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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 05:02:17 2023
Arch:   x86_64
Pid:    5614
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: -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: 176.14 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      Pd     Au                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                PAu    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 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 05:03:57  -145.102560
iter:   2 05:04:31  -135.301146  -1.29  -1.20
iter:   3 05:05:04  -130.144869  -1.60  -1.27
iter:   4 05:05:37  -150.495075  -0.66  -1.31
iter:   5 05:06:11  -120.017906  -1.07  -1.35
iter:   6 05:06:44  -114.013891  -1.85  -1.75
iter:   7 05:07:18  -113.275896  -2.16  -1.82
iter:   8 05:07:51  -113.598335  -2.18  -1.93
iter:   9 05:08:24  -112.853729  -2.51  -1.96
iter:  10 05:08:57  -112.565968  -3.08  -2.08
iter:  11 05:09:30  -112.266572  -3.26  -2.15
iter:  12 05:10:12  -111.997170  -2.91  -2.23
iter:  13 05:10:59  -111.868513  -2.74  -2.41
iter:  14 05:11:46  -111.876494c -3.72  -2.58
iter:  15 05:12:33  -111.866059c -3.83  -2.65
iter:  16 05:13:20  -111.831096c -3.82  -2.69
iter:  17 05:14:07  -111.809188c -3.89  -2.83
iter:  18 05:14:54  -111.808900c -4.58  -3.18
iter:  19 05:15:40  -111.807418c -5.29  -3.18
iter:  20 05:16:27  -111.808119c -5.02  -3.26
iter:  21 05:17:14  -111.806953c -5.06  -3.26
iter:  22 05:18:01  -111.806239c -5.63  -3.44
iter:  23 05:18:48  -111.805493c -5.74  -3.52
iter:  24 05:19:35  -111.805278c -5.81  -3.62
iter:  25 05:20:22  -111.805554c -5.90  -3.82
iter:  26 05:21:09  -111.805400c -6.32  -3.92
iter:  27 05:21:56  -111.805543c -6.78  -4.10c
iter:  28 05:22:42  -111.805513c -6.76  -4.11c
iter:  29 05:23:29  -111.805511c -7.20  -4.18c
iter:  30 05:24:16  -111.805486c -6.91  -4.20c
iter:  31 05:25:02  -111.805446c -7.30  -4.35c
iter:  32 05:25:49  -111.805386c -7.48c -4.46c

Converged after 32 iterations.

Dipole moment: (-0.879849, -0.862522, 0.002907) |e|*Ang

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

Kinetic:       -184.631202
Potential:      +23.355550
External:        +0.000000
XC:             +53.101398
Entropy (-ST):   -2.108506
Local:           -2.576878
--------------------------
Free energy:   -112.859639
Extrapolated:  -111.805386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38914    1.44352
  0   288     -0.37643    1.39104
  0   289     -0.35046    1.27585
  0   290     -0.33516    1.20379

  1   287     -0.36578    1.34501
  1   288     -0.34852    1.26687
  1   289     -0.33501    1.20307
  1   290     -0.31234    1.09234


