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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 07:00:20 2023
Arch:   x86_64
Pid:    33958
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: -8007837.612181

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: 176.07 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Au                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Au       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:27  -146.427060
iter:   2 07:03:17  -137.734690  -1.29  -1.20
iter:   3 07:04:07  -138.606743  -1.57  -1.26
iter:   4 07:04:57  -155.355436  -1.05  -1.26
iter:   5 07:05:46  -134.926463  -0.65  -1.24
iter:   6 07:06:35  -124.059181  -1.42  -1.59
iter:   7 07:07:24  -116.162658  -1.57  -1.76
iter:   8 07:08:13  -114.853153  -2.36  -1.79
iter:   9 07:09:03  -114.689107  -2.20  -1.88
iter:  10 07:09:53  -113.233039  -2.42  -1.92
iter:  11 07:10:43  -112.872737  -2.53  -2.04
iter:  12 07:11:33  -112.799962  -3.01  -2.13
iter:  13 07:12:24  -112.791491c -3.25  -2.19
iter:  14 07:13:15  -112.782661c -3.10  -2.25
iter:  15 07:14:04  -112.584695c -3.04  -2.29
iter:  16 07:14:54  -112.600809c -3.59  -2.50
iter:  17 07:15:46  -112.541320c -4.03  -2.55
iter:  18 07:16:36  -112.525647c -4.05  -2.63
iter:  19 07:17:26  -112.512182c -3.70  -2.75
iter:  20 07:18:20  -112.514560c -4.31  -2.94
iter:  21 07:19:09  -112.509697c -4.54  -2.97
iter:  22 07:19:59  -112.507768c -4.77  -3.09
iter:  23 07:20:49  -112.506510c -4.61  -3.24
iter:  24 07:21:41  -112.506048c -5.41  -3.41
iter:  25 07:22:31  -112.505221c -5.75  -3.53
iter:  26 07:23:21  -112.505498c -5.73  -3.67
iter:  27 07:24:12  -112.504938c -5.62  -3.73
iter:  28 07:25:03  -112.505277c -6.34  -3.74
iter:  29 07:25:54  -112.504967c -6.71  -3.89
iter:  30 07:26:44  -112.504911c -6.40  -4.04c
iter:  31 07:27:35  -112.504684c -6.59  -4.10c
iter:  32 07:28:26  -112.504742c -7.20  -4.28c
iter:  33 07:29:18  -112.504707c -7.22  -4.41c
iter:  34 07:30:09  -112.504939c -7.18  -4.42c
iter:  35 07:31:01  -112.504779c -7.54c -4.37c

Converged after 35 iterations.

Dipole moment: (1.815324, 1.178907, -0.192662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -185.811771
Potential:      +16.330755
External:        +0.000000
XC:             +61.140768
Entropy (-ST):   -2.278325
Local:           -3.025368
--------------------------
Free energy:   -113.643941
Extrapolated:  -112.504779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41107    1.45410
  0   293     -0.38740    1.35528
  0   294     -0.36647    1.26069
  0   295     -0.34781    1.17184

  1   292     -0.37279    1.28990
  1   293     -0.35875    1.22436
  1   294     -0.34006    1.13399
  1   295     -0.33121    1.09031


