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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 05:07:46 2023
Arch:   x86_64
Pid:    69256
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 ...

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

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

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.12 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     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 Pd     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 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au     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 Au     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 05:09:16  -145.427480
iter:   2 05:09:47  -135.421313  -1.28  -1.20
iter:   3 05:10:19  -130.517812  -1.58  -1.27
iter:   4 05:10:51  -159.503994  -0.72  -1.31
iter:   5 05:11:23  -120.685401  -1.01  -1.29
iter:   6 05:11:54  -116.659650  -1.82  -1.73
iter:   7 05:12:26  -115.389574  -2.24  -1.77
iter:   8 05:12:58  -112.666506  -1.89  -1.85
iter:   9 05:13:30  -112.373672  -2.52  -1.99
iter:  10 05:14:01  -112.529023  -2.81  -2.07
iter:  11 05:14:41  -112.161685  -3.20  -2.10
iter:  12 05:15:27  -112.198976  -3.11  -2.21
iter:  13 05:16:00  -112.067785c -3.12  -2.30
iter:  14 05:16:32  -111.966979c -3.61  -2.41
iter:  15 05:17:04  -111.981350c -3.71  -2.56
iter:  16 05:17:36  -111.918593c -3.76  -2.64
iter:  17 05:18:07  -111.893087c -3.71  -2.78
iter:  18 05:18:39  -111.891767c -4.14  -3.00
iter:  19 05:19:11  -111.887262c -4.64  -3.09
iter:  20 05:19:42  -111.884753c -4.96  -3.18
iter:  21 05:20:13  -111.885453c -5.11  -3.33
iter:  22 05:20:45  -111.884935c -5.39  -3.36
iter:  23 05:21:16  -111.883970c -5.53  -3.40
iter:  24 05:21:48  -111.883588c -5.38  -3.58
iter:  25 05:22:19  -111.883647c -6.14  -3.76
iter:  26 05:22:50  -111.883448c -6.28  -3.79
iter:  27 05:23:22  -111.883475c -6.34  -3.92
iter:  28 05:23:53  -111.883607c -6.46  -4.04c
iter:  29 05:24:24  -111.883510c -6.57  -3.99
iter:  30 05:24:56  -111.883527c -7.05  -4.20c
iter:  31 05:25:27  -111.883604c -6.94  -4.31c
iter:  32 05:25:58  -111.883584c -7.31  -4.33c
iter:  33 05:26:29  -111.883617c -7.69c -4.38c

Converged after 33 iterations.

Dipole moment: (-2.748653, -0.290304, 0.018488) |e|*Ang

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

Kinetic:       -184.621135
Potential:      +22.740898
External:        +0.000000
XC:             +53.620889
Entropy (-ST):   -2.091187
Local:           -2.578676
--------------------------
Free energy:   -112.929210
Extrapolated:  -111.883617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44702    1.47898
  0   288     -0.42449    1.38764
  0   289     -0.40238    1.28990
  0   290     -0.39007    1.23254

  1   287     -0.41963    1.36679
  1   288     -0.38223    1.19516
  1   289     -0.37207    1.14585
  1   290     -0.33903    0.98170


