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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 07:30:41 2023
Arch:   x86_64
Pid:    32206
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.89 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    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     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:42  -144.471662
iter:   2 07:33:32  -135.627380  -1.32  -1.21
iter:   3 07:34:22  -144.832504  -1.42  -1.27
iter:   4 07:35:11  -135.699632  -1.20  -1.24
iter:   5 07:35:59  -124.042700  -0.66  -1.32
iter:   6 07:36:49  -117.040884  -1.65  -1.70
iter:   7 07:37:37  -113.671548  -2.01  -1.80
iter:   8 07:38:27  -112.957965  -2.34  -1.85
iter:   9 07:39:16  -117.064171  -2.03  -1.92
iter:  10 07:40:05  -112.059960  -2.54  -1.81
iter:  11 07:40:54  -112.223764  -2.80  -2.07
iter:  12 07:41:43  -112.010968c -2.94  -2.10
iter:  13 07:42:32  -111.893987  -3.26  -2.16
iter:  14 07:43:21  -111.739289c -3.08  -2.24
iter:  15 07:44:10  -111.778480c -3.13  -2.43
iter:  16 07:44:59  -111.752429c -3.64  -2.54
iter:  17 07:45:49  -111.682151c -3.82  -2.54
iter:  18 07:46:38  -111.676155c -3.85  -2.77
iter:  19 07:47:26  -111.656498c -4.13  -2.77
iter:  20 07:48:15  -111.652611c -4.48  -3.01
iter:  21 07:49:04  -111.653854c -4.68  -3.05
iter:  22 07:49:52  -111.652084c -4.44  -3.09
iter:  23 07:50:41  -111.651748c -5.24  -3.31
iter:  24 07:51:29  -111.651311c -5.18  -3.41
iter:  25 07:52:18  -111.650633c -5.78  -3.53
iter:  26 07:53:08  -111.650674c -5.74  -3.69
iter:  27 07:53:57  -111.650577c -6.00  -3.77
iter:  28 07:54:47  -111.650649c -6.09  -3.91
iter:  29 07:55:37  -111.650796c -6.72  -3.94
iter:  30 07:56:26  -111.650783c -6.45  -3.96
iter:  31 07:57:15  -111.650818c -6.77  -3.96
iter:  32 07:58:03  -111.650777c -7.31  -4.06c
iter:  33 07:58:53  -111.650802c -7.05  -4.12c
iter:  34 07:59:42  -111.650825c -6.73  -4.14c
iter:  35 08:00:30  -111.650821c -6.87  -4.25c
iter:  36 08:01:19  -111.650856c -7.72c -4.48c

Converged after 36 iterations.

Dipole moment: (-2.613645, -1.541372, 0.171155) |e|*Ang

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

Kinetic:       -184.277267
Potential:      +20.610505
External:        +0.000000
XC:             +55.887784
Entropy (-ST):   -2.152508
Local:           -2.795625
--------------------------
Free energy:   -112.727110
Extrapolated:  -111.650856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35530    1.36879
  0   291     -0.33609    1.28305
  0   292     -0.31571    1.18686
  0   293     -0.29071    1.06398

  1   290     -0.35016    1.34635
  1   291     -0.31594    1.18795
  1   292     -0.28879    1.05440
  1   293     -0.27063    0.96371


Fermi level: -0.27790

No gap

Forces in eV/Ang:
  0 Pd    0.27499    0.02303    0.60900
  1 Pd    0.17739   -0.06863    0.33251
  2 Au   -0.00666    0.05350   -0.70560
  3 Pd   -0.11875   -0.01583   -0.16602
  4 Au    0.23893    0.05476   -0.77769
  5 Pd   -0.00555   -0.41127   -0.42931
  6 Pd   -0.15146    0.17606   -0.11850
  7 Pd   -0.08865   -0.20169   -0.18743
  8 Au   -0.09552    0.16373   -0.04673
  9 Au   -0.19501   -0.28834   -0.19558
 10 Au    0.17627   -0.15030    0.34836
 11 Pd    0.24301   -0.40044    0.04220
 12 Pd   -0.11014    0.10633   -0.06502
 13 Pd   -0.03028   -0.23335   -0.09221
 14 Au   -0.01957    0.02482    0.45561
 15 Pd    0.00544    0.32678    0.22085
 16 Pd   -0.09352   -0.12624   -0.03477
 17 Pd    0.12214    0.26403    0.00397
 18 Au    0.32788   -0.00862    0.34639
 19 Pd    0.08131    0.22272    0.29363
 20 Pd    0.15838   -0.12160    0.13213
 21 Pd   -0.10563    0.04403   -0.00464
 22 Pd   -0.07060   -0.14838   -0.07242
 23 Au   -0.07621    0.18994    0.38539
 24 Pd   -0.10766    0.04522    0.20171
 25 Pd   -0.15627    0.04815   -0.04894
 26 Pd    0.11813    0.16967   -0.12561
 27 Pd   -0.02751    0.03160   -0.25650
 28 Pd   -0.31303    0.13431    0.10751
 29 Pd    0.10255    0.28554    0.27350
 30 Pd    0.22473    0.27853    0.20470
 31 Pd   -0.06675   -0.24267    0.03222
 32 Pd   -0.20093    0.24461   -0.01383
 33 Pd    0.05374   -0.13786    0.04875
 34 Pd   -0.03707   -0.18900    0.09875
 35 Pd    0.09206   -0.14096    0.25175
 36 Pd   -0.03724    0.07373   -0.14665
 37 Pd   -0.02398    0.15341   -0.42568
 38 Pd   -0.25650   -0.22294   -0.43834

