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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 19:05:46 2023
Arch:   x86_64
Pid:    65482
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: 178.61 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             Au    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Au                                  
                          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 Au     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 Pd     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 Pd     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 Pd     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 Au     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 Au     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 Pd    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 Au     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 19:07:47  -141.790440
iter:   2 19:08:28  -134.252975  -1.29  -1.20
iter:   3 19:09:20  -140.483527  -1.52  -1.26
iter:   4 19:09:56  -131.518762  -1.35  -1.23
iter:   5 19:10:40  -121.202221  -0.65  -1.30
iter:   6 19:11:29  -116.622986  -1.41  -1.65
iter:   7 19:12:05  -111.675112  -1.93  -1.80
iter:   8 19:12:47  -110.248285  -2.18  -1.84
iter:   9 19:13:23  -109.736485  -2.26  -1.93
iter:  10 19:14:04  -112.335416  -2.33  -2.04
iter:  11 19:14:40  -109.475482  -2.66  -1.93
iter:  12 19:15:20  -109.416506  -3.00  -2.17
iter:  13 19:15:57  -109.324786c -3.32  -2.23
iter:  14 19:16:37  -109.417221c -3.23  -2.32
iter:  15 19:17:16  -109.221377c -3.27  -2.31
iter:  16 19:17:55  -109.199019c -3.65  -2.55
iter:  17 19:18:34  -109.156351c -3.51  -2.66
iter:  18 19:19:12  -109.161769c -3.97  -2.89
iter:  19 19:20:04  -109.152311c -4.42  -2.92
iter:  20 19:20:49  -109.151089c -4.43  -3.10
iter:  21 19:21:31  -109.150418c -4.91  -3.25
iter:  22 19:22:08  -109.150628c -5.41  -3.38
iter:  23 19:22:51  -109.149844c -5.45  -3.43
iter:  24 19:23:27  -109.151593c -5.40  -3.59
iter:  25 19:24:09  -109.149640c -5.87  -3.56
iter:  26 19:24:46  -109.149880c -6.27  -3.72
iter:  27 19:25:28  -109.149641c -5.90  -3.90
iter:  28 19:26:06  -109.149765c -6.68  -4.07c
iter:  29 19:26:46  -109.149524c -6.47  -4.16c
iter:  30 19:27:27  -109.149660c -7.02  -4.30c
iter:  31 19:28:04  -109.149387c -7.04  -4.32c
iter:  32 19:28:47  -109.149537c -7.57c -4.26c

Converged after 32 iterations.

Dipole moment: (-0.627710, -0.218737, 0.003323) |e|*Ang

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

Kinetic:       -180.139336
Potential:      +16.616469
External:        +0.000000
XC:             +58.410979
Entropy (-ST):   -2.217049
Local:           -2.929124
--------------------------
Free energy:   -110.258061
Extrapolated:  -109.149537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51196    1.46059
  0   285     -0.50093    1.41606
  0   286     -0.47214    1.29034
  0   287     -0.45240    1.19763

  1   284     -0.48960    1.36815
  1   285     -0.46401    1.25270
  1   286     -0.44343    1.15415
  1   287     -0.42710    1.07360