Fermi level: -0.31310

No gap

Forces in eV/Ang:
  0 Pd    0.21536    0.01900    0.44884
  1 Pd    0.16233    0.02729    0.32017
  2 Pd   -0.11011   -0.05127    0.10516
  3 Pd   -0.04792    0.21330    0.05414
  4 Pd   -0.04629    0.02392   -0.21768
  5 Pd   -0.09380    0.12860   -0.25567
  6 Pd   -0.01656    0.09993   -0.18720
  7 Au   -0.07441    0.03004   -0.12002
  8 Pd    0.15237   -0.09683   -0.08163
  9 Pd    0.02423    0.05502    0.19931
 10 Pd   -0.09334    0.08654    0.13417
 11 Pd    0.12578    0.12589    0.08044
 12 Pd   -0.08281   -0.09799    0.12202
 13 Pd   -0.10452    0.10510    0.08395
 14 Pd   -0.05254    0.02437   -0.07322
 15 Pd   -0.05617   -0.22378   -0.13837
 16 Pd    0.18531    0.20318   -0.21996
 17 Pd    0.15985   -0.43313   -0.19293
 18 Pd    0.16256    0.05891    0.19925
 19 Pd    0.08767   -0.14406    0.29358
 20 Pd   -0.25134    0.19613   -0.03280
 21 Pd   -0.09907    0.00406   -0.09119
 22 Au    0.04120    0.57292    0.53296
 23 Pd    0.10061   -0.12710   -0.16455
 24 Pd   -0.02042   -0.04655    0.29089
 25 Pd   -0.05466   -0.03129   -0.02857
 26 Au    0.06825   -0.07234   -0.42837
 27 Pd   -0.12272   -0.22786   -0.21675
 28 Pd    0.06816   -0.11584   -0.05192
 29 Pd   -0.04793   -0.17660    0.02776
 30 Pd   -0.02398   -0.01261   -0.09033
 31 Pd   -0.07969    0.17848   -0.10858
 32 Au   -0.01750   -0.00580   -0.04982
 33 Au   -0.04328    0.03679   -0.52329
 34 Pd    0.39515    0.02222   -0.06156
 35 Pd   -0.01495    0.08120    0.28470
 36 Au   -0.56385   -0.15255    0.56100
 37 Au    0.23022   -0.19596    0.14799
 38 Pd   -0.06422   -0.07476   -0.49930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301184    0.001900   10.113898    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090714    2.200941   10.101031    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576389    4.024928   10.898755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787775    1.853173   10.893653    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275019    3.666078   11.685696    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475436    1.478335   11.681897    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970240    3.307311   12.507970    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169623    1.102109   12.514687    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705221    2.921266   13.337751    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897574    0.738240   13.365845    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372898    2.573234   14.178556    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599977    0.378957   14.173183    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066199    2.188413   14.996567    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269196    0.010510   14.992760    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787313    1.834280   15.796268    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581782    4.007677   15.789752    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503347    1.485793   16.600819    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295633    3.620374   16.603522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193320    1.104997   17.461966    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980664    3.282911   17.471398    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870017    0.752351   18.257985    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680076    2.931355   18.252147    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591519    0.423661   19.133787    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392292    2.551870   19.064035    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867270    4.391768   10.098103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658680    6.591506   10.066157    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389057    6.221033   10.845402    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062208    5.839112   11.685790    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773545    5.483946   12.521497    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480023    5.111500   13.348691    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174666    4.761531   14.156107    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656176    6.612483   14.973507    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867563    4.395843   14.979383    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377904    6.231946   15.751261    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113996    5.864120   16.616659    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765234    5.503649   17.470510    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.428430    5.113905   18.317365    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.200086    4.743196   19.095289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.965474    6.953528   19.030560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:32:16  -121.792689  -1.49
iter:   2 07:33:07  -178.220689  -0.94  -1.74
iter:   3 07:33:58  -120.533315  -1.65  -1.32
iter:   4 07:34:50  -114.186642  -2.09  -1.86
iter:   5 07:35:40  -113.015384  -2.51  -2.19
iter:   6 07:36:31  -113.184313  -3.11  -2.46
iter:   7 07:37:22  -112.789345  -3.43  -2.34
iter:   8 07:38:13  -112.769565  -3.90  -2.73
iter:   9 07:39:05  -112.747117c -3.61  -2.80
iter:  10 07:39:59  -112.745356c -4.23  -3.01
iter:  11 07:40:49  -112.743382c -4.85  -3.06
iter:  12 07:41:38  -112.747030c -4.83  -3.12
iter:  13 07:42:33  -112.745517c -4.87  -3.05
iter:  14 07:43:34  -112.739505c -4.75  -3.17
iter:  15 07:44:25  -112.739099c -5.32  -3.41
iter:  16 07:45:16  -112.739204c -5.64  -3.55
iter:  17 07:46:07  -112.739748c -5.47  -3.60
iter:  18 07:46:58  -112.738962c -5.80  -3.58
iter:  19 07:47:51  -112.739932c -5.73  -3.68
iter:  20 07:48:50  -112.738832c -6.19  -3.66
iter:  21 07:49:41  -112.738909c -6.31  -3.91
iter:  22 07:50:34  -112.738935c -6.43  -3.96
iter:  23 07:51:26  -112.738896c -6.57  -4.05c
iter:  24 07:52:18  -112.738732c -6.66  -4.08c
iter:  25 07:53:10  -112.738986c -6.96  -4.13c
iter:  26 07:54:03  -112.738797c -7.17  -4.12c
iter:  27 07:54:55  -112.738868c -7.31  -4.34c
iter:  28 07:55:51  -112.738918c -7.42c -4.44c

Converged after 28 iterations.