Fermi level: -0.29382

No gap

Forces in eV/Ang:
  0 Pd    0.32598   -0.00942    0.45963
  1 Pd    0.23911   -0.08479    0.36738
  2 Pd   -0.16638    0.06266   -0.27497
  3 Pd   -0.17102    0.07809    0.05527
  4 Au    0.33790    0.13397   -0.93556
  5 Au   -0.25702   -0.31571   -0.83458
  6 Pd   -0.00775   -0.11309   -0.00800
  7 Pd    0.16542   -0.07819   -0.15614
  8 Pd   -0.32613   -0.20966    0.14005
  9 Pd    0.02853    0.31191    0.00734
 10 Au    0.09274   -0.23580    0.60635
 11 Pd   -0.04489   -0.07072    0.20612
 12 Pd    0.05826   -0.11881   -0.15180
 13 Pd   -0.05013   -0.07474    0.16955
 14 Pd    0.12507    0.03950   -0.28777
 15 Pd   -0.16466    0.03683    0.20834
 16 Pd   -0.09165   -0.11902   -0.09490
 17 Pd    0.02012    0.11095   -0.00563
 18 Pd    0.09919   -0.04379    0.00581
 19 Au    0.00349    0.15146    0.50919
 20 Au    0.03138   -0.12807    0.48266
 21 Pd    0.07993    0.04108   -0.08135
 22 Pd   -0.10106   -0.08491   -0.05577
 23 Au   -0.00692    0.25904    0.24285
 24 Pd   -0.04350   -0.06220    0.13491
 25 Pd    0.00462    0.06343   -0.02042
 26 Pd   -0.10499    0.14312   -0.15279
 27 Pd   -0.11164   -0.13763   -0.26201
 28 Au   -0.23262    0.01619   -0.07285
 29 Au    0.00543    0.32304    0.12707
 30 Pd    0.35711    0.26023    0.21070
 31 Pd   -0.13333    0.04608    0.01204
 32 Pd   -0.03455   -0.01501   -0.09654
 33 Pd    0.15535   -0.00711    0.00190
 34 Pd   -0.04097   -0.02166   -0.16426
 35 Pd    0.15229   -0.06339    0.16904
 36 Pd    0.01587   -0.05060   -0.12649
 37 Pd   -0.13851    0.08427   -0.26012
 38 Au   -0.07059   -0.12264   -0.10650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312247   -0.000942   10.114977    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098393    2.189733   10.105752    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570762    4.036322   10.860742    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775465    1.839652   10.893766    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313439    3.677084   11.613909    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459115    1.433904   11.624007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971123    3.286009   12.525889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193607    1.091287   12.511076    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.657371    2.909983   13.359920    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898004    0.763928   13.346649    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391506    2.541000   14.225775    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582911    0.359296   14.185752    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080307    2.186331   14.969185    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274636   -0.007474   15.001321    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805075    1.835794   15.774814    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570934    4.033738   15.824425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475651    1.453573   16.613326    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281661    3.674781   16.622253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186984    1.094727   17.442622    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972247    3.312464   17.492960    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898289    0.719930   18.309532    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697976    2.935058   18.253132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577294    0.357877   19.074915    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381541    2.590484   19.104777    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864964    4.390204   10.082505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664609    6.600979   10.066972    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371734    6.242579   10.872960    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063318    5.848136   11.681263    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743468    5.497149   12.519405    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.485359    5.161465   13.358622    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.212776    4.788816   14.186210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650813    6.599244   14.985570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865859    4.394923   14.974711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397767    6.227557   15.803781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070384    5.859733   16.606390    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781959    5.489191   17.458946    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486403    5.124101   18.248617    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163214    4.771219   19.054480    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964839    6.948741   19.069842    ( 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 05:27:00  -115.090748  -1.49
iter:   2 05:27:45  -117.471149  -1.87  -1.98
iter:   3 05:28:31  -115.089568  -2.12  -1.91
iter:   4 05:29:14  -112.504046  -2.75  -1.96
iter:   5 05:30:00  -112.542702  -2.91  -2.39
iter:   6 05:30:45  -112.123720  -3.27  -2.30
iter:   7 05:31:32  -112.105213  -3.37  -2.72
iter:   8 05:32:18  -112.089150c -3.84  -2.84
iter:   9 05:33:04  -112.084328c -4.43  -2.93
iter:  10 05:33:50  -112.081934c -4.71  -3.00
iter:  11 05:34:36  -112.078113c -4.47  -3.06
iter:  12 05:35:22  -112.075614c -4.70  -3.16
iter:  13 05:36:08  -112.075660c -5.19  -3.32
iter:  14 05:36:54  -112.075296c -5.14  -3.42
iter:  15 05:37:40  -112.075411c -5.25  -3.61
iter:  16 05:38:27  -112.075165c -5.52  -3.74
iter:  17 05:39:13  -112.074969c -5.79  -3.76
iter:  18 05:39:59  -112.075015c -6.03  -3.88
iter:  19 05:40:45  -112.074807c -6.37  -3.81
iter:  20 05:41:31  -112.074625c -6.34  -3.96
iter:  21 05:42:17  -112.074541c -6.58  -4.12c
iter:  22 05:43:03  -112.074539c -6.79  -4.19c
iter:  23 05:43:49  -112.074596c -6.67  -4.28c
iter:  24 05:44:35  -112.074650c -7.22  -4.45c
iter:  25 05:45:22  -112.074643c -7.38  -4.33c
iter:  26 05:46:10  -112.074652c -7.11  -4.51c
iter:  27 05:47:00  -112.074661c -7.46c -4.59c

Converged after 27 iterations.