Fermi level: -0.41235

No gap

Forces in eV/Ang:
  0 Pd    0.30953    0.11178    0.45639
  1 Pd    0.05656   -0.11062    0.25843
  2 Pd   -0.06207    0.12892    0.03083
  3 Au    0.17634    0.05681   -0.59747
  4 Au   -0.18790   -0.16621   -0.58804
  5 Pd   -0.02901    0.01252   -0.24832
  6 Pd   -0.07749    0.05084   -0.01628
  7 Pd   -0.12223    0.00200   -0.06863
  8 Pd    0.30051    0.13826    0.11367
  9 Au   -0.07026   -0.15858    0.25220
 10 Pd   -0.04890   -0.03613    0.29622
 11 Pd    0.06577    0.06394    0.21916
 12 Pd   -0.24202   -0.09706    0.03669
 13 Pd    0.02390    0.29559   -0.02490
 14 Pd    0.04686   -0.06654    0.14752
 15 Pd    0.15574   -0.01505   -0.00755
 16 Pd    0.07864    0.23033   -0.17692
 17 Pd   -0.05660   -0.19619    0.08380
 18 Pd    0.20672    0.16875    0.19855
 19 Pd    0.06286   -0.24347    0.40203
 20 Pd   -0.18662   -0.02009   -0.14487
 21 Pd   -0.02745    0.06533   -0.11564
 22 Au   -0.05807    0.17287    0.36460
 23 Pd   -0.00835    0.15349   -0.41825
 24 Pd    0.05977    0.06155    0.13195
 25 Pd   -0.15325   -0.13863   -0.04183
 26 Pd   -0.09371   -0.02475   -0.12440
 27 Au   -0.06512    0.03898   -0.48124
 28 Pd    0.08690   -0.08996   -0.05270
 29 Pd   -0.01431   -0.07446    0.18186
 30 Pd   -0.23707   -0.02636    0.09359
 31 Pd    0.04741    0.09484    0.13517
 32 Au    0.15489   -0.08063   -0.12005
 33 Pd   -0.21530   -0.07114   -0.25705
 34 Au    0.19326    0.11022    0.46634
 35 Pd    0.28096    0.01558    0.15328
 36 Pd   -0.08861   -0.13177   -0.11694
 37 Pd   -0.26499   -0.22564   -0.42642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310601    0.011178   10.114653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080136    2.187150   10.094856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581192    4.042947   10.891322    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810201    1.837524   10.828492    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260858    3.647065   11.648660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481915    1.466727   11.682632    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964147    3.302402   12.525061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164841    1.099306   12.519826    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720034    2.944775   13.357281    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888125    0.716879   13.371135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377342    2.560967   14.194761    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593977    0.372763   14.187055    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050279    2.188506   14.988034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282038    0.029559   14.981875    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797253    1.825189   15.818342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602973    4.028550   15.802835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492680    1.488508   16.605123    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273988    3.644068   16.631195    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197736    1.115981   17.461895    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978183    3.272971   17.482243    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876489    0.730728   18.246779    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687239    2.937482   18.249701    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581592    0.383656   19.116950    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381397    2.579930   19.038665    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875290    4.402579   10.082209    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648820    6.580772   10.064831    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372861    6.225792   10.875799    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.067968    5.865796   11.659340    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775419    5.486533   12.521419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483384    5.121715   13.364101    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153358    4.760156   14.174498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668886    6.604119   14.997881    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.884801    4.388361   14.972360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360702    6.221152   15.777885    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093807    5.872920   16.669449    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794825    5.497087   17.457368    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475954    5.115983   18.249571    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150566    4.740228   19.037848    ( 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 19:29:51  -112.463672  -1.57
iter:   2 19:30:35  -128.726865  -1.55  -1.97
iter:   3 19:31:19  -111.360195  -2.11  -1.60
iter:   4 19:31:54  -109.612762  -2.49  -2.11
iter:   5 19:32:34  -109.537608  -3.04  -2.47
iter:   6 19:33:09  -109.447146c -3.28  -2.53
iter:   7 19:33:48  -109.441175c -3.92  -2.78
iter:   8 19:34:24  -109.415029c -3.78  -2.76
iter:   9 19:35:03  -109.417523c -4.35  -2.95
iter:  10 19:35:38  -109.408273c -4.66  -3.00
iter:  11 19:36:16  -109.405475c -4.50  -3.16
iter:  12 19:36:53  -109.405959c -4.94  -3.34
iter:  13 19:37:29  -109.405856c -5.29  -3.43
iter:  14 19:38:07  -109.406186c -5.29  -3.41
iter:  15 19:38:41  -109.404811c -5.41  -3.59
iter:  16 19:39:21  -109.405376c -5.66  -3.65
iter:  17 19:39:59  -109.404968c -5.81  -3.74
iter:  18 19:40:44  -109.404812c -5.88  -3.82
iter:  19 19:41:32  -109.404891c -6.34  -3.94
iter:  20 19:42:14  -109.404424c -6.21  -3.97
iter:  21 19:42:59  -109.404579c -6.83  -4.09c
iter:  22 19:43:37  -109.404315c -6.64  -4.21c
iter:  23 19:44:17  -109.404502c -6.92  -4.18c
iter:  24 19:44:49  -109.404525c -6.96  -4.41c
iter:  25 19:45:27  -109.404540c -7.42c -4.64c

Converged after 25 iterations.

Dipole moment: (-1.115325, -2.107637, 0.227663) |e|*Ang

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

Kinetic:       -188.437951
Potential:      +23.981020
External:        +0.000000
XC:             +59.078694
Entropy (-ST):   -2.206041
Local:           -2.923282
--------------------------
Free energy:   -110.507560
Extrapolated:  -109.404540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52203    1.45568
  0   285     -0.51115    1.41153
  0   286     -0.47987    1.27390
  0   287     -0.46163    1.18762

  1   284     -0.49121    1.32547
  1   285     -0.47282    1.24099
  1   286     -0.45278    1.14459
  1   287     -0.43865    1.07483