Fermi level: -0.34269

No gap

Forces in eV/Ang:
  0 Au    0.20347   -0.08702    0.04049
  1 Pd    0.10515    0.09912    0.34657
  2 Pd    0.02974    0.29248    0.02534
  3 Au   -0.01454    0.09931   -0.66031
  4 Pd    0.04954    0.18172   -0.14666
  5 Au    0.03223    0.03572   -0.49234
  6 Pd   -0.26232    0.33280    0.02116
  7 Pd   -0.05796    0.11228    0.10930
  8 Pd    0.18167    0.36082    0.13961
  9 Au   -0.19014   -0.22518    0.02058
 10 Pd    0.03552   -0.03501    0.08386
 11 Pd    0.31084   -0.16287    0.00973
 12 Pd   -0.20461   -0.01113   -0.06584
 13 Pd    0.00392   -0.01940    0.00947
 14 Au   -0.03577    0.32970    0.16107
 15 Pd   -0.21878    0.07224   -0.07710
 16 Pd    0.11199   -0.08121   -0.23493
 17 Au    0.21544   -0.14458   -0.04998
 18 Pd    0.32886   -0.11058    0.06843
 19 Pd    0.14461    0.04939    0.30352
 20 Pd   -0.06600   -0.02541    0.17770
 21 Pd   -0.12607    0.05113   -0.00087
 22 Pd   -0.16966    0.02971    0.05083
 23 Au   -0.06170    0.15825    0.42750
 24 Pd   -0.04776   -0.00134    0.23227
 25 Pd   -0.00821   -0.20873   -0.00239
 26 Pd   -0.03385   -0.31276    0.00082
 27 Pd   -0.10424   -0.31014   -0.04200
 28 Pd   -0.14091   -0.14118    0.11525
 29 Pd    0.04583   -0.23759   -0.11295
 30 Pd    0.19279    0.01358   -0.25262
 31 Pd   -0.34482   -0.17384    0.05341
 32 Pd   -0.07019    0.19535   -0.13715
 33 Au   -0.02458   -0.00024    0.02533
 34 Pd    0.29188   -0.04204   -0.06666
 35 Pd    0.11670   -0.06412    0.19471
 36 Pd   -0.20115    0.07937    0.08530
 37 Pd    0.01021    0.07975   -0.22106
 38 Au   -0.02941   -0.17676   -0.11915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299995   -0.008702   10.073063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084996    2.208124   10.103671    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590374    4.059304   10.890774    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791113    1.841774   10.822208    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284602    3.681858   11.692798    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.488039    1.469046   11.658230    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945666    3.330598   12.528806    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171269    1.110334   12.537620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708151    2.967031   13.359876    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876137    0.710219   13.347973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385785    2.561080   14.173526    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618484    0.350082   14.166113    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054020    2.197099   14.977781    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280041   -0.001940   14.985313    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788990    1.864813   15.819698    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565522    4.037279   15.795881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496015    1.457354   16.599323    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301193    3.649228   16.617818    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209951    1.088048   17.448884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986359    3.302257   17.472393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888551    0.730196   18.279037    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677377    2.936063   18.261180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570434    0.369339   19.085574    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376062    2.580406   19.123242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864538    4.396290   10.092241    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663326    6.573763   10.068775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378847    6.196991   10.888321    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064058    5.830884   11.703264    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752640    5.481412   12.538215    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489400    5.105402   13.334620    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196344    4.764151   14.139878    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.629664    6.577252   14.989706    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862295    4.415959   14.970651    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379775    6.228243   15.806124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103669    5.857695   16.616149    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778400    5.489118   17.461512    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464701    5.137098   18.269796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.178086    4.770768   19.058385    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968957    6.943329   19.068576    ( 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 05:27:17  -114.485082  -1.58
iter:   2 05:27:48  -121.923364  -1.84  -2.02
iter:   3 05:28:19  -112.773110  -2.24  -1.74
iter:   4 05:28:51  -112.297903  -2.89  -2.27
iter:   5 05:29:23  -112.191606  -3.33  -2.47
iter:   6 05:29:54  -112.163940c -3.46  -2.63
iter:   7 05:30:25  -112.106098c -3.62  -2.65
iter:   8 05:30:56  -112.101039c -3.88  -2.91
iter:   9 05:31:28  -112.098686c -4.57  -3.01
iter:  10 05:31:59  -112.094465c -4.57  -3.07
iter:  11 05:32:30  -112.093440c -4.58  -3.19
iter:  12 05:33:02  -112.094143c -5.15  -3.36
iter:  13 05:33:34  -112.093817c -5.24  -3.41
iter:  14 05:34:05  -112.093063c -5.34  -3.51
iter:  15 05:34:36  -112.092804c -5.42  -3.70
iter:  16 05:35:08  -112.092489c -5.88  -3.73
iter:  17 05:35:39  -112.092257c -6.15  -3.83
iter:  18 05:36:10  -112.092095c -6.27  -3.91
iter:  19 05:36:42  -112.092046c -6.33  -4.02c
iter:  20 05:37:13  -112.092037c -6.90  -4.11c
iter:  21 05:37:45  -112.092093c -6.75  -4.15c
iter:  22 05:38:16  -112.092126c -7.01  -4.24c
iter:  23 05:38:46  -112.092206c -6.90  -4.31c
iter:  24 05:39:17  -112.092197c -7.17  -4.34c
iter:  25 05:39:48  -112.092186c -7.28  -4.50c
iter:  26 05:40:19  -112.092182c -7.55c -4.59c

Converged after 26 iterations.