Dipole moment: (0.103202, 0.159416, -0.111162) |e|*Ang

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

Kinetic:       -192.720365
Potential:      +30.381050
External:        +0.000000
XC:             +53.918701
Entropy (-ST):   -2.109124
Local:           -2.599485
--------------------------
Free energy:   -113.129223
Extrapolated:  -112.074661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39694    1.43602
  0   288     -0.38508    1.38679
  0   289     -0.35485    1.25136
  0   290     -0.34755    1.21687

  1   287     -0.37273    1.33303
  1   288     -0.35501    1.25211
  1   289     -0.34540    1.20660
  1   290     -0.31805    1.07275


Fermi level: -0.30348

No gap

Forces in eV/Ang:
  0 Pd    0.26573   -0.05494    0.17409
  1 Pd    0.21975   -0.09110    0.04979
  2 Pd   -0.00863    0.02950    0.00324
  3 Pd   -0.04879    0.05209   -0.03231
  4 Au   -0.22236   -0.01433   -0.23914
  5 Au   -0.02401    0.13617   -0.24310
  6 Pd   -0.09776    0.04793    0.08051
  7 Pd   -0.19214    0.09458    0.09196
  8 Pd    0.20695    0.03336   -0.06158
  9 Pd   -0.04290   -0.02315   -0.00739
 10 Au   -0.00060    0.11663   -0.36317
 11 Pd    0.09414    0.01838   -0.14694
 12 Pd    0.06446    0.00428    0.06405
 13 Pd    0.03951   -0.04152   -0.01263
 14 Pd   -0.10996   -0.01180    0.14189
 15 Pd   -0.06282    0.06307   -0.01426
 16 Pd   -0.01760   -0.02997    0.22250
 17 Pd    0.06117   -0.02581    0.04694
 18 Pd    0.05304    0.05844    0.05490
 19 Au    0.08871   -0.06028    0.21299
 20 Au    0.01133    0.04185    0.17024
 21 Pd    0.02074   -0.07981   -0.03302
 22 Pd    0.00762    0.03822   -0.03278
 23 Au   -0.01000    0.02053    0.09694
 24 Pd   -0.03145   -0.06492    0.01283
 25 Pd    0.10373   -0.04215   -0.00524
 26 Pd   -0.15797    0.02341   -0.05686
 27 Pd   -0.13099    0.01155   -0.06387
 28 Au    0.01056    0.00725    0.01289
 29 Au    0.05981   -0.23747   -0.09172
 30 Pd    0.00623   -0.08319   -0.14472
 31 Pd   -0.01338    0.05736    0.08339
 32 Pd   -0.00697   -0.04581    0.09447
 33 Pd   -0.05738    0.02976    0.06051
 34 Pd    0.09981   -0.00077   -0.00351
 35 Pd    0.02070   -0.01194    0.10526
 36 Pd    0.00112   -0.02384   -0.03414
 37 Pd   -0.11830    0.09910   -0.10322
 38 Au   -0.08119   -0.04544   -0.13090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348307   -0.006982   10.144609    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127471    2.178028   10.119986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565788    4.040971   10.854373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766131    1.847068   10.891698    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.298170    3.678839   11.565780    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450302    1.440599   11.577925    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960594    3.288318   12.534208    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177324    1.099381   12.516991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671298    2.908394   13.356826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894163    0.769093   13.346047    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393707    2.547580   14.202167    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591772    0.359514   14.175243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088547    2.183883   