Fermi level: -0.42366

No gap

Forces in eV/Ang:
  0 Pd    0.21954    0.10757    0.12480
  1 Pd    0.12057   -0.06967    0.12792
  2 Pd   -0.03291    0.06893    0.00419
  3 Au    0.06743   -0.04764   -0.17318
  4 Au   -0.11370   -0.01111   -0.25123
  5 Pd   -0.11897    0.02800   -0.10206
  6 Pd   -0.02634   -0.03111    0.02897
  7 Pd   -0.03643    0.06103    0.11324
  8 Pd    0.05581   -0.11093   -0.06868
  9 Au    0.06888    0.09766   -0.09135
 10 Pd    0.03593    0.04196   -0.08219
 11 Pd    0.05548   -0.02017   -0.03955
 12 Pd   -0.02180    0.05450    0.02041
 13 Pd   -0.01217   -0.08995    0.02080
 14 Pd   -0.01492    0.04525    0.04396
 15 Pd    0.00322    0.01689    0.02293
 16 Pd   -0.01286   -0.10040    0.07934
 17 Pd    0.11206    0.04129   -0.07667
 18 Pd    0.07777    0.01676    0.16169
 19 Pd    0.07446   -0.02843    0.15961
 20 Pd    0.01963   -0.04581    0.01958
 21 Pd   -0.03482   -0.01244   -0.04279
 22 Au   -0.11878    0.10087    0.06368
 23 Pd   -0.06056    0.02560   -0.20566
 24 Pd    0.04028   -0.03256    0.03741
 25 Pd    0.04716   -0.00532    0.02155
 26 Pd   -0.12232    0.07238   -0.01526
 27 Au   -0.20856   -0.09906   -0.02122
 28 Pd   -0.05243   -0.00371    0.03765
 29 Pd    0.08334   -0.06152   -0.04272
 30 Pd    0.00898    0.02063   -0.01922
 31 Pd   -0.10209   -0.01171    0.08389
 32 Au   -0.09760    0.01667    0.09220
 33 Pd    0.08916    0.01936    0.08702
 34 Au    0.13786    0.09361    0.11431
 35 Pd    0.10392   -0.03532    0.04998
 36 Pd   -0.02325    0.03718   -0.09734
 37 Pd   -0.21017   -0.15347   -0.21065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346439    0.027695   10.142361    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096851    2.175453   10.117780    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575411    4.055029   10.892657    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823334    1.832991   10.790980    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.241576    3.641314   11.601533    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466122    1.470592   11.663241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958792    3.299800   12.528296    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157041    1.107070   12.532340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734948    2.934374   13.351576    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894991    0.725072   13.366188    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380603    2.565325   14.192124    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602708    0.371886   14.187790    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041194    2.192853   14.991572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281125    0.025924   14.983852    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796594    1.829166   15.827756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607454    4.030291   15.805535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493112    1.481845   16.610520    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286667    3.644153   16.623698    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212970    1.122513   17.487520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989236    3.263010   17.512928    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874088    0.724414   18.245463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682120    2.937619   18.241269    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565064    0.400924   19.134534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373526    2.587179   19.001738    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881944    4.400074   10.090388    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650770    6.576474   10.066461    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354953    6.234291   10.870617    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.039911    5.854298   11.644072    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771066    5.483711   12.524799    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493541    5.111993   13.363460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148292    4.762074   14.174518    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657226    6.605120   15.012017    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.876519    4.388358   14.980871    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366338    6.221738   15.782158    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.116283    5.887633   16.696090    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815306    5.493031   17.467692    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470698    5.117235   18.234213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117076    4.714934   19.000076    ( 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 19:46:29  -111.616291  -1.92
iter:   2 19:47:36  -128.062251  -1.60  -2.04
iter:   3 19:48:28  -111.327342  -2.12  -1.62
iter:   4 19:49:12  -109.658185  -2.64  -2.16
iter:   5 19:49:53  -109.539150  -3.25  -2.64
iter:   6 19:50:30  -109.537051c -3.81  -2.81
iter:   7 19:51:08  -109.511708c -4.35  -2.86
iter:   8 19:51:47  -109.504525c -4.34  -3.02
iter:   9 19:52:29  -109.503074c -4.47  -3.21
iter:  10 19:53:11  -109.501841c -5.09  -3.38
iter:  11 19:54:01  -109.501277c -5.17  -3.45
iter:  12 19:54:45  -109.509955c -4.94  -3.54
iter:  13 19:55:34  -109.501019c -5.28  -3.27
iter:  14 19:56:11  -109.501035c -5.92  -3.61
iter:  15 19:56:48  -109.500950c -5.82  -3.78
iter:  16 19:57:42  -109.501095c -6.05  -3.99
iter:  17 19:58:27  -109.500977c -6.34  -4.03c
iter:  18 19:59:14  -109.500630c -6.29  -4.05c
iter:  19 19:59:55  -109.501108c -6.55  -4.12c
iter:  20 20:00:34  -109.500705c -6.74  -4.09c
iter:  21 20:01:20  -109.500706c -7.10  -4.39c
iter:  22 20:01:58  -109.500728c -7.07  -4.49c
iter:  23 20:02:41  -109.500773c -7.34  -4.74c
iter:  24 20:03:27  -109.500803c -7.74c -5.06c

Converged after 24 iterations.

