0.00771   -0.00171
 28 Pd   -0.02687   -0.00410    0.02269
 29 Pd    0.00694    0.01559   -0.02697
 30 Pd    0.00780    0.01566   -0.01141
 31 Au    0.00157   -0.00855    0.01268
 32 Au   -0.02358   -0.00705    0.00999
 33 Pd    0.02307    0.01852   -0.03938
 34 Pd   -0.02491    0.00922    0.00442
 35 Pd   -0.00675    0.00698    0.00705
 36 Pd    0.00777   -0.00413   -0.02485
 37 Pd    0.00014   -0.00365    0.01812

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.165    19.165   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.553    77.553   1.4% ||
Hamiltonian:                                14.530     0.071   0.0% |
 Atomic:                                     5.460     4.663   0.1% |
  XC Correction:                             0.797     0.797   0.0% |
 Calculate atomic Hamiltonians:              4.981     4.981   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.906     3.906   0.1% |
LCAO initialization:                        63.104     0.439   0.0% |
 LCAO eigensolver:                           6.134     0.001   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.385     0.385   0.0% |
  Potential matrix:                          5.606     5.606   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                              55.085    55.085   1.0% |
 Set positions (LCAO WFS):                   1.446     0.276   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.748     0.748   0.0% |
  ST tci:                                    0.311     0.311   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.447     0.447   0.0% |
Redistribute:                                0.503     0.503   0.0% |
SCF-cycle:                                5213.940   264.314   4.9% |-|
 Davidson:                                4217.264   779.545  14.4% |-----|
  Apply H:                                 469.423   460.084   8.5% |--|
   HMM T:                                    9.339     9.339   0.2% |
  Subspace diag:                           753.073     0.031   0.0% |
   calc_h_matrix:                          567.612   116.029   2.1% ||
    Apply H:                               451.583   441.853   8.2% |--|
     HMM T:                                  9.730     9.730   0.2% |
   diagonalize:                             19.698    19.698   0.4% |
   rotate_psi:                             165.732   165.732   3.1% ||
  calc. matrices:                         1625.675   713.425  13.2% |----|
   Apply H:                                912.251   893.515  16.5% |------|
    HMM T:                                  18.735    18.735   0.3% |
  diagonalize:                             293.453   293.453   5.4% |-|
  rotate_psi:                              296.096   296.096   5.5% |-|
 Density:                                  432.205     0.006   0.0% |
  Atomic density matrices:                   1.247     1.247   0.0% |
  Mix:                                     170.264   170.264   3.1% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          260.596   260.590   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              285.678     1.438   0.0% |
  Atomic:                                   65.561    49.652   0.9% |
   XC Correction:                           15.909    15.909   0.3% |
  Calculate atomic Hamiltonians:           127.226   127.226   2.3% ||
  Communicate:                               1.737     1.737   0.0% |
  Poisson:                                   1.048     1.048   0.0% |
  XC 3D grid:                               88.668    88.668   1.6% ||
 Orthonormalize:                            14.480     0.002   0.0% |
  calc_s_matrix:                             2.348     2.348   0.0% |
  inverse-cholesky:                          0.402     0.402   0.0% |
  projections:                               8.399     8.399   0.2% |
  rotate_psi_s:                              3.330     3.330   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.951    28.951   0.5% |
-------------------------------------------------------------------
Total:                                              5418.193 100.0%

Memory usage: 935.21 MiB
Date: Mon Mar 27 04:31:22 2023