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307148    0.002303   10.129914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092221    2.191349   10.102265    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586734    4.035406   10.817679    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780693    1.830260   10.871638    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303541    3.669163   11.629695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484262    1.424347   11.664534    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956752    3.314924   12.514839    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168200    1.078937   12.507947    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680432    2.947322   13.341242    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875650    0.703903   13.326357    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399860    2.549551   14.199977    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611701    0.326325   14.169360    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063467    2.208845   14.977864    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276621   -0.023335   14.975144    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790610    1.834325   15.849151    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587944    4.062734   15.825676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475464    1.452850   16.619338    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291862    3.690090   16.623212    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209853    1.098244   17.476680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980029    3.319590   17.471404    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910990    0.720577   18.274480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679421    2.935352   18.260802    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580340    0.351531   19.073249    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374612    2.583574   19.119031    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858548    4.400946   10.089184    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648520    6.599451   10.064120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394046    6.245234   10.875679    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071731    5.865059   11.681815    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735427    5.508961   12.537441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495071    5.157716   13.373265    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199538    4.790646   14.185610    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657471    6.570369   14.987587    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849221    4.420885   14.982982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387606    6.214481   15.808466    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070774    5.842998   16.632691    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775936    5.481434   17.467216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481092    5.136534   18.246601    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174667    4.778134   19.037924    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946248    6.938710   19.036657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:02:35  -118.001393  -1.31
iter:   2 08:03:28  -121.552109  -1.53  -1.82
iter:   3 08:04:20  -117.622606  -1.87  -1.77
iter:   4 08:05:12  -112.540978  -2.47  -1.88
iter:   5 08:06:05  -112.334836  -2.73  -2.31
iter:   6 08:06:57  -112.069111  -3.08  -2.35
iter:   7 08:07:49  -112.116665c -3.31  -2.58
iter:   8 08:08:40  -111.987527c -3.79  -2.55
iter:   9 08:09:31  -111.981998c -3.95  -2.85
iter:  10 08:10:23  -111.977050c -4.55  -2.95
iter:  11 08:11:14  -111.976761c -4.48  -3.04
iter:  12 08:12:05  -111.974260c -4.56  -3.13
iter:  13 08:12:57  -111.975122c -4.99  -3.26
iter:  14 08:13:49  -111.973924c -5.23  -3.29
iter:  15 08:14:40  -111.973334c -5.19  -3.44
iter:  16 08:15:31  -111.973029c -5.12  -3.57
iter:  17 08:16:22  -111.972610c -5.59  -3.65
iter:  18 08:17:13  -111.972557c -5.98  -3.72
iter:  19 08:18:05  -111.972327c -5.71  -3.76
iter:  20 08:18:56  -111.972179c -6.28  -3.89
iter:  21 08:19:48  -111.972087c -6.56  -3.90
iter:  22 08:20:40  -111.972069c -6.61  -4.03c
iter:  23 08:21:31  -111.972148c -6.37  -4.08c
iter:  24 08:22:23  -111.972183c -6.86  -4.27c
iter:  25 08:23:15  -111.972221c -6.59  -4.34c
iter:  26 08:24:08  -111.972223c -7.07  -4.49c
iter:  27 08:25:00  -111.972186c -7.08  -4.48c
iter:  28 08:25:51  -111.972183c -7.44c -4.55c

Converged after 28 iterations.