Dipole moment: (-0.950423, -2.422590, 0.266267) |e|*Ang

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

Kinetic:       -188.967060
Potential:      +24.297247
External:        +0.000000
XC:             +59.160346
Entropy (-ST):   -2.192274
Local:           -2.895198
--------------------------
Free energy:   -110.596940
Extrapolated:  -109.500803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53305    1.45744
  0   285     -0.52121    1.40938
  0   286     -0.48930    1.26861
  0   287     -0.47119    1.18270

  1   284     -0.49715    1.30461
  1   285     -0.48068    1.22816
  1   286     -0.46261    1.14094
  1   287     -0.44812    1.06932


Fermi level: -0.43423

No gap

Forces in eV/Ang:
  0 Pd    0.09434    0.05378    0.04037
  1 Pd    0.12050   -0.01383    0.04424
  2 Pd   -0.05231    0.02081   -0.02787
  3 Au    0.02548   -0.01967   -0.07014
  4 Au   -0.02946   -0.00989   -0.11328
  5 Pd   -0.02959   -0.02738   -0.04771
  6 Pd    0.00210    0.00390    0.03447
  7 Pd   -0.04661    0.00692    0.15020
  8 Pd   -0.06953   -0.03661   -0.02737
  9 Au    0.01333    0.04712    0.00105
 10 Pd    0.02541    0.00621   -0.08420
 11 Pd    0.00580   -0.00899   -0.03529
 12 Pd    0.06359   -0.00073    0.03993
 13 Pd   -0.01829   -0.08005    0.03231
 14 Pd   -0.02639    0.00153   -0.05725
 15 Pd   -0.01489   -0.02136   -0.06020
 16 Pd    0.00914   -0.09456    0.00079
 17 Pd    0.07898    0.03806   -0.19448
 18 Pd    0.01260   -0.00177    0.07812
 19 Pd    0.03104    0.05409    0.05171
 20 Pd    0.06431   -0.02231    0.07863
 21 Pd   -0.01819   -0.01116    0.01870
 22 Au   -0.06929    0.00940    0.00893
 23 Pd   -0.09319   -0.04326   -0.05183
 24 Pd    0.00006   -0.02056    0.02713
 25 Pd    0.08485    0.02064    0.05891
 26 Pd   -0.07408    0.04744   -0.01559
 27 Au   -0.08585   -0.05015    0.03053
 28 Pd   -0.05659    0.03731    0.07946
 29 Pd    0.00722    0.04773   -0.03713
 30 Pd    0.05615    0.01955   -0.03985
 31 Pd   -0.01324   -0.01153   -0.05178
 32 Au   -0.04443   -0.03132    0.07297
 33 Pd    0.10296    0.03357    0.05556
 34 Au    0.07080    0.06773    0.04779
 35 Pd   -0.01397   -0.03534    0.03851
 36 Pd    0.00267    0.05952   -0.04073
 37 Pd   -0.11142   -0.03555   -0.03425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378333    0.043476   10.165698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122241    2.167548   10.136704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564207    4.064480   10.889238    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.834694    1.829422   10.757304    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.227396    3.634978   11.558112    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455841    1.467747   11.645090    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956029    3.300466   12.534489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145027    1.110707   12.558853    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734091    2.927668   13.347413    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898078    0.732363   13.369181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384803    2.567079   14.183202    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607600    0.371309   14.186314    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044027    2.192441   14.999653    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278367    0.017323   14.989145    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793045    1.829526   15.824370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609291    4.027225   15.796790    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496073    1.468834   16.609285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302220    3.646734   16.592097    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223513    1.127310   17.511605    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998807    3.264036   17.538061    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880169    0.718504   18.254884    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677116    2.937052   18.239458    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547779    0.411026   19.148030    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356148    2.585403   18.974281    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885155    4.397105   10.099626    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662081    6.575903   10.075536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335841    6.244082   10.864300    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016163    5.843360   11.635495    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762267    5.487099   12.537489    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497713    5.115061   13.360595    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151339    4.765311   14.169889    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652200    6.605291   15.010804    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869558    4.382007   14.993015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380605    6.225970   15.787782    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.138104    5.905001   16.720427    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.824662    5.486424   17.479792    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467863    5.124705   18.220773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.084032    4.697188   18.974974    ( 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 20:04:27  -109.794666  -2.06
iter:   2 20:05:15  -110.740642  -2.64  -2.50
iter:   3 20:05:51  -109.883205  -2.93  -2.18
iter:   4 20:06:47  -109.560603  -3.57  -2.46
iter:   5 20:07:45  -109.557248  -4.03  -3.01
iter:   6 20:08:34  -109.553305c -4.25  -3.07
iter:   7 20:09:18  -109.552553c -4.38  -3.20
iter:   8 20:09:58  -109.550927c -4.77  -3.33
iter:   9 20:10:40  -109.552589c -4.97  -3.46
iter:  10 20:12:33  -109.551413c -5.12  -3.49
iter:  11 20:13:36  -109.549335c -5.34  -3.35
iter:  12 20:14:12  -109.549281c -5.64  -3.76
iter:  13 20:14:54  -109.549278c -5.86  -3.83
iter:  14 20:15:33  -109.549278c -6.14  -3.97
iter:  15 20:16:25  -109.549459c -6.12  -3.99
iter:  16 20:17:09  -109.549060c -6.52  -4.18c
iter:  17 20:17:58  -109.549360c -6.58  -4.01c
iter:  18 20:18:41  -109.549334c -6.93  -4.29c
iter:  19 20:19:22  -109.549326c -6.96  -4.37c
iter:  20 20:19:58  -109.549319c -7.13  -4.47c
iter:  21 20:20:30  -109.549362c -7.45c -4.57c