Dipole moment: (-2.803074, -0.068167, -0.008944) |e|*Ang

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

Kinetic:       -193.183674
Potential:      +30.186624
External:        +0.000000
XC:             +54.554499
Entropy (-ST):   -2.082936
Local:           -2.608163
--------------------------
Free energy:   -113.133650
Extrapolated:  -112.092182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45280    1.46272
  0   288     -0.43565    1.39273
  0   289     -0.41435    1.29907
  0   290     -0.39958    1.23045

  1   287     -0.42624    1.35219
  1   288     -0.39775    1.22174
  1   289     -0.38535    1.16206
  1   290     -0.34734    0.97347


Fermi level: -0.35265

No gap

Forces in eV/Ang:
  0 Au    0.16952   -0.06873    0.04147
  1 Pd    0.02677    0.02861    0.22223
  2 Pd   -0.02102    0.06092   -0.02136
  3 Au    0.06534   -0.03055   -0.13861
  4 Pd   -0.06599   -0.01785   -0.12963
  5 Au   -0.09932    0.02012   -0.24578
  6 Pd    0.05937   -0.10256    0.05871
  7 Pd   -0.11642    0.01096    0.03051
  8 Pd   -0.03107   -0.13619   -0.10672
  9 Au    0.13027    0.09212   -0.03034
 10 Pd   -0.02901   -0.00900   -0.07973
 11 Pd   -0.01296    0.02780   -0.12183
 12 Pd    0.04980   -0.01451    0.00661
 13 Pd    0.00153    0.02885   -0.04440
 14 Au   -0.12368   -0.04869   -0.06803
 15 Pd    0.05195    0.07721    0.05713
 16 Pd    0.09576    0.01285    0.06072
 17 Au    0.00332   -0.02147    0.06280
 18 Pd    0.10141    0.03534    0.12911
 19 Pd    0.06488    0.03420    0.19905
 20 Pd   -0.00320   -0.01600    0.09377
 21 Pd    0.03478   -0.00945    0.07265
 22 Pd   -0.04519    0.06209   -0.03356
 23 Au   -0.05917    0.04190    0.12572
 24 Pd   -0.02220    0.01607    0.09235
 25 Pd    0.03284   -0.05140    0.01386
 26 Pd   -0.01524    0.03782   -0.03868
 27 Pd   -0.05955    0.05284   -0.16374
 28 Pd   -0.09421    0.00218    0.02243
 29 Pd    0.08999   -0.00053    0.05828
 30 Pd   -0.02715    0.01754    0.02429
 31 Pd    0.00114    0.01212    0.02799
 32 Pd   -0.10862   -0.01376    0.01684
 33 Au   -0.03395   -0.02426   -0.03652
 34 Pd    0.08057   -0.01023   -0.08460
 35 Pd    0.06937   -0.05879    0.17497
 36 Pd   -0.05657   -0.02596    0.00519
 37 Pd   -0.05688    0.04945   -0.15829
 38 Au   -0.04444   -0.05914   -0.07764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.324326   -0.018669   10.078803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090504    2.213708   10.137387    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588611    4.073051   10.888871    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798370    1.840491   10.791046    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278068    3.683930   11.674397    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477240    1.472198   11.618454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946577    3.326278   12.536107    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156426    1.114169   12.543657    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708686    2.959444   13.350666    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886930    0.715782   13.344918    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383226    2.559237   14.166180    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624070    0.349595   14.152185    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055137    2.195159   14.977048    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280307    0.000968   14.980372    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773810    1.866679   15.815471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566565    4.047894   15.800757    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509692    1.456994   16.601016    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306493    3.643437   16.623972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229231    1.089630   17.465441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997193    3.307356   17.502435    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886675    0.727758   18.293981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678541    2.936132   18.269597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561316    0.377228   19.082835    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367783    2.588882   19.147596    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860871    4.398126   10.108265    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666953    6.563033   10.070329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376304    6.194249   10.883847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054763    5.829947   11.683289    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738483    5.478445   12.543450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500896    5.099920   13.338812    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197589    4.766498   14.136936    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.621930    6.574694   14.994175    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848078    4.418816   14.969478    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375271    6.225420   15.802460    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119685    5.855548   16.604802    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789119    5.480827   17.486275    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453541    5.135893   18.272345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171713    4.778331   19.034959    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963124    6.932427   19.056841    ( 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 05:41:15  -113.733281  -2.10
iter:   2 05:41:59  -124.550309  -1.74  -2.10
iter:   3 05:42:44  -113.295600  -2.26  -1.71
iter:   4 05:43:27  -112.348809  -2.88  -2.27
iter:   5 05:44:09  -112.191303  -3.46  -2.63
iter:   6 05:44:52  -112.193702c -3.99  -2.90
iter:   7 05:45:34  -112.169943c -4.43  -2.92
iter:   8 05:46:17  -112.164287c -4.49  -3.13
iter:   9 05:47:00  -112.163184c -4.76  -3.28
iter:  10 05:47:44  -112.162617c -5.16  -3.38
iter:  11 05:48:27  -112.162645c -5.31  -3.56
iter:  12 05:49:10  -112.162427c -5.61  -3.57
iter:  13 05:50:01  -112.162768c -5.67  -3.69
iter:  14 05:50:44  -112.162300c -6.05  -3.72
iter:  15 05:51:26  -112.162254c -5.94  -3.93
iter:  16 05:52:10  -112.162123c -6.29  -4.10c
iter:  17 05:52:52  -112.162013c -6.60  -4.22c
iter:  18 05:53:34  -112.161997c -6.97  -4.30c
iter:  19 05:54:16  -112.161987c -6.97  -4.36c
iter:  20 05:55:00  -112.162015c -7.12  -4.31c
iter:  21 05:55:41  -112.162037c -7.29  -4.55c
iter:  22 05:56:23  -112.162043c -7.68c -4.67c

Converged after 22 iterations.