14.972254    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277592   -0.013689   15.004124    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796498    1.835510   15.782795    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560272    4.041307   15.828002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471553    1.447497   16.634542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288622    3.674759   16.627080    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195016    1.099839   17.448570    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981714    3.309785   17.527915    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.900253    0.721230   18.339318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702121    2.927619   18.247653    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575633    0.359847   19.070087    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380314    2.598979   19.120957    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860575    4.381819   10.087155    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675692    6.598070   10.065919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352464    6.248548   10.863218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046739    5.845998   11.668113    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.738908    5.498310   12.518990    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491817    5.144235   13.352023    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.222151    4.786370   14.176047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646143    6.606436   14.994683    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864279    4.389712   14.982346    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395491    6.230531   15.810227    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079941    5.859123   16.602010    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787865    5.486381   17.474204    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486909    5.120344   18.241919    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147322    4.783758   19.037214    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.954530    6.940941   19.053397    ( 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 05:48:08  -113.672724  -2.04
iter:   2 05:48:42  -113.677944  -2.09  -2.09
iter:   3 05:49:16  -113.003331  -2.75  -2.20
iter:   4 05:49:50  -112.233239  -3.34  -2.23
iter:   5 05:50:25  -112.191638  -4.11  -2.78
iter:   6 05:50:59  -112.183127c -4.13  -2.96
iter:   7 05:51:33  -112.178424c -4.40  -3.04
iter:   8 05:52:07  -112.175545c -4.63  -3.21
iter:   9 05:52:41  -112.174841c -4.96  -3.33
iter:  10 05:53:16  -112.174673c -5.04  -3.46
iter:  11 05:53:50  -112.177564c -5.37  -3.62
iter:  12 05:54:25  -112.174577c -5.49  -3.36
iter:  13 05:54:59  -112.174450c -5.99  -3.73
iter:  14 05:55:33  -112.174322c -5.79  -3.85
iter:  15 05:56:07  -112.174252c -6.11  -4.06c
iter:  16 05:56:41  -112.174209c -6.57  -4.14c
iter:  17 05:57:16  -112.174160c -6.71  -4.20c
iter:  18 05:57:50  -112.174195c -6.74  -4.22c
iter:  19 05:58:24  -112.174133c -7.00  -4.10c
iter:  20 05:58:58  -112.174119c -7.30  -4.36c
iter:  21 05:59:33  -112.174139c -7.22  -4.45c
iter:  22 06:00:07  -112.174161c -7.13  -4.59c
iter:  23 06:00:41  -112.174167c -7.50c -4.78c