Converged after 21 iterations.

Dipole moment: (-1.007358, -2.422879, 0.267774) |e|*Ang

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

Kinetic:       -189.287762
Potential:      +24.468626
External:        +0.000000
XC:             +59.239443
Entropy (-ST):   -2.176929
Local:           -2.881204
--------------------------
Free energy:   -110.637827
Extrapolated:  -109.549362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54604    1.46700
  0   285     -0.53006    1.40224
  0   286     -0.50160    1.27661
  0   287     -0.47996    1.17401

  1   284     -0.50768    1.30443
  1   285     -0.48952    1.21994
  1   286     -0.47307    1.14041
  1   287     -0.45657    1.05882


Fermi level: -0.44480

No gap

Forces in eV/Ang:
  0 Pd    0.00212    0.00239    0.00384
  1 Pd    0.04780    0.01758    0.00655
  2 Pd   -0.02707   -0.02067    0.00098
  3 Au    0.02567    0.00024    0.02286
  4 Au    0.00426   -0.01324   -0.00997
  5 Pd    0.02583   -0.02806    0.00783
  6 Pd   -0.00037    0.00166    0.02105
  7 Pd   -0.00317   -0.00486    0.05584
  8 Pd   -0.06483    0.02066   -0.04754
  9 Au   -0.02367    0.02379   -0.03008
 10 Pd   -0.01474    0.00429   -0.08883
 11 Pd   -0.01637    0.01014   -0.05037
 12 Pd    0.05757   -0.03790    0.04423
 13 Pd   -0.01117   -0.04161    0.05427
 14 Pd    0.00659   -0.02959   -0.00422
 15 Pd   -0.00210   -0.02026   -0.03671
 16 Pd    0.00338   -0.00250   -0.04012
 17 Pd   -0.00009    0.00918   -0.07874
 18 Pd    0.01577    0.01609    0.00163
 19 Pd   -0.02164    0.05242   -0.00845
 20 Pd    0.01400    0.01228    0.02343
 21 Pd    0.00958   -0.00461    0.00032
 22 Au   -0.00107   -0.03955   -0.00762
 23 Pd   -0.06534   -0.03134   -0.00238
 24 Pd   -0.02903    0.03323    0.01804
 25 Pd    0.03174    0.03148    0.08048
 26 Pd    0.01390   -0.00991    0.00593
 27 Au    0.00130   -0.00395    0.02139
 28 Pd   -0.04096    0.02863    0.04054
 29 Pd   -0.00268    0.03052   -0.04247
 30 Pd    0.04820    0.00820   -0.06275
 31 Pd    0.02886   -0.03207    0.01648
 32 Au   -0.00711    0.00022    0.06999
 33 Pd    0.04902    0.01218    0.00829
 34 Au   -0.00511    0.00726    0.02744
 35 Pd   -0.03653   -0.00334   -0.00682
 36 Pd    0.00311   -0.01003   -0.03090
 37 Pd   -0.02431    0.01935    0.04565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.386314    0.047394   10.172525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132885    2.167489   10.142395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558796    4.064452   10.889059    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.840769    1.828791   10.751243    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.224116    3.631651   11.546062    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456386    1.464240   11.641529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955025    3.300713   12.538091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142115    1.111165   12.570009    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727911    2.928895   13.340950    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895918    0.736421   13.366252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383687    2.568052   14.171751    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607065    0.372570   14.180606    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050158    2.187818   15.006498    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276625    0.011592   14.996556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793433    