Dipole moment: (-2.875067, 0.579085, -0.085102) |e|*Ang

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

Kinetic:       -195.588779
Potential:      +32.115387
External:        +0.000000
XC:             +54.932225
Entropy (-ST):   -2.070467
Local:           -2.585643
--------------------------
Free energy:   -113.197277
Extrapolated:  -112.162043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45656    1.45088
  0   288     -0.44246    1.39294
  0   289     -0.42144    1.30059
  0   290     -0.40540    1.22602

  1   287     -0.42944    1.33657
  1   288     -0.40714    1.23427
  1   289     -0.39356    1.16917
  1   290     -0.35152    0.96063


Fermi level: -0.35940

No gap

Forces in eV/Ang:
  0 Au    0.10878   -0.01651   -0.00350
  1 Pd    0.00881   -0.01133    0.10939
  2 Pd   -0.03097   -0.00165    0.00347
  3 Au    0.03089   -0.04469   -0.05751
  4 Pd   -0.05324   -0.02937   -0.05137
  5 Au   -0.02155    0.00225   -0.15543
  6 Pd    0.03407   -0.07954    0.05529
  7 Pd   -0.05827   -0.02266    0.02392
  8 Pd   -0.00923   -0.06163   -0.06443
  9 Au    0.02285   -0.00343   -0.06813
 10 Pd   -0.03803    0.01155   -0.06081
 11 Pd   -0.00997    0.05586   -0.06226
 12 Pd    0.00219   -0.00294    0.04844
 13 Pd   -0.01158    0.03996   -0.02415
 14 Au    0.03000   -0.02958    0.02525
 15 Pd   -0.01271   -0.06221    0.00905
 16 Pd   -0.00423    0.01581    0.04882
 17 Au   -0.00694   -0.02237    0.00618
 18 Pd    0.01479    0.05719    0.08264
 19 Pd    0.03344    0.00805    0.10199
 20 Pd    0.03519   -0.00430    0.03768
 21 Pd    0.04394   -0.05688    0.01437
 22 Pd    0.00442    0.02831   -0.06105
 23 Au   -0.02648   -0.00264    0.04440
 24 Pd    0.00164   -0.02380    0.03767
 25 Pd    0.05080    0.03210    0.05389
 26 Pd   -0.01368    0.06752   -0.05189
 27 Pd   -0.06041    0.04937   -0.07286
 28 Pd    0.01855    0.06175    0.02790
 29 Pd   -0.01361    0.03495    0.00867
 30 Pd   -0.05132   -0.00187   -0.00068
 31 Pd    0.02080    0.00442    0.00548
 32 Pd    0.01761   -0.06163    0.06116
 33 Au    0.04364    0.05094   -0.00436
 34 Pd   -0.00262    0.01835   -0.06620
 35 Pd    0.00997   -0.02357    0.08008
 36 Pd    0.02807   -0.02064    0.01045
 37 Pd   -0.08090    0.04265   -0.07078
 38 Au   -0.05323    0.00198   -0.03901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353487   -0.026163   10.080894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095397    2.215310   10.172067    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583417    4.081893   10.889094    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805759    1.834247   10.761206    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267845    3.682525   11.657406    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470315    1.474205   11.572129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948684    3.316625   12.547933    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140866    1.113502   12.551228    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709956    2.951876   13.338944    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891837    0.714078   13.333159    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376691    2.559930   14.154930    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628873    0.356095   14.137270    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053011    2.193827   14.983633    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278599    0.008167   14.974834    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772616    1.867249   15.820261    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561822    4.042773   15.802894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515551    1.458258   16.606161    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310337    3.635707   16.626494    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243231    1.097831   17.485682    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008531    3.311195   17.533986    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890716    0.725825   18.307956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684243    2.927742   18.274946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556328    0.385055   19.072754    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.359658    2.593762   19.169583    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859131    4.394952   10.123400    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676311    6.561355   10.079515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372709    6.199693   10.873903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040222    5.833166   11.663750    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734342    5.485296   12.551452    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503528    5.100199   13.340135    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192513    4.767241   14.132202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.617608    6.572027   14.997427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844760    4.412706   14.976943    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380300    6.232572   15.800787    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129185    5.857124   16.589116    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796253    5.473131   17.510861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451168    5.133259   18.276150    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156553    4.789048   19.011979    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.952046    6.926302   19.044641    ( 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 05:57:29  -113.145207  -2.13
iter:   2 05:58:12  -114.567096  -2.21  -2.20
iter:   3 05:58:54  -113.408554  -2.54  -2.09
iter:   4 05:59:36  -112.256745  -3.21  -2.20
iter:   5 06:00:19  -112.214536  -3.89  -2.86
iter:   6 06:01:01  -112.207240c -4.26  -3.02
iter:   7 06:01:42  -112.202557c -4.48  -3.11
iter:   8 06:02:13  -112.201305c -4.74  -3.26
iter:   9 06:02:44  -112.200601c -5.11  -3.35
iter:  10 06:03:16  -112.201459c -5.20  -3.48
iter:  11 06:03:47  -112.201559c -5.25  -3.50
iter:  12 06:04:18  -112.200404c -5.73  -3.58
iter:  13 06:04:50  -112.200456c -6.06  -3.75
iter:  14 06:05:22  -112.200423c -5.91  -3.85
iter:  15 06:05:53  -112.200303c -6.06  -4.00
iter:  16 06:06:24  -112.200191c -6.37  -4.09c
iter:  17 06:06:55  -112.200046c -6.65  -4.10c
iter:  18 06:07:27  -112.200043c -7.13  -4.20c
iter:  19 06:07:58  -112.200010c -6.77  -4.26c
iter:  20 06:08:29  -112.200048c -7.14  -4.42c
iter:  21 06:09:00  -112.200070c -7.33  -4.62c
iter:  22 06:09:32  -112.200089c -7.36  -4.72c
iter:  23 06:10:02  -112.200099c -7.63c -4.92c