Dipole moment: (1.826546, 0.996266, -0.178950) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.811491
Potential:      +25.181244
External:        +0.000000
XC:             +62.016548
Entropy (-ST):   -2.275943
Local:           -2.987247
--------------------------
Free energy:   -113.876890
Extrapolated:  -112.738918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42355    1.45287
  0   293     -0.39429    1.32925
  0   294     -0.37641    1.24736
  0   295     -0.36150    1.17619

  1   292     -0.38335    1.27964
  1   293     -0.36858    1.21028
  1   294     -0.35026    1.12124
  1   295     -0.33927    1.06680


Fermi level: -0.32589

No gap

Forces in eV/Ang:
  0 Pd    0.12160   -0.01830    0.23079
  1 Pd    0.11580    0.02825    0.13428
  2 Pd   -0.01434    0.02656    0.01525
  3 Pd   -0.01417    0.03460    0.06809
  4 Pd   -0.08908    0.00158   -0.13951
  5 Pd   -0.04920    0.03108   -0.13729
  6 Pd   -0.03855    0.01408    0.08818
  7 Au   -0.07762    0.02410    0.19864
  8 Pd    0.01265   -0.07206   -0.03510
  9 Pd    0.04275   -0.01484   -0.00144
 10 Pd    0.04142    0.02444   -0.12987
 11 Pd    0.07635    0.02703   -0.21208
 12 Pd   -0.01511   -0.01028   -0.02908
 13 Pd   -0.01522    0.01807   -0.06251
 14 Pd   -0.03992    0.05194   -0.02040
 15 Pd   -0.03267    0.04588    0.04150
 16 Pd    0.01148   -0.05277    0.04736
 17 Pd    0.06344    0.09271    0.03276
 18 Pd    0.13660    0.02264    0.10862
 19 Pd    0.06910   -0.01375    0.16016
 20 Pd    0.02564   -0.03285    0.00104
 21 Pd   -0.08519   -0.04164   -0.08023
 22 Au   -0.19160   -0.01484    0.08066
 23 Pd    0.11167    0.03047   -0.13109
 24 Pd    0.00376   -0.00620    0.10711
 25 Pd    0.06695   -0.02395    0.04432
 26 Au   -0.03184    0.02266   -0.20336
 27 Pd   -0.12688   -0.05280   -0.07778
 28 Pd   -0.00530    0.02755    0.02473
 29 Pd   -0.00095   -0.04384   -0.16178
 30 Pd    0.04114   -0.03827   -0.09295
 31 Pd   -0.09767   -0.01017    0.00089
 32 Au    0.01051   -0.03972   -0.02042
 33 Au    0.03906   -0.04230    0.29843
 34 Pd   -0.05478    0.00564    0.00267
 35 Pd    0.03685   -0.00358    0.09345
 36 Au    0.02325    0.10021    0.12689
 37 Au   -0.03655   -0.04018   -0.12045
 38 Pd   -0.02589   -0.06072   -0.26805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319895    0.000267   10.150332    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107549    2.204765   10.123585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572235    4.026755   10.902898    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785070    1.861992   10.902602    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263875    3.666806   11.664905    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467712    1.484808   11.660484    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965498    3.311202   12.513645    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159129    1.105527   12.534406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710154    2.910886   13.331903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902968    0.737825   13.370264    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375438    2.577989   14.166945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611508    0.384910   14.151034    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062586    2.184997   14.996081    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265072    0.014971   14.987616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781588    1.840717   15.792275    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576794    4.007725   15.791267    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508906    1.484492   16.601122    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306486    3.620908   16.602794    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212514    1.108913   17.478837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990498    3.278043   17.496271    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867140    0.753142   18.257348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668160    2.926736   18.240972    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570785    0.435153   19.155166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407242    2.552396   19.045418    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867226    4.389996   10.116910    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664999    6.588076   10.070516    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387023    6.221934   10.812543    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045030    5.827899   11.672005    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774513    5.484400   12.523101    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478814    5.102479   13.331022    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178770    4.756911   14.143513    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643292    6.615436   14.971112    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868350    4.391215   14.975927    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381329    6.228005   15.773000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116882    5.865269   16.615546    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769059    5.505111   17.487630    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.418098    5.121738   18.344620    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.201243    4.734145   19.085061    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.961068    6.944938   18.988750    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:57:11  -114.630027  -2.02
iter:   2 07:58:03  -131.503944  -1.64  -2.07
iter:   3 07:58:57  -114.565834  -2.21  -1.63
iter:   4 07:59:50  -112.987916  -2.70  -2.18
iter:   5 08:00:43  -112.853069  -3.29  -2.60
iter:   6 08:01:37  -112.861726c -3.88  -2.80
iter:   7 08:02:31  -112.820435c -4.42  -2.82
iter:   8 08:03:25  -112.816459c -4.23  -3.08
iter:   9 08:04:19  -112.815989c -4.70  -3.22
iter:  10 08:05:13  -112.813659c -5.19  -3.31
iter:  11 08:06:06  -112.813359c -5.43  -3.45
iter:  12 08:07:00  -112.812675c -5.08  -3.55
iter:  13 08:07:55  -112.812822c -5.64  -3.75
iter:  14 08:08:49  -112.812753c -6.04  -3.86
iter:  15 08:09:43  -112.812606c -5.90  -3.79
iter:  16 08:10:37  -112.812805c -6.12  -4.05c
iter:  17 08:11:32  -112.812509c -6.65  -3.99
iter:  18 08:12:26  -112.812516c -6.59  -4.13c
iter:  19 08:13:18  -112.812462c -6.76  -4.22c
iter:  20 08:14:13  -112.812459c -7.21  -4.33c
iter:  21 08:15:06  -112.812406c -7.02  -4.42c
iter:  22 08:15:58  -112.812449c -7.34  -4.60c
iter:  23 08:16:52  -112.812423c -7.52c -4.85c