1.826075   15.824432    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610011    4.024416   15.791280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497131    1.466872   16.604140    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305095    3.647698   16.577840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228496    1.130832   17.517442    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998431    3.269225   17.543704    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882056    0.718689   18.258567    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677161    2.936593   18.238354    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543954    0.409266   19.151154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345219    2.582252   18.966520    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882686    4.400728   10.104016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667242    6.578992   10.086592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.333395    6.244756   10.863460    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.010910    5.840668   11.634582    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755989    5.490620   12.544276    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498634    5.118327   13.355462    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156652    4.766822   14.161857    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654331    6.601730   15.013984    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867560    4.380943   15.003493    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388372    6.227891   15.789191    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.142575    5.909601   16.730217    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.823676    5.484863   17.481758    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467251    5.124258   18.213774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.073472    4.694733   18.973305    ( 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 20:21:41  -109.682929  -2.80
iter:   2 20:22:25  -112.129863  -2.73  -2.63
iter:   3 20:22:58  -109.594266  -3.13  -2.02
iter:   4 20:23:28  -109.563965  -3.98  -2.98
iter:   5 20:24:04  -109.562893c -4.74  -3.35
iter:   6 20:24:43  -109.562238c -5.02  -3.41
iter:   7 20:25:26  -109.561758c -5.01  -3.54
iter:   8 20:26:01  -109.562009c -5.49  -3.71
iter:   9 20:26:47  -109.561493c -5.69  -3.84
iter:  10 20:27:42  -109.562009c -5.86  -3.96
iter:  11 20:28:23  -109.561543c -6.21  -3.98
iter:  12 20:29:09  -109.561456c -6.49  -4.20c
iter:  13 20:29:57  -109.561527c -6.63  -4.33c
iter:  14 20:30:39  -109.561384c -6.82  -4.41c
iter:  15 20:31:26  -109.561404c -7.23  -4.56c
iter:  16 20:32:07  -109.561454c -7.48c -4.64c

Converged after 16 iterations.

Dipole moment: (-1.167022, -2.202531, 0.241812) |e|*Ang

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

Kinetic:       -188.874811
Potential:      +24.084148
External:        +0.000000
XC:             +59.182956
Entropy (-ST):   -2.173540
Local:           -2.866977
--------------------------
Free energy:   -110.648224
Extrapolated:  -109.561454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54896    1.47054
  0   285     -0.53139    1.39938
  0   286     -0.50495    1.28278
  0   287     -0.48116    1.17009

  1   284     -0.51043    1.30779
  1   285     -0.49035    1.21430
  1   286     -0.47443    1.13722
  1   287     -0.45829    1.05735