Dipole moment: (-2.169887, -0.346421, 0.032854) |e|*Ang

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

Kinetic:       -188.389397
Potential:      +23.731658
External:        +0.000000
XC:             +56.578854
Entropy (-ST):   -2.151275
Local:           -2.817662
--------------------------
Free energy:   -113.047821
Extrapolated:  -111.972183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36710    1.36654
  0   291     -0.34678    1.27553
  0   292     -0.32500    1.17218
  0   293     -0.30103    1.05402

  1   290     -0.35743    1.32399
  1   291     -0.31832    1.13959
  1   292     -0.30080    1.05287
  1   293     -0.27957    0.94683


Fermi level: -0.29022

No gap

Forces in eV/Ang:
  0 Pd    0.16980   -0.01850    0.20239
  1 Pd    0.17995   -0.07614    0.06562
  2 Au    0.07173    0.00928   -0.22027
  3 Pd    0.01193    0.02873   -0.04708
  4 Au   -0.19037    0.02620   -0.24837
  5 Pd   -0.08661    0.06775   -0.14091
  6 Pd   -0.07022    0.00993    0.08754
  7 Pd   -0.12188    0.10277    0.09467
  8 Au    0.09023   -0.04557   -0.01999
  9 Au    0.04672    0.10276    0.07550
 10 Au   -0.03854    0.08081   -0.18163
 11 Pd   -0.01726    0.06565   -0.05448
 12 Pd    0.08501   -0.03336    0.01271
 13 Pd    0.05304    0.03667    0.09537
 14 Au   -0.08761    0.00464   -0.11334
 15 Pd   -0.04103   -0.00761    0.02432
 16 Pd    0.11820   -0.02874    0.13038
 17 Pd    0.02777   -0.08943    0.08351
 18 Au    0.09245    0.10798    0.09266
 19 Pd    0.05634    0.06524    0.19685
 20 Pd    0.08434   -0.08700    0.14617
 21 Pd    0.02635    0.01804    0.13490
 22 Pd   -0.05227    0.02154   -0.05857
 23 Au   -0.07928    0.08277    0.10870
 24 Pd   -0.05094   -0.01416    0.08668
 25 Pd    0.00884   -0.05713   -0.09380
 26 Pd   -0.00948    0.04433   -0.10479
 27 Pd   -0.12077   -0.05767   -0.10811
 28 Pd   -0.04382   -0.06728   -0.00658
 29 Pd    0.10197   -0.16748   -0.08056
 30 Pd   -0.00799   -0.04950   -0.07696
 31 Pd   -0.05496    0.03741    0.04739
 32 Pd   -0.02090   -0.05772    0.07953
 33 Pd    0.02959    0.01717    0.01469
 34 Pd    0.10551    0.06496   -0.05730
 35 Pd    0.03282   -0.05222    0.20287
 36 Pd   -0.03931    0.01091    0.02142
 37 Pd   -0.06847    0.05276   -0.14844
 38 Pd   -0.19287   -0.14846   -0.22973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332765    0.000668   10.166579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116882    2.181054   10.117098    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.594877    4.037644   10.776840    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779481    1.833235   10.862577    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286754    3.673385   11.584038    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474134    1.423207   11.638890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945335    3.319911   12.522371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152183    1.086414   12.514799    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688776    2.945627   13.337913    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876795    0.709489   13.330816    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399251    2.555611   14.186586    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615006    0.325179   14.163985    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070888    2.207309   14.977915    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282089   -0.024186   14.984153    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780061    1.835403   15.845990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583321    4.068980   15.833303    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487083    1.446777   16.633646    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297735    3.685514   16.632948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.227686    1.110533   17.494940    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988312    3.331985   17.500552    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924188    0.707873   18.294251    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680162    2.938397   18.276288    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572762    0.350784   19.064902    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363789    2.597280   19.139995    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850314    4.400295   10.103598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646133    6.593899   10.052214    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.395526    6.254057   10.860832    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057175    5.859084   11.663729    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723538    5.504115   12.539025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509090    5.144590   13.369920    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203516    4.790999   14.181181    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649665    6.569400   14.993765    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842424    4.419549   14.991869    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392198    6.213458   15.811226    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082157    5.846383   16.628223    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781736    5.472327   17.496148    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475738    5.139403   18.245878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166233    4.787575   19.011489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.918369    6.916695   19.000554    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:09  -113.982932  -1.92
iter:   2 08:28:01  -120.096269  -1.80  -2.06
iter:   3 08:28:53  -114.211355  -2.18  -1.83
iter:   4 08:29:45  -112.252332  -2.90  -2.10
iter:   5 08:30:37  -112.113467  -3.34  -2.64
iter:   6 08:31:29  -112.085992c -3.98  -2.80
iter:   7 08:32:20  -112.080829c -4.37  -2.99
iter:   8 08:33:11  -112.076206c -4.23  -3.08
iter:   9 08:34:03  -112.075152c -4.74  -3.21
iter:  10 08:34:54  -112.077486c -5.16  -3.30
iter:  11 08:35:45  -112.073096c -5.18  -3.24
iter:  12 08:36:36  -112.072965c -5.23  -3.48
iter:  13 08:37:27  -112.072813c -5.45  -3.65
iter:  14 08:38:19  -112.072444c -5.97  -3.62
iter:  15 08:39:11  -112.072338c -5.83  -3.80
iter:  16 08:40:02  -112.072378c -5.91  -4.00c
iter:  17 08:40:54  -112.072500c -6.49  -4.19c
iter:  18 08:41:45  -112.072389c -6.89  -4.12c
iter:  19 08:42:37  -112.072402c -6.96  -4.28c
iter:  20 08:43:29  -112.072388c -6.89  -4.34c
iter:  21 08:44:21  -112.072393c -7.25  -4.48c
iter:  22 08:45:13  -112.072378c -7.44c -4.63c

Converged after 22 iterations.