Converged after 23 iterations.

Dipole moment: (-2.723909, 0.978774, -0.132107) |e|*Ang

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

Kinetic:       -197.183318
Potential:      +33.395721
External:        +0.000000
XC:             +55.192100
Entropy (-ST):   -2.058044
Local:           -2.575580
--------------------------
Free energy:   -113.229121
Extrapolated:  -112.200099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46142    1.43912
  0   288     -0.44973    1.39076
  0   289     -0.42805    1.29523
  0   290     -0.41239    1.22224

  1   287     -0.43374    1.32097
  1   288     -0.41616    1.24005
  1   289     -0.40075    1.16621
  1   290     -0.35669    0.94752


Fermi level: -0.36719

No gap

Forces in eV/Ang:
  0 Au    0.04285   -0.00072   -0.04283
  1 Pd    0.00335   -0.02129   -0.00438
  2 Pd   -0.02713   -0.03395   -0.00099
  3 Au    0.00547   -0.01809   -0.01521
  4 Pd   -0.02612    0.00242    0.00907
  5 Au    0.04364   -0.01617   -0.06770
  6 Pd    0.01745    0.01029    0.05509
  7 Pd   -0.02859   -0.01842    0.02539
  8 Pd   -0.02371   -0.02084   -0.04332
  9 Au   -0.01260    0.03142    0.03923
 10 Pd   -0.02606    0.03084   -0.02953
 11 Pd   -0.02241    0.03953   -0.03049
 12 Pd    0.02549   -0.01411    0.04575
 13 Pd   -0.01401   -0.00666    0.02276
 14 Au    0.00404   -0.05943   -0.01489
 15 Pd    0.03262   -0.01141   -0.00543
 16 Pd    0.01174    0.02510    0.00384
 17 Au   -0.03510    0.01455   -0.04292
 18 Pd   -0.01385    0.02510    0.02747
 19 Pd   -0.00468    0.00329    0.02880
 20 Pd    0.01381   -0.01892    0.00545
 21 Pd    0.03156   -0.01530    0.02579
 22 Pd    0.02415   -0.00852   -0.00897
 23 Au    0.01225   -0.00295   -0.00589
 24 Pd    0.01540   -0.02713    0.02330
 25 Pd    0.02758    0.03395    0.01321
 26 Pd    0.01291    0.02870   -0.05073
 27 Pd   -0.02032   -0.00472    0.00462
 28 Pd   -0.00473    0.01176    0.03184
 29 Pd   -0.03436    0.05215    0.00531
 30 Pd   -0.02276   -0.00221   -0.02182
 31 Pd    0.03592    0.01477    0.03862
 32 Pd    0.03351   -0.03884    0.03724
 33 Au    0.00516   -0.03096   -0.01635
 34 Pd   -0.01292    0.00000   -0.03932
 35 Pd   -0.01012    0.01408    0.00373
 36 Pd    0.04090   -0.01140   -0.01946
 37 Pd   -0.05825    0.02388    0.01348
 38 Au   -0.03893    0.02152    0.01083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.368578   -0.029076   10.076391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097755    2.213650   10.183509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578590    4.081556   10.888967    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808755    1.830583   10.747620    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261634    3.683206   11.652638    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473603    1.472939   11.547595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950708    3.316313   12.558565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132100    1.111572   12.557151    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707805    2.947907   13.330231    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891577    0.717411   13.335187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371634    2.563856   14.148075    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628521    0.362276   14.128693    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055225    2.191499   14.990928    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276394    0.009225   14.976098    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771671    1.860855   15.819723    