Fermi level: -0.44681

No gap

Forces in eV/Ang:
  0 Pd   -0.00701    0.00281    0.00179
  1 Pd    0.02217    0.00977    0.00561
  2 Pd   -0.01464   -0.01325    0.00343
  3 Au    0.01835    0.00717    0.02720
  4 Au    0.01277   -0.01330    0.00746
  5 Pd    0.01842   -0.01621    0.00529
  6 Pd    0.00321    0.00296    0.01625
  7 Pd    0.00076   -0.00376    0.01467
  8 Pd   -0.04114    0.02736   -0.02045
  9 Au   -0.00616    0.00571    0.00311
 10 Pd   -0.00503    0.00461   -0.04636
 11 Pd   -0.01754    0.01786   -0.02980
 12 Pd    0.01220   -0.02644    0.02331
 13 Pd   -0.00453    0.00196    0.03598
 14 Pd    0.01226   -0.01985   -0.00167
 15 Pd    0.00070   -0.01302   -0.03593
 16 Pd    0.00448    0.01137   -0.03909
 17 Pd   -0.00688    0.00127   -0.01918
 18 Pd   -0.00232    0.01678   -0.00954
 19 Pd   -0.01908    0.02188   -0.00534
 20 Pd    0.00605    0.01559    0.00353
 21 Pd   -0.00481   -0.00922   -0.01622
 22 Au    0.00699   -0.02976   -0.01046
 23 Pd   -0.02546   -0.01750   -0.00608
 24 Pd   -0.01142    0.02053    0.01886
 25 Pd    0.00488    0.02201    0.04769
 26 Pd    0.02414   -0.01466   -0.00148
 27 Au    0.02241    0.01098    0.01288
 28 Pd   -0.02109    0.00704    0.03813
 29 Pd   -0.00475    0.01742   -0.02008
 30 Pd    0.01092   -0.00795   -0.02997
 31 Pd    0.03581   -0.02567    0.01229
 32 Au    0.00720   -0.01111    0.02821
 33 Pd    0.02591   -0.00343   -0.02107
 34 Au   -0.03504    0.00635    0.01774
 35 Pd   -0.00799    0.00719    0.00001
 36 Pd   -0.00583   -0.01656   -0.03326
 37 Pd   -0.01536    0.00651    0.03327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390906    0.050739   10.177313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142316    2.168239   10.147164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553663    4.063156   10.889449    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847041    1.829395   10.750827    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223739    3.627755   11.539285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458452    1.460318   11.639542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954921    3.301189   12.542596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140359    1.111230   12.578220    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719213    2.933103   13.334770    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894745    0.739607   13.365675    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382906    2.569504   14.159208    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604467    0.375990   14.173395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054075    2.181998   15.013320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275071    0.009302   15.005594    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795443    1.821782   15.824299    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610568    4.021174   15.782866    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498385    1.467022   16.595983    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306334    3.648516   16.567820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230810    1.135347   17.520058    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996004    3.274422   17.547164    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884083    0.720860   18.260910    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675795    2.934748   18.234716    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542241    0.404782   19.151642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335994    2.578335   18.959969    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880391    4.405111   10.109535    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670550    6.583680   10.099026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334985    6.243381   10.862404    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.010556    5.840558   11.635683    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749558    5.493062   12.554039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498823    5.122164   13.350023    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160299    4.766177   14.153781    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660414    6.596100   15.017633    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867300    4.378333   15.012877    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396589    6.228197   15.786617    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.139978    5.913789   16.738723    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.823313    5.485059   17.483468    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465673    5.121796   18.204308    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.064152    4.693019   18.975666    ( 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 20:33:14  -109.737906  -2.81
iter:   2 20:34:03  -112.966345  -2.59  -2.56
iter:   3 20:34:39  -109.603469  -3.02  -1.97
iter:   4 20:35:48  -109.570544  -3.90  -2.96
iter:   5 20:36:39  -109.570183c -4.75  -3.36
iter:   6 20:37:22  -109.569104c -5.09  -3.40
iter:   7 20:38:03  -109.568564c -5.00  -3.52
iter:   8 20:38:42  -109.568810c -5.44  -3.67
iter:   9 20:39:23  -109.568481c -5.91  -3.83
iter:  10 20:39:55  -109.568966c -5.74  -3.86
iter:  11 20:40:31  -109.568480c -5.98  -3.96
iter:  12 20:41:05  -109.568453c -6.52  -4.25c
iter:  13 20:41:43  -109.568414c -6.72  -4.27c
iter:  14 20:42:19  -109.568320c -6.81  -4.37c
iter:  15 20:42:55  -109.568311c -7.01  -4.53c
iter:  16 20:43:33  -109.568278c -7.28  -4.62c
iter:  17 20:44:14  -109.568385c -7.65c -4.65c

Converged after 17 iterations.

Dipole moment: (-1.447926, -2.109635, 0.230670) |e|*Ang

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

Kinetic:       -188.229587
Potential:      +23.544720
External:        +0.000000
XC:             +59.069075
Entropy (-ST):   -2.171218
Local:           -2.866984
--------------------------
Free energy:   -110.653994
Extrapolated:  -109.568385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55104    1.47450
  0   285     -0.53168    1.39613
  0   286     -0.50733    1.28883
  0   287     -0.48182    1.16812

  1   284     -0.51218    1.31093
  1   285     -0.49060    1.21047
  1   286     -0.47496    1.13463
  1   287     -0.45900    1.05561