Dipole moment: (-1.572077, 0.732225, -0.092974) |e|*Ang

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

Kinetic:       -190.680897
Potential:      +25.525290
External:        +0.000000
XC:             +56.958966
Entropy (-ST):   -2.137744
Local:           -2.806865
--------------------------
Free energy:   -113.141250
Extrapolated:  -112.072378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37613    1.36390
  0   291     -0.35566    1.27198
  0   292     -0.32870    1.14320
  0   293     -0.31007    1.05104

  1   290     -0.36481    1.31379
  1   291     -0.32431    1.12168
  1   292     -0.30829    1.04216
  1   293     -0.28615    0.93157


Fermi level: -0.29986

No gap

Forces in eV/Ang:
  0 Pd    0.07584   -0.00993    0.00934
  1 Pd    0.09467   -0.04537    0.02715
  2 Au   -0.02499    0.00568   -0.10158
  3 Pd    0.05013    0.03508    0.01974
  4 Au   -0.08395   -0.03509   -0.15233
  5 Pd   -0.06628    0.10172   -0.07923
  6 Pd   -0.05282   -0.02108    0.08437
  7 Pd   -0.01700    0.08332    0.14365
  8 Au    0.03126    0.01288   -0.07293
  9 Au    0.00671   -0.02200   -0.02143
 10 Au   -0.00929    0.03191   -0.05383
 11 Pd   -0.00373    0.08268   -0.02537
 12 Pd   -0.02092   -0.00814    0.06405
 13 Pd    0.00052    0.08183    0.03895
 14 Au    0.03083   -0.00259    0.03377
 15 Pd   -0.01377   -0.08414   -0.01164
 16 Pd    0.06182    0.05429    0.02416
 17 Pd   -0.00808   -0.10236   -0.03716
 18 Au    0.07893    0.09643    0.05578
 19 Pd    0.06576   -0.01561    0.10942
 20 Pd    0.02363   -0.00344    0.04524
 21 Pd    0.01824   -0.04007    0.06115
 22 Pd   -0.03711    0.06103   -0.02497
 23 Au   -0.04652    0.02181    0.05171
 24 Pd    0.00824   -0.04615    0.04320
 25 Pd    0.08953   -0.03509    0.03938
 26 Pd   -0.07955    0.03805   -0.07077
 27 Pd   -0.11580   -0.02887    0.03549
 28 Pd    0.06032   -0.02174   -0.01915
 29 Pd   -0.00265   -0.03960   -0.11743
 30 Pd   -0.04026   -0.05361   -0.06888
 31 Pd    0.01071    0.00106    0.04194
 32 Pd    0.05086   -0.07106    0.06604
 33 Pd    0.01410    0.01156   -0.05750
 34 Pd    0.05926    0.02406   -0.17105
 35 Pd    0.01603    0.01479    0.10077
 36 Pd   -0.01643   -0.02679    0.05178
 37 Pd   -0.10003   -0.00138   -0.01216
 38 Pd   -0.11125   -0.04173   -0.06304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359853   -0.001313   10.192433    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145219    2.168361   10.132504    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.594304    4.040270   10.733039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785346    1.839930   10.859509    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269338    3.670347   11.529006    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459037    1.433309   11.609099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929810    3.321138   12.537520    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141283    1.100214   12.538204    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696077    2.949235   13.324123    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875657    0.704372   13.326591    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399949    2.561265   14.176994    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619219    0.332375   14.158173    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069217    2.206816   14.987307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284120   -0.014674   14.993023    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780163    1.835800   15.856372    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579184    4.062735   15.837811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500733    1.451098   16.643237    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300683    3.670785   16.631262    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252634    1.131205   17.516617    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003580    3.337949   17.534817    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935900    0.700126   18.311913    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681940    2.933902   18.292743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562543    0.358187   19.056273    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350577    2.609358   19.162733    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846572    4.393240   10.119578    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657287    6.586535   10.052693    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385050    6.266342   10.841301    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031912    5.852304   11.658019    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723709    5.500396   12.538135    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516166    5.136522   13.353438    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201906    4.786427   14.171061    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647072    6.565775   15.003618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844842    4.410974   15.006121    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397195    6.212952   15.803877    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096079    5.849079   16.600224    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788100    5.468793   17.528348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470265    5.137374   18.251831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146200    4.793578   18.992165    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884877    6.897362   18.968703    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:46:30  -113.384119  -1.88
iter:   2 08:47:23  -114.340610  -2.11  -2.15
iter:   3 08:48:16  -114.209521  -2.46  -2.11
iter:   4 08:49:08  -112.186649  -3.08  -2.09
iter:   5 08:50:01  -112.158110  -3.74  -2.81
iter:   6 08:50:53  -112.144822c -4.03  -2.88
iter:   7 08:51:46  -112.145454c -4.17  -2.99
iter:   8 08:52:38  -112.137565c -4.52  -3.05
iter:   9 08:53:29  -112.136037c -4.81  -3.21
iter:  10 08:54:21  -112.136770c -4.99  -3.33
iter:  11 08:55:13  -112.134959c -5.04  -3.41
iter:  12 08:56:04  -112.134642c -5.43  -3.55
iter:  13 08:56:55  -112.134550c -5.64  -3.71
iter:  14 08:57:47  -112.134333c -6.01  -3.79
iter:  15 08:58:39  -112.134299c -5.75  -3.86
iter:  16 08:59:31  -112.134185c -6.17  -4.02c
iter:  17 09:00:22  -112.134245c -6.62  -4.08c
iter:  18 09:01:13  -112.134159c -6.69  -4.10c
iter:  19 09:02:06  -112.134156c -6.68  -4.19c
iter:  20 09:02:57  -112.134186c -7.14  -4.32c
iter:  21 09:03:47  -112.134146c -6.98  -4.33c
iter:  22 09:04:38  -112.134182c -7.09  -4.42c
iter:  23 09:05:29  -112.134177c -7.51c -4.67c