Converged after 23 iterations.

Dipole moment: (2.149197, 1.183206, -0.203840) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.519417
Potential:      +24.812309
External:        +0.000000
XC:             +62.028876
Entropy (-ST):   -2.264993
Local:           -3.001694
--------------------------
Free energy:   -113.944919
Extrapolated:  -112.812423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43544    1.46411
  0   293     -0.40105    1.31903
  0   294     -0.38523    1.24631
  0   295     -0.36962    1.17168

  1   292     -0.39194    1.27753
  1   293     -0.37661    1.20543
  1   294     -0.35868    1.11816
  1   295     -0.34503    1.05044


Fermi level: -0.33494

No gap

Forces in eV/Ang:
  0 Pd    0.08490   -0.01220    0.08628
  1 Pd    0.04443   -0.01755    0.06795
  2 Pd    0.00291    0.03703   -0.06392
  3 Pd    0.00360   -0.03014    0.02204
  4 Pd   -0.04621   -0.01788   -0.11170
  5 Pd   -0.00244   -0.01587   -0.10965
  6 Pd   -0.03459   -0.02240    0.13420
  7 Au   -0.00499    0.01016    0.11900
  8 Pd   -0.02484    0.00619    0.02908
  9 Pd    0.02335   -0.05045   -0.02785
 10 Pd    0.00261    0.05083   -0.04735
 11 Pd   -0.02945   -0.07729   -0.05801
 12 Pd    0.02105    0.03544    0.02456
 13 Pd   -0.02151   -0.04588    0.00507
 14 Pd    0.01698   -0.07035   -0.01174
 15 Pd    0.04979    0.08467    0.04242
 16 Pd   -0.02503   -0.07140    0.02567
 17 Pd   -0.00205    0.11900   -0.01581
 18 Pd    0.06756    0.02730   -0.03447
 19 Pd    0.02678    0.04811    0.04295
 20 Pd    0.06670   -0.07806    0.02968
 21 Pd    0.03165   -0.00760   -0.01716
 22 Au   -0.10051   -0.05148    0.03707
 23 Pd   -0.00276    0.01310   -0.06118
 24 Pd    0.01947    0.01475    0.01431
 25 Pd    0.04841    0.01469    0.06214
 26 Au   -0.02435    0.02625   -0.12879
 27 Pd   -0.08757   -0.00311   -0.01808
 28 Pd   -0.03734    0.04962    0.04618
 29 Pd    0.05809    0.09680   -0.00765
 30 Pd   -0.03465    0.04007   -0.01552
 31 Pd    0.02404   -0.06624    0.02662
 32 Au   -0.01164    0.00299    0.05310
 33 Au    0.00742   -0.01678    0.07001
 34 Pd   -0.08512   -0.01790   -0.08414
 35 Pd    0.04249   -0.05497   -0.01306
 36 Au    0.06838    0.04145    0.06066
 37 Au   -0.06635    0.03460   -0.07766
 38 Pd   -0.07031   -0.02281   -0.06401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340467   -0.001758   10.179588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121178    2.203848   10.144247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570000    4.031963   10.896463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784137    1.863113   10.909244    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253207    3.664803   11.639853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463761    1.486183   11.635071    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958890    3.310482   12.532198    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154153    1.108420   12.556149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710047    2.907258   13.333149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908293    0.731225   13.370120    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375524    2.587718   14.158098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612569    0.377420   14.136641    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063407    2.187733   15.000831    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259469    0.011184   14.987661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781512    1.833162   15.788463    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581541    4.017038   15.796106    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509363    1.476401   16.602240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311596    3.632746   16.598048    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230173    1.114727   17.481784    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998491    3.281553   17.513842    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872649    0.744705   18.260941    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667600    2.924218   18.233861    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.550391    0.438379   19.173609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.412876    2.552912   19.028823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869717    4.390954   10.128447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673225    6.588669   10.080352    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383737    6.225073   10.778687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025673    5.821142   11.662435    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770363    5.490178   12.529520    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486050    5.111130   13.324559    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174926    4.760920   14.136184    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641576    6.609157   14.972810    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866756    4.390073   14.981711    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382972    6.224798   15.783718    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110478    5.863378   16.602589    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776113    5.498790   17.494688    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.417738    5.128313   18.368620    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.194980    4.733782   19.072549    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948966    6.938061   18.960301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:18:09  -113.284895  -2.23
iter:   2 08:19:01  -118.754003  -2.26  -2.39
iter:   3 08:19:53  -113.100062  -2.69  -1.87
iter:   4 08:20:44  -112.870188  -3.37  -2.54
iter:   5 08:21:36  -112.872041c -3.91  -3.01
iter:   6 08:22:26  -112.859924c -4.42  -2.98
iter:   7 08:23:19  -112.857738c -4.46  -3.15
iter:   8 08:24:11  -112.855098c -4.82  -3.27
iter:   9 08:25:03  -112.855495c -5.15  -3.45
iter:  10 08:25:55  -112.855057c -5.36  -3.55
iter:  11 08:26:48  -112.854454c -5.39  -3.52
iter:  12 08:27:41  -112.854207c -5.81  -3.77
iter:  13 08:28:33  -112.854322c -5.87  -3.85
iter:  14 08:29:27  -112.853942c -6.18  -3.95
iter:  15 08:30:21  -112.853913c -6.21  -3.96
iter:  16 08:31:14  -112.853714c -6.53  -4.24c
iter:  17 08:32:08  -112.853809c -6.75  -4.13c
iter:  18 08:33:03  -112.853763c -6.98  -4.34c
iter:  19 08:33:57  -112.853812c -7.01  -4.45c
iter:  20 08:34:50  -112.853783c -7.36  -4.52c
iter:  21 08:35:43  -112.853848c -7.51c -4.55c