Converged after 23 iterations.

Dipole moment: (0.150275, 1.202649, -0.229294) |e|*Ang

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

Kinetic:       -194.967952
Potential:      +32.155675
External:        +0.000000
XC:             +54.253807
Entropy (-ST):   -2.100058
Local:           -2.565668
--------------------------
Free energy:   -113.224196
Extrapolated:  -112.174167

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40763    1.44618
  0   288     -0.39392    1.38963
  0   289     -0.36119    1.24276
  0   290     -0.35228    1.20041

  1   287     -0.37970    1.32768
  1   288     -0.36579    1.26426
  1   289     -0.35191    1.19862
  1   290     -0.32198    1.05159


Fermi level: -0.31165

No gap

Forces in eV/Ang:
  0 Pd    0.18005   -0.05728    0.04667
  1 Pd    0.10095   -0.05834    0.00157
  2 Pd   -0.04199    0.02613   -0.02245
  3 Pd    0.03263    0.03609    0.00366
  4 Au   -0.11558   -0.03456   -0.17740
  5 Au   -0.01780    0.05444   -0.14001
  6 Pd   -0.06435    0.06291    0.06506
  7 Pd   -0.11206    0.06659    0.10787
  8 Pd    0.07825    0.01178   -0.03858
  9 Pd   -0.00764   -0.07022    0.03274
 10 Au    0.00101    0.02649   -0.11132
 11 Pd    0.03489    0.02670   -0.08530
 12 Pd   -0.03272    0.03204    0.09986
 13 Pd   -0.01039    0.05448   -0.02203
 14 Pd   -0.03004   -0.03974    0.08592
 15 Pd    0.03620   -0.01651   -0.06990
 16 Pd    0.07399    0.05852   -0.02036
 17 Pd    0.02022   -0.08359   -0.07006
 18 Pd    0.02616    0.06474    0.04522
 19 Au    0.03065   -0.02442    0.11662
 20 Au   -0.02691    0.02103    0.10226
 21 Pd    0.02740   -0.04487    0.02381
 22 Pd    0.00393    0.04430    0.02061
 23 Au    0.00758   -0.01455    0.05990
 24 Pd   -0.01631   -0.03462    0.01385
 25 Pd    0.07317   -0.04869    0.04087
 26 Pd   -0.07197    0.04634   -0.02752
 27 Pd   -0.10637    0.02618   -0.01496
 28 Au    0.01573    0.01827    0.03151
 29 Au    0.02803   -0.03168   -0.03241
 30 Pd   -0.06863   -0.06382   -0.10089
 31 Pd    0.05417   -0.01140    0.04892
 32 Pd    0.02235   -0.04253    0.08459
 33 Pd   -0.04782   -0.00508   -0.05241
 34 Pd    0.07028   -0.05187   -0.04535
 35 Pd   -0.00002    0.00798    0.06605
 36 Pd   -0.02407   -0.01423    0.00135
 37 Pd   -0.08355    0.05923   -0.02263
 38 Au   -0.04428    0.00308   -0.05982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379082   -0.012137   10.169897    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152286    2.168040   10.132134    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561543    4.044939   10.848938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758164    1.853396   10.889933    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285139    3.680337   11.524707    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442780    1.446312   11.538597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951609    3.290288   12.541308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163427    1.106289   12.522039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683184    2.907037   13.354185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890885    0.773502   13.345532    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395585    2.553195   14.182019    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599334    0.359699   14.166273    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095579    2.181794   14.974873    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280114   -0.018994   15.006516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789179    1.835268   15.789607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.551172    4.047767   15.831055    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468056    1.442313   16.652648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294562    3.674741   16.631200    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201870    1.104202   17.453646    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989794    3.307498   17.557746    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901930    0.722340   18.364738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705659    2.921271   18.242978    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574215    0.361529   19.065966    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379267    2.606229   19.134765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856830    4.374663   10.091123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685151    6.595587   10.065021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336019    6.253642   10.854903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032591    5.844173   11.656890    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735015    5.499301   12.518635    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.497328    5.129530   13.346392    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.230152    4.784283   14.167374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642158    6.612573   15.002461    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862931    4.385264   14.988862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393548    6.233069   15.815728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088096    5.858602   16.598271    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792906    5.483982   17.487226    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487340    5.117138   18.236202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133759    4.794458   19.022479    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945732    6.934285   19.039364    ( 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 06:01:34  -113.220811  -2.19
iter:   2 06:02:08  -113.125875  -2.25  -2.18
iter:   3 06:02:42  -112.523901  -3.01  -2.29
iter:   4 06:03:16  -112.247698  -3.61  -2.43
iter:   5 06:03:51  -112.217172  -4.28  -2.82
iter:   6 06:04:25  -112.210854c -4.27  -3.04
iter:   7 06:04:59  -112.207172c -4.54  -3.15
iter:   8 06:05:34  -112.206245c -4.86  -3.34
iter:   9 06:06:08  -112.205852c -5.21  -3.45
iter:  10 06:06:43  -112.205831c -5.17  -3.55
iter:  11 06:07:18  -112.207220c -5.46  -3.66
iter:  12 06:07:53  -112.205693c -5.98  -3.57
iter:  13 06:08:29  -112.205595c -5.97  -3.85
iter:  14 06:09:03  -112.205565c -6.14  -4.01c
iter:  15 06:09:38  -112.205470c -6.31  -4.12c
iter:  16 06:10:13  -112.205435c -6.77  -4.18c
iter:  17 06:10:49  -112.205389c -6.69  -4.29c
iter:  18 06:11:24  -112.205354c -6.92  -4.38c
iter:  19 06:11:59  -112.205356c -7.36  -4.28c
iter:  20 06:12:35  -112.205358c -7.39  -4.56c
iter:  21 06:13:10  -112.205370c -7.51c -4.69c

Converged after 21 iterations.