Fermi level: -0.44787

No gap

Forces in eV/Ang:
  0 Pd    0.00035    0.00328   -0.00724
  1 Pd   -0.00071    0.00340   -0.00130
  2 Pd    0.01462    0.00950    0.00278
  3 Au    0.00123    0.00213    0.01348
  4 Au    0.00960    0.00105    0.00293
  5 Pd    0.00950    0.00684   -0.00155
  6 Pd   -0.00731   -0.00011    0.01114
  7 Pd    0.01226   -0.00277   -0.00748
  8 Pd    0.00549    0.01554    0.00781
  9 Au   -0.00350   -0.01258    0.02618
 10 Pd   -0.00449    0.00659   -0.00065
 11 Pd    0.00444    0.01080   -0.00577
 12 Pd   -0.01216   -0.00713    0.00255
 13 Pd   -0.00050    0.01211    0.01530
 14 Pd    0.00375   -0.00637   -0.00238
 15 Pd    0.01193   -0.00498   -0.01948
 16 Pd    0.00104    0.02108   -0.02169
 17 Pd   -0.01004   -0.00433    0.01549
 18 Pd   -0.00644   -0.00350   -0.00281
 19 Pd   -0.01277    0.00229    0.00337
 20 Pd   -0.00703    0.00755   -0.00594
 21 Pd   -0.00575   -0.00468   -0.01621
 22 Au   -0.00145   -0.00488   -0.00628
 23 Pd    0.00227   -0.00236   -0.00484
 24 Pd    0.00502    0.00892    0.00774
 25 Pd   -0.01221   -0.00055    0.01317
 26 Pd    0.01937   -0.02191   -0.00908
 27 Au    0.01591    0.00928    0.01111
 28 Pd    0.00443    0.00527    0.01954
 29 Pd    0.00121   -0.00167   -0.00831
 30 Pd   -0.00650   -0.00681    0.00547
 31 Pd    0.01521   -0.00580    0.01253
 32 Au   -0.01440   -0.00108    0.01421
 33 Pd   -0.00011   -0.01186   -0.03320
 34 Au   -0.00743   -0.00533    0.00052
 35 Pd   -0.00672    0.01653    0.00332
 36 Pd   -0.00917   -0.01795   -0.02373
 37 Pd   -0.01152   -0.01130    0.02122

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.951    23.951   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.328    81.328   1.4% ||
Hamiltonian:                                14.432     0.075   0.0% |
 Atomic:                                     2.876     1.858   0.0% |
  XC Correction:                             1.017     1.017   0.0% |
 Calculate atomic Hamiltonians:              6.272     6.272   0.1% |
 Communicate:                                0.148     0.148   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 5.011     5.011   0.1% |
LCAO initialization:                        65.987     0.774   0.0% |
 LCAO eigensolver:                           6.897     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.354     0.354   0.0% |
  Potential matrix:                          6.417     6.417   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              55.929    55.929   0.9% |
 Set positions (LCAO WFS):                   2.386     0.520   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.211     1.211   0.0% |
  ST tci:                                    0.509     0.509   0.0% |
  mktci:                                     0.142     0.142   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5694.369   354.008   6.0% |-|
 Davidson:                                4551.526   857.881  14.5% |-----|
  Apply H:                                 449.902   439.855   7.4% |--|
   HMM T:                                   10.047    10.047   0.2% |
  Subspace diag:                           848.036     0.037   0.0% |
   calc_h_matrix:                          610.302   135.871   2.3% ||
    Apply H:                               474.431   463.764   7.8% |--|
     HMM T:                                 10.667    10.667   0.2% |
   diagonalize:                             48.894    48.894   0.8% |
   rotate_psi:                             188.803   188.803   3.2% ||
  calc. matrices:                         1704.669   790.249  13.4% |----|
   Apply H:                                914.420   894.185  15.1% |-----|
    HMM T:                                  20.235    20.235   0.3% |
  diagonalize:                             350.831   350.831   5.9% |-|
  rotate_psi:                              340.206   340.206   5.7% |-|
 Density:                                  484.500     0.007   0.0% |
  Atomic density matrices:                   1.943     1.943   0.0% |
  Mix:                                     187.058   187.058   3.2% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          295.384   295.378   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              285.874     1.706   0.0% |
  Atomic:                                   44.055    24.449   0.4% |
   XC Correction:                           19.607    19.607   0.3% |
  Calculate atomic Hamiltonians:           132.001   132.001   2.2% ||
  Communicate:                               2.411     2.411   0.0% |
  Poisson:                                   1.011     1.011   0.0% |
  XC 3D grid:                              104.689   104.689   1.8% ||
 Orthonormalize:                            18.462     0.003   0.0% |
  calc_s_matrix:                             2.939     2.939   0.0% |
  inverse-cholesky:                          0.831     0.831   0.0% |
  projections:                              10.555    10.555   0.2% |
  rotate_psi_s:                              4.134     4.134   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      38.033    38.033   0.6% |
-------------------------------------------------------------------
Total:                                              5918.804 100.0%

Memory usage: 900.85 MiB
Date: Fri Mar 24 20:44:24 2023