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564263    4.040999   15.802818    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519825    1.461541   16.607313    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307785    3.634825   16.621831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247273    1.102871   17.495613    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011935    3.313080   17.548561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893164    0.722646   18.313716    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689427    2.923853   18.280194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557054    0.386530   19.069070    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.358466    2.595673   19.177293    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860290    4.390778   10.132005    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682421    6.563934   10.083595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373209    6.203584   10.864567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033022    5.832314   11.657993    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731275    5.487862   12.558279    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500675    5.105895   13.341089    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189002    4.767345   14.127210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.619573    6.572558   15.003713    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847066    4.406979   14.983099    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381817    6.230129   15.798079    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131892    5.857232   16.579146    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797819    5.472273   17.519758    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454469    5.131296   18.275013    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144851    4.795566   19.005719    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.943767    6.926260   19.041836    ( 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 06:10:50  -112.315913  -2.76
iter:   2 06:11:21  -112.294771  -3.19  -2.68
iter:   3 06:11:53  -112.215108c -3.91  -2.79
iter:   4 06:12:25  -112.215655c -4.51  -3.31
iter:   5 06:12:56  -112.214259c -4.83  -3.27
iter:   6 06:13:28  -112.211807c -4.89  -3.34
iter:   7 06:14:00  -112.211306c -5.17  -3.53
iter:   8 06:14:31  -112.211060c -5.43  -3.65
iter:   9 06:15:03  -112.211143c -5.60  -3.83
iter:  10 06:15:35  -112.211039c -5.97  -3.98
iter:  11 06:16:07  -112.211090c -6.19  -4.01c
iter:  12 06:16:39  -112.211228c -6.35  -4.14c
iter:  13 06:17:11  -112.210994c -6.40  -3.89
iter:  14 06:17:43  -112.210947c -6.73  -4.35c
iter:  15 06:18:15  -112.210908c -6.94  -4.49c
iter:  16 06:18:46  -112.210894c -7.16  -4.57c
iter:  17 06:19:18  -112.210905c -7.54c -4.66c

Converged after 17 iterations.

Dipole moment: (-2.682464, 1.069741, -0.142098) |e|*Ang

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

Kinetic:       -197.879312
Potential:      +33.936488
External:        +0.000000
XC:             +55.324461
Entropy (-ST):   -2.053166
Local:           -2.565958
--------------------------
Free energy:   -113.237488
Extrapolated:  -112.210905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46464    1.43647
  0   288     -0.45232    1.38531
  0   289     -0.43175    1.29445
  0   290     -0.41541    1.21816

  1   287     -0.43762    1.32103
  1   288     -0.42047    1.24215
  1   289     -0.40391    1.16280
  1   290     -0.35938    0.94164