Converged after 23 iterations.

Dipole moment: (-1.555417, 1.309628, -0.160421) |e|*Ang

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

Kinetic:       -193.370972
Potential:      +27.693185
External:        +0.000000
XC:             +57.400304
Entropy (-ST):   -2.119853
Local:           -2.796766
--------------------------
Free energy:   -113.194104
Extrapolated:  -112.134177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39104    1.37162
  0   291     -0.36763    1.26663
  0   292     -0.33589    1.11407
  0   293     -0.32201    1.04511

  1   290     -0.37878    1.31763
  1   291     -0.33567    1.11296
  1   292     -0.31860    1.02808
  1   293     -0.29603    0.91545


Fermi level: -0.31298

No gap

Forces in eV/Ang:
  0 Pd    0.00727   -0.00037   -0.03406
  1 Pd   -0.00450   -0.03607   -0.00182
  2 Au   -0.03700   -0.01638   -0.03016
  3 Pd    0.04685    0.02449    0.02800
  4 Au    0.00050   -0.05423   -0.05421
  5 Pd    0.03628    0.03771   -0.01522
  6 Pd   -0.00163   -0.01465    0.05223
  7 Pd    0.00938   -0.00661    0.03711
  8 Au   -0.04348    0.00756   -0.01450
  9 Au    0.01369    0.03154    0.06114
 10 Au   -0.04884    0.04073   -0.03127
 11 Pd   -0.03240    0.07293   -0.01336
 12 Pd    0.03080   -0.01170    0.08138
 13 Pd    0.00855    0.00950   -0.00605
 14 Au    0.03961   -0.03655   -0.01597
 15 Pd    0.02404   -0.04727   -0.03839
 16 Pd    0.03157    0.05252   -0.01199
 17 Pd   -0.01722    0.00100   -0.03534
 18 Au   -0.00132    0.01003    0.05486
 19 Pd    0.02056    0.00826    0.03529
 20 Pd   -0.02847    0.01280   -0.00216
 21 Pd    0.01630   -0.01903    0.03662
 22 Pd    0.00334    0.01645   -0.01335
 23 Au    0.00629   -0.03880    0.00833
 24 Pd    0.00287   -0.01096    0.00784
 25 Pd    0.04471    0.00752    0.04605
 26 Pd   -0.03075   -0.01102   -0.03798
 27 Pd   -0.02256    0.02782    0.06536
 28 Pd    0.00991    0.00555    0.01582
 29 Pd   -0.02766    0.02360   -0.09263
 30 Pd   -0.04323   -0.01386   -0.06177
 31 Pd    0.04033   -0.01302    0.01854
 32 Pd    0.07073   -0.04047   -0.00740
 33 Pd   -0.00608   -0.03643   -0.05361
 34 Pd   -0.01899   -0.03018   -0.09233
 35 Pd   -0.00211    0.05164    0.00125
 36 Pd    0.00684   -0.02571    0.00721
 37 Pd   -0.07492   -0.02508    0.01257
 38 Pd   -0.02904    0.04428    0.04657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368551   -0.001824   10.197630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152377    2.160530   10.137061    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.590507    4.039014   10.716281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791776    1.844372   10.861175    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265110    3.663682   11.506749    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459926    1.438778   11.598687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925514    3.320395   12.547115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138718    1.102125   12.547078    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692632    2.950877   13.319601    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876941    0.707540   13.333625    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394254    2.567649   14.170684    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616698    0.341757   14.155040    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073388    2.205305   14.998841    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286067   -0.012449   14.994561    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783892    1.831493   15.856576    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580986    