Converged after 21 iterations.

Dipole moment: (2.225694, 1.529795, -0.242983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.262144
Potential:      +24.519051
External:        +0.000000
XC:             +61.997405
Entropy (-ST):   -2.251530
Local:           -2.982395
--------------------------
Free energy:   -113.979613
Extrapolated:  -112.853848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44530    1.47311
  0   293     -0.40713    1.31242
  0   294     -0.39276    1.24622
  0   295     -0.37640    1.16796

  1   292     -0.40005    1.28012
  1   293     -0.38394    1.20437
  1   294     -0.36616    1.11783
  1   295     -0.35110    1.04306


Fermi level: -0.34248

No gap

Forces in eV/Ang:
  0 Pd    0.04593   -0.00183   -0.00695
  1 Pd    0.00208   -0.02212    0.03886
  2 Pd   -0.00785    0.01937   -0.02442
  3 Pd    0.01584    0.00503    0.00655
  4 Pd   -0.01689   -0.02537   -0.05329
  5 Pd    0.01848   -0.00651   -0.04020
  6 Pd   -0.00526   -0.00194    0.06665
  7 Au   -0.00104    0.01182    0.04855
  8 Pd    0.00279    0.06020    0.01713
  9 Pd   -0.00802   -0.02248   -0.02187
 10 Pd   -0.04051    0.01173   -0.00786
 11 Pd   -0.02283   -0.01974   -0.02467
 12 Pd    0.02235    0.01478    0.05658
 13 Pd   -0.00463   -0.01388    0.01393
 14 Pd    0.02908   -0.04042    0.00709
 15 Pd    0.03924    0.01243    0.01790
 16 Pd   -0.01234   -0.01770   -0.01542
 17 Pd   -0.03033    0.02062   -0.02743
 18 Pd    0.00746    0.00862   -0.07911
 19 Pd    0.01329    0.02812   -0.01658
 20 Pd    0.03456   -0.03409    0.02095
 21 Pd    0.06883   -0.00715    0.00553
 22 Au   -0.01349   -0.02338    0.00595
 23 Pd   -0.04924   -0.02648   -0.02865
 24 Pd    0.01096   -0.00189    0.02818
 25 Pd    0.00878    0.02203    0.05088
 26 Au    0.01176   -0.00729   -0.06869
 27 Pd   -0.01841   -0.00282    0.00870
 28 Pd   -0.03958   -0.00682    0.03091
 29 Pd    0.02024    0.05547   -0.02210
 30 Pd   -0.03208    0.01423   -0.01515
 31 Pd    0.03485   -0.03375    0.02074
 32 Au    0.01460   -0.01658    0.06679
 33 Au   -0.00866    0.02476    0.00437
 34 Pd   -0.03179    0.00106   -0.04627
 35 Pd    0.00212   -0.02485   -0.03877
 36 Au    0.03958   -0.00338    0.02787
 37 Au   -0.04870    0.04809   -0.03046
 38 Pd   -0.05433   -0.00113   -0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356054   -0.002762   10.193001    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128102    2.201073   10.159730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567295    4.036306   10.892303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785703    1.866227   10.913537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246040    3.660707   11.621735    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464001    1.486998   11.618646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955662    3.310964   12.547152    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150742    1.111566   12.571864    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711688    2.913357   13.334753    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909363    0.726364   13.368043    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369711    2.592790   14.153012    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611787    0.374103   14.125675    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066113    2.189742   15.010620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256493    0.009278   14.988996    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784699    1.826586   15.787755    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587495    4.020576   