Dipole moment: (0.199573, 2.084112, -0.329177) |e|*Ang

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

Kinetic:       -195.719908
Potential:      +32.685506
External:        +0.000000
XC:             +54.437247
Entropy (-ST):   -2.091437
Local:           -2.562497
--------------------------
Free energy:   -113.251089
Extrapolated:  -112.205370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41719    1.45558
  0   288     -0.40276    1.39659
  0   289     -0.36834    1.24253
  0   290     -0.35472    1.17746

  1   287     -0.38605    1.32393
  1   288     -0.37488    1.27307
  1   289     -0.35767    1.19173
  1   290     -0.32619    1.03672


Fermi level: -0.31884

No gap

Forces in eV/Ang:
  0 Pd    0.09528   -0.05757   -0.07015
  1 Pd   -0.02092   -0.03028   -0.04821
  2 Pd   -0.07240    0.02547   -0.03525
  3 Pd    0.12192    0.02019    0.03880
  4 Au   -0.03122   -0.05693   -0.12655
  5 Au   -0.00561   -0.01003   -0.05987
  6 Pd   -0.03238    0.07665    0.04912
  7 Pd   -0.04688    0.04825    0.13119
  8 Pd   -0.01659   -0.00077   -0.02658
  9 Pd    0.01797   -0.11534    0.06159
 10 Au    0.00761   -0.03954    0.07707
 11 Pd   -0.00953    0.03386   -0.04088
 12 Pd   -0.12064    0.05559    0.12598
 13 Pd   -0.04601    0.13391   -0.03409
 14 Pd    0.03356   -0.05916    0.04923
 15 Pd    0.11774   -0.07802   -0.12228
 16 Pd    0.15141    0.12751   -0.20436
 17 Pd   -0.01442   -0.13277   -0.16836
 18 Pd    0.00035    0.07028    0.04011
 19 Au   -0.01777    0.01015    0.04377
 20 Au   -0.06026    0.00503    0.04978
 21 Pd    0.03406   -0.01293    0.07460
 22 Pd    0.00395    0.05074    0.07345
 23 Au    0.01975   -0.04662    0.03184
 24 Pd   -0.00136   -0.00623    0.01386
 25 Pd    0.05527   -0.05964    0.07734
 26 Pd    0.00307    0.06131    0.00227
 27 Pd   -0.08592    0.03611    0.02693
 28 Au    0.02566    0.02577    0.04578
 29 Au    0.00380    0.13144    0.00674
 30 Pd   -0.14042   -0.05152   -0.06316
 31 Pd    0.10547   -0.07103    0.02066
 32 Pd    0.04982   -0.03711    0.07653
 33 Pd   -0.04314   -0.03616   -0.14323
 34 Pd    0.04657   -0.09448   -0.07795
 35 Pd   -0.02253    0.02316    0.03712
 36 Pd   -0.04669   -0.00748    0.03378
 37 Pd   -0.04882    0.02652    0.05148
 38 Au   -0.01207    0.04508    0.00505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.404089   -0.020500   10.175572    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162564    2.160001   10.133485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552033    4.049507   10.842526    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766442    1.858606   10.893015    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275766    3.675409   11.491084    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438344    1.447923   11.512633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943900    3.298932   12.549767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151938    1.114522   12.537682    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687170    2.906160   13.350285    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891101    0.764220   13.351504    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397338    2.551826   14.180238    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602074    0.363167   14.157847    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086900    2.186304   14.988795    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276681   -0.008132   15.004358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789035    1.829198   15.797762    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558472    4.043096   15.820340    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481567    1.452559   16.640882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296048    3.661391   16.616225    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205348    1.113425   17.460205    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991987    3.307490   17.577198    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896690    0.723317   18.382605    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710893    2.916859   18.248155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573851    0.367431   19.071317    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380741    2.605257   19.144943    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854818    4.370465   10.094564    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695402    6.588378   10.072376    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.328152    6.262435   10.850935    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016864    5.846835   11.653911    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735543    5.502403   12.523039    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500434    5.135750   13.344373    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.220138    4.778210   14.156846    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650761    6.608455   15.008392    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867277    4.379312   14.999746    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388329    6.230665   15.803977    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096798    5.848789   16.588453    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793212    5.485100   17.497504    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482848    5.114769   18.236715    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122052    4.802467   19.020248    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940129    6.935478   19.032885    ( 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 06:14:02  -112.478227  -2.36
iter:   2 06:14:47  -114.608782  -2.66  -2.54
iter:   3 06:15:37  -112.305033  -2.97  -2.06
iter:   4 06:16:27  -112.264075  -3.81  -2.84
iter:   5 06:17:17  -112.253521c -4.39  -2.97
iter:   6 06:18:07  -112.251693c -4.52  -3.13
iter:   7 06:18:58  -112.248039c -4.58  -3.19
iter:   8 06:19:48  -112.247545c -4.92  -3.38
iter:   9 06:20:41  -112.248642c -5.17  -3.49
iter:  10 06:21:31  -112.246893c -5.41  -3.44
iter:  11 06:22:21  -112.246458c -5.47  -3.67
iter:  12 06:23:13  -112.246390c -5.91  -3.84
iter:  13 06:24:04  -112.246363c -6.07  -3.91
iter:  14 06:24:56  -112.246167c -6.11  -4.01c
iter:  15 06:25:46  -112.246262c -6.38  -4.18c
iter:  16 06:26:31  -112.246109c -6.80  -4.08c
iter:  17 06:27:23  -112.246117c -6.78  -4.20c
iter:  18 06:28:12  -112.246125c -6.95  -4.33c
iter:  19 06:29:02  -112.246132c -7.08  -4.42c
iter:  20 06:29:51  -112.246137c -7.48c -4.53c