4.057127   15.835035    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508014    1.457426   16.644849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299902    3.668459   16.627683    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.259146    1.137197   17.529647    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009710    3.341734   17.548599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936042    0.698812   18.316981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684145    2.931218   18.301703    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560309    0.361094   19.052139    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347847    2.608391   19.170532    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845204    4.390729   10.125144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664122    6.585729   10.057080    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379888    6.268281   10.831499    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023292    5.854038   11.662723    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723080    5.500180   12.540324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515637    5.137190   13.339354    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197124    4.784501   14.161609    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650666    6.563013   15.008283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852901    4.404837   15.008507    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397870    6.207983   15.796408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097205    5.845808   16.583842    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789696    5.473357   17.537464    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469552    5.134301   18.253358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132625    4.792777   18.986844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872207    6.896834   18.964447    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:06:44  -112.237305  -2.65
iter:   2 09:07:35  -112.373693  -3.24  -2.73
iter:   3 09:08:27  -112.396417c -3.46  -2.53
iter:   4 09:09:19  -112.155454c -4.02  -2.51
iter:   5 09:10:12  -112.152782c -4.69  -3.24
iter:   6 09:11:04  -112.151510c -4.72  -3.33
iter:   7 09:11:56  -112.150710c -4.99  -3.47
iter:   8 09:12:48  -112.150513c -5.44  -3.59
iter:   9 09:13:41  -112.154221c -5.33  -3.71
iter:  10 09:14:33  -112.150160c -5.63  -3.39
iter:  11 09:15:26  -112.150089c -6.00  -3.89
iter:  12 09:16:19  -112.149984c -6.35  -4.06c
iter:  13 09:17:12  -112.150031c -6.51  -4.16c
iter:  14 09:18:03  -112.149940c -6.47  -4.27c
iter:  15 09:18:56  -112.149918c -6.79  -4.43c
iter:  16 09:19:49  -112.149989c -7.24  -4.37c
iter:  17 09:20:41  -112.149940c -7.35  -4.36c
iter:  18 09:21:34  -112.149941c -7.40  -4.58c
iter:  19 09:22:25  -112.149941c -7.61c -4.72c

Converged after 19 iterations.

Dipole moment: (-1.729441, 1.254132, -0.154623) |e|*Ang

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

Kinetic:       -194.390615
Potential:      +28.512637
External:        +0.000000
XC:             +57.573133
Entropy (-ST):   -2.114296
Local:           -2.787948
--------------------------
Free energy:   -113.207089
Extrapolated:  -112.149941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39546    1.37292
  0   291     -0.37072    1.26187
  0   292     -0.33816    1.10493
  0   293     -0.32602    1.04456

  1   290     -0.38215    1.31426
  1   291     -0.34001    1.11406
  1   292     -0.32272    1.02808
  1   293     -0.29959    0.91266