Fermi level: -0.37106

No gap

Forces in eV/Ang:
  0 Au    0.01940   -0.01354   -0.03012
  1 Pd   -0.00669   -0.00627   -0.01675
  2 Pd   -0.00338   -0.00876    0.00128
  3 Au   -0.00059   -0.01700    0.01291
  4 Pd   -0.00493    0.00972    0.01760
  5 Au    0.04095   -0.01847   -0.02702
  6 Pd   -0.01303    0.00972    0.00837
  7 Pd    0.00822   -0.00766    0.00500
  8 Pd   -0.00141    0.00311   -0.02147
  9 Au   -0.02878    0.00657    0.00633
 10 Pd   -0.00780    0.01824   -0.01758
 11 Pd   -0.01020    0.01559   -0.01290
 12 Pd   -0.01099   -0.00202    0.03202
 13 Pd   -0.00460   -0.00958    0.02624
 14 Au    0.03663   -0.01211    0.03064
 15 Pd   -0.01045   -0.02069   -0.00677
 16 Pd   -0.01596    0.00200   -0.00973
 17 Au    0.00490    0.01165   -0.02096
 18 Pd   -0.02380    0.01262    0.00420
 19 Pd   -0.01428    0.00065   -0.00309
 20 Pd    0.01633   -0.00831   -0.00900
 21 Pd    0.00388    0.00083   -0.01039
 22 Pd    0.01143   -0.01363   -0.00919
 23 Au    0.02342    0.00216   -0.02285
 24 Pd    0.00830    0.00210    0.01236
 25 Pd    0.00933    0.00991    0.02260
 26 Pd   -0.00194    0.00078   -0.01809
 27 Pd    0.01451   -0.00657    0.00440
 28 Pd    0.00422    0.01077    0.01452
 29 Pd   -0.03541    0.03724   -0.03001
 30 Pd   -0.00698   -0.00126   -0.01408
 31 Pd    0.00298    0.00009    0.03901
 32 Pd    0.03474   -0.01772    0.03309
 33 Au    0.02052   -0.00061   -0.00981
 34 Pd   -0.02023   -0.00938    0.01220
 35 Pd   -0.01187    0.01186   -0.01506
 36 Pd    0.01383   -0.00219   -0.02051
 37 Pd   -0.02128    0.00418    0.02072
 38 Au   -0.02323    0.00831    0.01665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.375925   -0.031996   10.071515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097609    2.212553   10.185442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576785    4.080606   10.888959    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809835    1.827217   10.745205    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259001    3.684516   11.653005    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.479228    1.470295   11.536464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949938    3.316835   12.562722    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130263    1.110118   12.559473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706823    2.946384   13.324505    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888573    0.719779   13.336402    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369144    2.567214   14.143522    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626920    0.366099   14.124074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054721    2.190549   14.997044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275238    0.008391   14.979617    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775464    1.857232   15.823123    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563918    4.038327   15.802280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519391    1.462743   16.606740    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307732    3.636059   16.618272    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245700    1.106039   17.499441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011266    3.313843   17.552973    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895916    0.720646   18.314514    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691494    2.922930   18.280621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558514    0.385471   19.066736    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360913    2.596663   19.176888    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861557    4.390097   10.136321    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685391    6.565622   10.087665    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373010    6.204967   10.859580    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032785    5.831615   11.656142    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730482    5.489949   12.562031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495838    5.112305   13.337777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186992    4.767311   14.124301    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.620568    6.572832   15.010619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851564    4.403075   14.989137    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.384670    6.229228   15.795859    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130341    5.855961   16.577729    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797047    5.473285   17.521034    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456828    5.130332   18.272020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138743    4.798044   19.005973    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.938352    6.927028   19.042890    ( 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 06:20:07  -112.263568  -3.29
iter:   2 06:20:39  -112.951441  -3.23  -2.85
iter:   3 06:21:10  -112.227046  -3.60  -2.29
iter:   4 06:21:42  -112.215441  -4.54  -3.18
iter:   5 06:22:14  -112.215298c -5.22  -3.58
iter:   6 06:22:45  -112.214808c -5.45  -3.61
iter:   7 06:23:17  -112.214657c -5.62  -3.79
iter:   8 06:23:49  -112.214756c -6.11  -3.95
iter:   9 06:24:21  -112.214788c -6.21  -4.00
iter:  10 06:24:53  -112.214562c -6.34  -3.91
iter:  11 06:25:24  -112.214587c -6.62  -4.22c
iter:  12 06:25:56  -112.214547c -6.90  -4.34c
iter:  13 06:26:27  -112.214519c -7.09  -4.38c
iter:  14 06:27:05  -112.214501c -7.10  -4.55c
iter:  15 06:27:49  -112.214490c -7.51c -4.74c

Converged after 15 iterations.

Dipole moment: (-2.520626, 1.188920, -0.154955) |e|*Ang

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

Kinetic:       -198.122811
Potential:      +34.133638
External:        +0.000000
XC:             +55.365363
Entropy (-ST):   -2.052562
Local:           -2.564398
--------------------------
Free energy:   -113.240771
Extrapolated:  -112.214490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46556    1.43509
  0   288     -0.45313    1.38338
  0   289     -0.43319    1.29525
  0   290     -0.41663    1.21798

  1   287     -0.43935    1.32311
  1   288     -0.42214    1.24403
  1   289     -0.40468    1.16037
  1   290     -0.36031    0.93997