15.799897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509041    1.472073   16.599755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310563    3.637737   16.592273    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239271    1.118215   17.474107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004346    3.285380   17.520636    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878044    0.738202   18.264733    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675412    2.921713   18.230788    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.539909    0.438970   19.183865    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.409747    2.548865   19.016880    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871889    4.390459   10.139467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677494    6.591419   10.091026    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384524    6.224707   10.753530    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014995    5.816590   11.658518    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763774    5.490312   12.535838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490434    5.119417   13.316520    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169921    4.763098   14.129682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643866    6.603563   14.975644    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868698    4.386439   14.992353    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382588    6.227139   15.789749    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105606    5.863365   16.592302    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778731    5.494041   17.494265    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.420482    5.130440   18.384608    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.186915    4.738839   19.063504    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937044    6.934553   18.944683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:37:10  -112.921073  -2.55
iter:   2 08:38:03  -113.383257  -3.22  -2.83
iter:   3 08:38:56  -112.881030  -3.61  -2.35
iter:   4 08:39:51  -112.874957  -4.22  -3.08
iter:   5 08:40:45  -112.873100c -4.58  -3.22
iter:   6 08:41:38  -112.870934c -4.74  -3.27
iter:   7 08:42:31  -112.870209c -4.92  -3.40
iter:   8 08:43:24  -112.870927c -5.29  -3.53
iter:   9 08:44:16  -112.871219c -5.42  -3.57
iter:  10 08:45:07  -112.869920c -5.58  -3.46
iter:  11 08:46:02  -112.870233c -5.74  -3.78
iter:  12 08:46:56  -112.869729c -5.92  -3.82
iter:  13 08:47:48  -112.869582c -6.32  -3.97
iter:  14 08:48:43  -112.869637c -6.47  -4.08c
iter:  15 08:49:37  -112.869345c -6.39  -4.14c
iter:  16 08:50:30  -112.869439c -6.81  -4.04c
iter:  17 08:51:22  -112.869442c -6.97  -4.34c
iter:  18 08:52:18  -112.869362c -7.23  -4.38c
iter:  19 08:53:11  -112.869362c -7.23  -4.46c
iter:  20 08:54:04  -112.869419c -7.50c -4.57c

Converged after 20 iterations.

Dipole moment: (2.374093, 1.693461, -0.260988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.523378
Potential:      +23.863501
External:        +0.000000
XC:             +61.895749
Entropy (-ST):   -2.243463
Local:           -2.983559
--------------------------
Free energy:   -113.991151
Extrapolated:  -112.869419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45074    1.47578
  0   293     -0.41128    1.30970
  0   294     -0.39767    1.24694
  0   295     -0.38089    1.16669

  1   292     -0.40539    1.28284
  1   293     -0.38876    1.20469
  1   294     -0.37145    1.12047
  1   295     -0.35450    1.03630