Fermi level: -0.31710

No gap

Forces in eV/Ang:
  0 Pd   -0.01028   -0.00833   -0.01669
  1 Pd   -0.00473   -0.02114    0.00726
  2 Au   -0.00913   -0.01349   -0.00246
  3 Pd    0.00928   -0.00496    0.02812
  4 Au    0.02530   -0.01637   -0.02162
  5 Pd    0.03445   -0.00375    0.00869
  6 Pd   -0.01065   -0.01257   -0.00083
  7 Pd    0.02615   -0.01244    0.01413
  8 Au   -0.01789    0.01921   -0.01893
  9 Au   -0.01142    0.01346    0.01240
 10 Au    0.00809    0.00995   -0.02000
 11 Pd   -0.00473    0.03116   -0.01124
 12 Pd   -0.01722    0.00663    0.06011
 13 Pd    0.00122    0.01275    0.00075
 14 Au    0.04199   -0.01292    0.05184
 15 Pd    0.00792   -0.01653   -0.00950
 16 Pd    0.00839    0.01218   -0.01582
 17 Pd    0.00141    0.00573   -0.02591
 18 Au   -0.02329   -0.00920    0.02015
 19 Pd    0.01469    0.01090    0.00007
 20 Pd   -0.00492    0.01609   -0.01833
 21 Pd   -0.00421    0.00028   -0.00875
 22 Pd   -0.00363   -0.01707   -0.03250
 23 Au    0.01055   -0.03000   -0.00483
 24 Pd   -0.02061    0.00658    0.01548
 25 Pd    0.01770    0.02694    0.05587
 26 Pd    0.00287   -0.01026   -0.00824
 27 Pd    0.00261    0.01969    0.03242
 28 Pd    0.00432    0.01929    0.00314
 29 Pd   -0.02244    0.02026   -0.07698
 30 Pd   -0.01859   -0.00570   -0.04060
 31 Pd    0.01441   -0.01135    0.02493
 32 Pd    0.01954   -0.00704    0.00777
 33 Pd   -0.00246   -0.01192   -0.02086
 34 Pd   -0.01744   -0.02189   -0.00070
 35 Pd   -0.00643    0.01902   -0.02438
 36 Pd   -0.00772   -0.01137   -0.02214
 37 Pd   -0.02301   -0.00415    0.00311
 38 Pd   -0.01694    0.01248    0.03955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371365   -0.003327   10.198818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155607    2.154444   10.140229    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588630    4.036841   10.708566    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795124    1.845270   10.865237    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265853    3.659568   11.494300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464235    1.440397   11.595288    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921945    3.318517   12.550649    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140602    1.101834   12.552696    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689837    2.953846   13.315216    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875975    0.711029   13.337919    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393506    2.571595   14.164549    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615273    0.349454   14.152032    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072741    2.205576   15.011015    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287236   -0.009620   14.995948    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790312    1.828436   15.863440    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582274    4.053061   15.833169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512410    1.460826   16.644179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300160    3.667774   16.623549    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258857    1.138745   17.537429    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014264    3.345033   17.554690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936227    0.699925   18.317237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684388    2.930560   18.304328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558576    0.359735   19.045701    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347748    2.604669   19.173363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841391    4.390741   10.129918    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668835    6.588816   10.065627    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378599    6.267933   10.826354    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019864    5.856832   11.667763    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723105    5.502342   12.541375    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513177    5.138960   13.323458    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193042    4.782750   14.152367    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653303    6.560760   15.013717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857873    4.401538   15.011118    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398025    6.204918   15.791266    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096033    5.842211   16.578150    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789605    5.476924   17.538704    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467854    5.131851   18.250850    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124562    4.792475   18.984225    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.864080    6.897004   18.966549    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:23:40  -112.190891  -2.97
iter:   2 09:24:30  -112.672160  -3.40  -2.94
iter:   3 09:25:21  -112.166270  -3.72  -2.36
iter:   4 09:26:12  -112.157955  -4.50  -3.16
iter:   5 09:27:03  -112.156819c -5.11  -3.46
iter:   6 09:27:54  -112.156535c -5.28  -3.54
iter:   7 09:28:46  -112.156261c -5.32  -3.66
iter:   8 09:29:36  -112.156253c -5.73  -3.86
iter:   9 09:30:27  -112.156906c -5.90  -3.95
iter:  10 09:31:17  -112.156101c -6.08  -3.74
iter:  11 09:32:08  -112.156159c -6.28  -4.15c
iter:  12 09:32:57  -112.156048c -6.70  -4.24c
iter:  13 09:33:47  -112.156053c -6.82  -4.32c
iter:  14 09:34:37  -112.156030c -6.89  -4.47c
iter:  15 09:35:26  -112.156020c -7.22  -4.57c
iter:  16 09:36:17  -112.156039c -7.61c -4.44c

Converged after 16 iterations.

Dipole moment: (-1.870983, 1.195039, -0.148257) |e|*Ang

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

Kinetic:       -194.355861
Potential:      +28.466725
External:        +0.000000
XC:             +57.571120
Entropy (-ST):   -2.112980
Local:           -2.781532
--------------------------
Free energy:   -113.212529
Extrapolated:  -112.156039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39659    1.37269
  0   291     -0.37115    1.25833
  0   292     -0.33863    1.10138
  0   293     -0.32754    1.04625

  1   290     -0.38277    1.31169
  1   291     -0.34153    1.11571
  1   292     -0.32406    1.02887
  1   293     -0.30083    0.91298