Fermi level: -0.37233

No gap

Forces in eV/Ang:
  0 Au    0.01119   -0.01811   -0.02042
  1 Pd    0.00186    0.00206   -0.00479
  2 Pd    0.00401   -0.00860   -0.00364
  3 Au   -0.00101   -0.00109    0.01311
  4 Pd    0.00482    0.00786    0.01077
  5 Au    0.01823   -0.01115   -0.00882
  6 Pd   -0.01341    0.00557   -0.00407
  7 Pd    0.00568    0.00194    0.00050
  8 Pd    0.00532    0.00798   -0.00338
  9 Au   -0.01872    0.01063    0.01557
 10 Pd   -0.00248    0.00249   -0.00721
 11 Pd    0.00902    0.00070   -0.01577
 12 Pd   -0.00447   -0.00182    0.00798
 13 Pd   -0.00576   -0.00544    0.01125
 14 Au    0.00792    0.00573    0.00789
 15 Pd    0.00008   -0.00138   -0.01750
 16 Pd    0.00344   -0.00166   -0.01584
 17 Au    0.00288    0.00163   -0.00580
 18 Pd   -0.01501   -0.00252    0.00615
 19 Pd   -0.00700   -0.00369   -0.00725
 20 Pd    0.00237    0.00292   -0.00494
 21 Pd   -0.00044    0.00874   -0.00448
 22 Pd    0.00235    0.00169   -0.00675
 23 Au    0.01518   -0.00044   -0.02224
 24 Pd    0.00780   -0.00736    0.00839
 25 Pd   -0.00312   -0.00133    0.01087
 26 Pd    0.00422   -0.00311   -0.00159
 27 Pd    0.01214    0.00427    0.00568
 28 Pd   -0.00304   -0.00060    0.02006
 29 Pd   -0.01794    0.01146   -0.01289
 30 Pd    0.00681    0.00697   -0.00680
 31 Pd   -0.00813   -0.00048    0.01500
 32 Pd    0.00171   -0.00419    0.00751
 33 Au    0.00830   -0.00680   -0.01762
 34 Pd   -0.00033   -0.00580    0.02051
 35 Pd   -0.01226    0.00679   -0.00579
 36 Pd   -0.00659   -0.00222   -0.01801
 37 Pd    0.00119   -0.00893    0.01439
 38 Au   -0.00566    0.00188    0.01290

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.087    13.087   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.745    71.745   1.5% ||
Hamiltonian:                                12.994     0.056   0.0% |
 Atomic:                                     4.392     3.433   0.1% |
  XC Correction:                             0.959     0.959   0.0% |
 Calculate atomic Hamiltonians:              4.831     4.831   0.1% |
 Communicate:                                0.342     0.342   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.333     3.333   0.1% |
LCAO initialization:                        45.713     0.382   0.0% |
 LCAO eigensolver:                           3.918     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.105     0.105   0.0% |
  Orbital Layouts:                           0.233     0.233   0.0% |
  Potential matrix:                          3.504     3.504   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              40.423    40.423   0.8% |
 Set positions (LCAO WFS):                   0.991     0.213   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.497     0.497   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.327     0.327   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                4648.371   137.188   2.8% ||
 Davidson:                                3925.420   813.141  16.9% |------|
  Apply H:                                 395.646   385.231   8.0% |--|
   HMM T:                                   10.415    10.415   0.2% |
  Subspace diag:                           687.591     0.037   0.0% |
   calc_h_matrix:                          502.139   109.245   2.3% ||
    Apply H:                               392.894   382.002   7.9% |--|
     HMM T:                                 10.892    10.892   0.2% |
   diagonalize:                             10.423    10.423   0.2% |
   rotate_psi:                             174.992   174.992   3.6% ||
  calc. matrices:                         1441.566   659.636  13.7% |----|
   Apply H:                                781.931   761.449  15.8% |-----|
    HMM T:                                  20.481    20.481   0.4% |
  diagonalize:                             248.376   248.376   5.2% |-|
  rotate_psi:                              339.100   339.100   7.0% |--|
 Density:                                  337.744     0.007   0.0% |
  Atomic density matrices:                   1.223     1.223   0.0% |
  Mix:                                     137.613   137.613   2.9% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          198.808   198.802   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              233.329     1.268   0.0% |
  Atomic:                                   47.311    25.844   0.5% |
   XC Correction:                           21.467    21.467   0.4% |
  Calculate atomic Hamiltonians:           107.308   107.308   2.2% ||
  Communicate:                               3.108     3.108   0.1% |
  Poisson:                                   0.842     0.842   0.0% |
  XC 3D grid:                               73.492    73.492   1.5% ||
 Orthonormalize:                            14.690     0.003   0.0% |
  calc_s_matrix:                             2.312     2.312   0.0% |
  inverse-cholesky:                          0.196     0.196   0.0% |
  projections:                               8.285     8.285   0.2% |
  rotate_psi_s:                              3.895     3.895   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.947    26.947   0.6% |
-------------------------------------------------------------------
Total:                                              4819.218 100.0%

Memory usage: 942.96 MiB
Date: Mon Mar 27 06:28:05 2023