Fermi level: -0.34724

No gap

Forces in eV/Ang:
  0 Pd    0.01994   -0.00041   -0.02599
  1 Pd   -0.01208   -0.01602    0.02086
  2 Pd    0.00051    0.01357   -0.00577
  3 Pd    0.02062    0.00994    0.01094
  4 Pd    0.00044   -0.01123   -0.01595
  5 Pd    0.01812   -0.01149    0.00052
  6 Pd    0.00269   -0.00528    0.04040
  7 Au   -0.00639    0.00629    0.01008
  8 Pd    0.00441    0.03972    0.01476
  9 Pd    0.00076    0.00498   -0.00016
 10 Pd   -0.03205    0.00026    0.00123
 11 Pd   -0.02557    0.01569   -0.02289
 12 Pd    0.01058   -0.00013    0.02850
 13 Pd    0.00276   -0.00800    0.01022
 14 Pd    0.03237   -0.01484    0.00123
 15 Pd    0.03400   -0.00907    0.00563
 16 Pd   -0.00495   -0.00097   -0.03344
 17 Pd   -0.03341   -0.01108   -0.01935
 18 Pd   -0.02512   -0.01196   -0.04334
 19 Pd    0.00086    0.00704   -0.01067
 20 Pd   -0.00703    0.00066    0.01101
 21 Pd    0.05055    0.00020    0.00522
 22 Au    0.02498   -0.00156   -0.00668
 23 Pd   -0.03584   -0.03089   -0.01309
 24 Pd   -0.00643   -0.00373    0.01870
 25 Pd   -0.00708    0.01781    0.03880
 26 Au    0.03626   -0.01313   -0.02233
 27 Pd    0.00717    0.00700    0.00343
 28 Pd   -0.02629   -0.01027    0.04224
 29 Pd    0.00717    0.03199   -0.02143
 30 Pd   -0.02468   -0.00325    0.00148
 31 Pd    0.02972   -0.01762   -0.00126
 32 Au    0.01261   -0.00838    0.02829
 33 Au   -0.00335    0.00931   -0.03614
 34 Pd   -0.01292    0.01004   -0.01991
 35 Pd    0.00482    0.00294   -0.02099
 36 Au   -0.01077   -0.02232   -0.00407
 37 Au   -0.02454    0.01483   -0.00669
 38 Pd   -0.01940    0.01692    0.00501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366048   -0.003410   10.197088    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130260    2.198060   10.169970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566307    4.040178   10.889941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789054    1.869021   10.917484    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242530    3.657736   11.611148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466067    1.485884   11.611005    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954337    3.310386   12.559546    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147767    1.113824   12.581093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712941    2.920144   13.337206    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910550    0.725149   13.367455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363595    2.595201   14.150019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608467    0.375246   14.116261    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068381    2.190380   15.017782    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255509    0.007429   14.990391    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790118    1.822398   15.787266    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594357    4.021244   15.802501    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508372    1.469694   16.594460    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306188    3.639063   16.587631    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240547    1.118023   17.466619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007320    3.287627   17.523678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879071    0.735609   18.267726    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684431    2.920497   18.229475    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537585    0.439120   19.187896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404868    2.543347   19.009163    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871737    4.389767   10.147209    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678800    6.594709   10.100981    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389715    6.223038   10.738766    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010530    5.815374   11.656513    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757621    5.489448   12.544671    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493266    5.126798   13.309163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164859    4.763181   14.126724    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648007    6.598816   14.976357    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.871113    4.383731   14.999840    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382428    6.228597   15.789252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101415    5.864790   16.585465    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781036    5.492673   17.492368    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.419685    5.128991   18.391452    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.180217    4.742076   19.058020    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.929647    6.935078   18.936540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:55:24  -112.924650  -2.84
iter:   2 08:56:17  -113.159698  -3.35  -2.83
iter:   3 08:57:10  -112.977415c -3.60  -2.48
iter:   4 08:58:02  -112.880052c -4.18  -2.67
iter:   5 08:58:54  -112.876193c -4.92  -3.23
iter:   6 08:59:47  -112.875358c -5.03  -3.39
iter:   7 09:00:39  -112.874992c -5.16  -3.54
iter:   8 09:01:30  -112.875148c -5.49  -3.70
iter:   9 09:02:23  -112.874752c -5.79  -3.78
iter:  10 09:03:15  -112.875161c -5.91  -3.77
iter:  11 09:04:07  -112.874543c -6.05  -3.88
iter:  12 09:05:00  -112.874558c -6.33  -4.12c
iter:  13 09:05:54  -112.874443c -6.72  -4.25c
iter:  14 09:06:49  -112.874407c -6.74  -4.37c
iter:  15 09:07:45  -112.874381c -6.92  -4.50c
iter:  16 09:08:42  -112.874417c -7.28  -4.60c
iter:  17 09:09:36  -112.874369c -7.52c -4.66c

Converged after 17 iterations.

Dipole moment: (2.419006, 1.735820, -0.266077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.956452
Potential:      +23.391643
External:        +0.000000
XC:             +61.782243
Entropy (-ST):   -2.239112
Local:           -2.972248
--------------------------
Free energy:   -113.993925
Extrapolated:  -112.874369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45225    1.47486
  0   293     -0.41270    1.30824
  0   294     -0.39958    1.24773
  0   295     -0.38275    1.16724

  1   292     -0.40739    1.28400
  1   293     -0.39063    1.20527
  1   294     -0.37410    1.12493
  1   295     -0.35509    1.03053