Fermi level: -0.31828

No gap

Forces in eV/Ang:
  0 Pd   -0.00692   -0.00827    0.00062
  1 Pd   -0.00178   -0.01131   -0.00472
  2 Au   -0.00211   -0.00700   -0.00072
  3 Pd   -0.00154   -0.00877    0.00982
  4 Au    0.02157    0.00699   -0.01031
  5 Pd    0.01365   -0.01722    0.01043
  6 Pd    0.00136    0.00149   -0.00550
  7 Pd    0.01133   -0.00965   -0.00660
  8 Au   -0.00096    0.01577    0.00347
  9 Au   -0.00238    0.01577    0.02967
 10 Au    0.01212    0.00274   -0.00873
 11 Pd    0.00184   -0.00328   -0.00040
 12 Pd    0.00504    0.00717    0.01413
 13 Pd   -0.00799   -0.00798    0.00994
 14 Au    0.00642    0.00375    0.01244
 15 Pd    0.01040    0.00934   -0.01591
 16 Pd    0.00298   -0.00992   -0.01354
 17 Pd   -0.00271    0.01003    0.00071
 18 Au   -0.01727   -0.01075    0.01149
 19 Pd   -0.01205    0.00032   -0.00496
 20 Pd   -0.00449    0.00644   -0.00160
 21 Pd    0.00875    0.01382   -0.00174
 22 Pd   -0.00438   -0.01489   -0.02464
 23 Au    0.00085   -0.00680   -0.00941
 24 Pd   -0.00972    0.00818    0.01458
 25 Pd   -0.01082    0.00108    0.02964
 26 Pd    0.01929    0.00044    0.00656
 27 Pd    0.02013    0.01270    0.00494
 28 Pd   -0.00783    0.00498    0.00852
 29 Pd   -0.00721    0.01365   -0.01678
 30 Pd    0.00466    0.01965   -0.00131
 31 Pd    0.00293   -0.00218   -0.00161
 32 Pd   -0.02064    0.00614   -0.00480
 33 Pd    0.00114   -0.01406   -0.02276
 34 Pd   -0.00969   -0.00701    0.02310
 35 Pd   -0.00703    0.00246   -0.01837
 36 Pd   -0.00793   -0.00860   -0.02505
 37 Pd    0.00069   -0.00795    0.00297
 38 Pd   -0.00350   -0.00608    0.02743

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.734    16.733   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.115    95.115   1.3% ||
Hamiltonian:                                13.662     0.075   0.0% |
 Atomic:                                     1.732     0.675   0.0% |
  XC Correction:                             1.057     1.057   0.0% |
 Calculate atomic Hamiltonians:              7.183     7.183   0.1% |
 Communicate:                                0.244     0.244   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.381     4.381   0.1% |
LCAO initialization:                        63.392     0.429   0.0% |
 LCAO eigensolver:                           5.539     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.466     0.466   0.0% |
  Orbital Layouts:                           0.283     0.283   0.0% |
  Potential matrix:                          4.680     4.680   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              55.893    55.893   0.7% |
 Set positions (LCAO WFS):                   1.531     0.384   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.717     0.717   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.473     0.473   0.0% |
Redistribute:                                0.117     0.117   0.0% |
SCF-cycle:                                7325.704   250.763   3.3% ||
 Davidson:                                6240.947  1313.715  17.4% |------|
  Apply H:                                 530.225   520.270   6.9% |--|
   HMM T:                                    9.955     9.955   0.1% |
  Subspace diag:                          1067.521     0.039   0.0% |
   calc_h_matrix:                          750.064   196.799   2.6% ||
    Apply H:                               553.266   541.918   7.2% |--|
     HMM T:                                 11.347    11.347   0.2% |
   diagonalize:                             16.526    16.526   0.2% |
   rotate_psi:                             300.891   300.891   4.0% |-|
  calc. matrices:                         2315.368  1232.240  16.3% |------|
   Apply H:                               1083.128  1062.407  14.1% |-----|
    HMM T:                                  20.721    20.721   0.3% |
  diagonalize:                             420.900   420.900   5.6% |-|
  rotate_psi:                              593.218   593.218   7.9% |--|
 Density:                                  475.952     0.007   0.0% |
  Atomic density matrices:                   1.438     1.438   0.0% |
  Mix:                                     193.692   193.692   2.6% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          280.684   280.677   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              334.237     1.679   0.0% |
  Atomic:                                   48.209    22.730   0.3% |
   XC Correction:                           25.478    25.478   0.3% |
  Calculate atomic Hamiltonians:           175.571   175.571   2.3% ||
  Communicate:                               4.483     4.483   0.1% |
  Poisson:                                   1.267     1.267   0.0% |
  XC 3D grid:                              103.028   103.028   1.4% ||
 Orthonormalize:                            23.804     0.003   0.0% |
  calc_s_matrix:                             4.079     4.079   0.1% |
  inverse-cholesky:                          0.333     0.333   0.0% |
  projections:                              12.875    12.875   0.2% |
  rotate_psi_s:                              6.515     6.515   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.511    36.511   0.5% |
-------------------------------------------------------------------
Total:                                              7551.709 100.0%

Memory usage: 947.80 MiB
Date: Mon Mar 27 09:36:33 2023