Fermi level: -0.34898

No gap

Forces in eV/Ang:
  0 Pd   -0.00912    0.00133   -0.03005
  1 Pd   -0.00842   -0.00118    0.00549
  2 Pd    0.00524    0.00146    0.01345
  3 Pd    0.01342    0.00382    0.01509
  4 Pd    0.01621    0.00551    0.02628
  5 Pd    0.00739    0.00234    0.02393
  6 Pd    0.00260   -0.00546   -0.01618
  7 Au   -0.00318   -0.00413   -0.00981
  8 Pd    0.00266    0.01397   -0.00196
  9 Pd   -0.00790    0.02425    0.00965
 10 Pd    0.00461   -0.00799    0.00362
 11 Pd    0.00057    0.01953    0.00660
 12 Pd   -0.00273   -0.01167   -0.00156
 13 Pd   -0.00184   -0.00332   -0.00186
 14 Pd    0.00394    0.01813    0.00515
 15 Pd   -0.00217   -0.01093   -0.01661
 16 Pd    0.00165    0.00337   -0.02917
 17 Pd   -0.00291   -0.02847    0.00740
 18 Pd   -0.02864   -0.01839   -0.00389
 19 Pd   -0.01031   -0.00821   -0.00425
 20 Pd   -0.01969    0.02548   -0.00576
 21 Pd   -0.00997   -0.00368    0.00471
 22 Au    0.00516   -0.00462   -0.01951
 23 Pd   -0.00217   -0.00174    0.00802
 24 Pd   -0.01143   -0.00405    0.01672
 25 Pd   -0.00249    0.00091    0.02775
 26 Au    0.02040   -0.00779   -0.00641
 27 Pd    0.03278    0.00403    0.01572
 28 Pd    0.00064   -0.00156    0.00426
 29 Pd   -0.00593   -0.00574   -0.00259
 30 Pd    0.00148   -0.00667    0.00963
 31 Pd    0.01299    0.00921   -0.00836
 32 Au   -0.00077    0.00020    0.02206
 33 Au   -0.00021    0.00242   -0.04096
 34 Pd    0.01056   -0.00870    0.01720
 35 Pd   -0.00904    0.01784   -0.00473
 36 Au   -0.01786   -0.00370   -0.01594
 37 Au   -0.00901   -0.01287   -0.00160
 38 Pd    0.02373    0.01096    0.01609

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.950    20.950   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    101.678   101.678   1.3% ||
Hamiltonian:                                14.268     0.075   0.0% |
 Atomic:                                     2.589     1.596   0.0% |
  XC Correction:                             0.994     0.994   0.0% |
 Calculate atomic Hamiltonians:              6.991     6.991   0.1% |
 Communicate:                                0.107     0.107   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 4.448     4.448   0.1% |
LCAO initialization:                        66.683     0.407   0.0% |
 LCAO eigensolver:                           5.414     0.001   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.189     0.189   0.0% |
  Orbital Layouts:                           0.329     0.329   0.0% |
  Potential matrix:                          4.772     4.772   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              59.405    59.405   0.8% |
 Set positions (LCAO WFS):                   1.456     0.392   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.667     0.667   0.0% |
  ST tci:                                    0.306     0.306   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.548     0.548   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                7528.955   218.228   2.8% ||
 Davidson:                                6457.245  1339.938  17.2% |------|
  Apply H:                                 566.185   554.822   7.1% |--|
   HMM T:                                   11.363    11.363   0.1% |
  Subspace diag:                          1092.749     0.041   0.0% |
   calc_h_matrix:                          763.831   196.289   2.5% ||
    Apply H:                               567.542   555.792   7.2% |--|
     HMM T:                                 11.750    11.750   0.2% |
   diagonalize:                             23.979    23.979   0.3% |
   rotate_psi:                             304.898   304.898   3.9% |-|
  calc. matrices:                         2389.066  1262.608  16.2% |-----|
   Apply H:                               1126.458  1103.847  14.2% |-----|
    HMM T:                                  22.611    22.611   0.3% |
  diagonalize:                             448.222   448.222   5.8% |-|
  rotate_psi:                              621.085   621.085   8.0% |--|
 Density:                                  499.443     0.007   0.0% |
  Atomic density matrices:                   1.502     1.502   0.0% |
  Mix:                                     188.201   188.201   2.4% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          309.591   309.583   4.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              329.698     1.654   0.0% |
  Atomic:                                   60.186    37.380   0.5% |
   XC Correction:                           22.807    22.807   0.3% |
  Calculate atomic Hamiltonians:           160.334   160.334   2.1% ||
  Communicate:                               4.638     4.638   0.1% |
  Poisson:                                   1.263     1.263   0.0% |
  XC 3D grid:                              101.624   101.624   1.3% ||
 Orthonormalize:                            24.341     0.003   0.0% |
  calc_s_matrix:                             4.121     4.121   0.1% |
  inverse-cholesky:                          0.491     0.491   0.0% |
  projections:                              13.176    13.176   0.2% |
  rotate_psi_s:                              6.550     6.550   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.270    38.270   0.5% |
-------------------------------------------------------------------
Total:                                              7771.380 100.0%

Memory usage: 923.13 MiB
Date: Mon Mar 27 09:09:51 2023