Converged after 20 iterations.

Dipole moment: (-0.549278, 2.027653, -0.320107) |e|*Ang

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

Kinetic:       -197.697555
Potential:      +34.277549
External:        +0.000000
XC:             +54.760605
Entropy (-ST):   -2.079590
Local:           -2.546941
--------------------------
Free energy:   -113.285932
Extrapolated:  -112.246137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42809    1.47403
  0   288     -0.40915    1.39740
  0   289     -0.37517    1.24554
  0   290     -0.35726    1.15973

  1   287     -0.39256    1.32534
  1   288     -0.38386    1.28591
  1   289     -0.36375    1.19120
  1   290     -0.32885    1.01909


Fermi level: -0.32504

No gap

Forces in eV/Ang:
  0 Pd    0.03022   -0.02459   -0.04915
  1 Pd   -0.03272   -0.03219   -0.00036
  2 Pd   -0.01904    0.00986   -0.01078
  3 Pd    0.03081    0.01198    0.04632
  4 Au   -0.00941   -0.03143   -0.07298
  5 Au    0.07174   -0.02938   -0.02456
  6 Pd   -0.00259    0.00141    0.01272
  7 Pd    0.03490    0.01105    0.00684
  8 Pd   -0.05639    0.00228   -0.01012
  9 Pd   -0.03015    0.02704    0.05117
 10 Au   -0.05499    0.02221   -0.04087
 11 Pd   -0.02146    0.04042   -0.02207
 12 Pd    0.01119    0.01310    0.06353
 13 Pd   -0.00310   -0.01585    0.00565
 14 Pd    0.03361   -0.01990    0.03080
 15 Pd    0.05012   -0.06098   -0.03253
 16 Pd    0.04636    0.01583   -0.06967
 17 Pd   -0.01079    0.01030   -0.00515
 18 Pd    0.00066   -0.01266    0.03385
 19 Au   -0.01298    0.02986    0.02302
 20 Au   -0.01697   -0.01180    0.01430
 21 Pd    0.02988   -0.00039    0.02476
 22 Pd   -0.00919    0.01381   -0.03840
 23 Au    0.01629   -0.01204   -0.01762
 24 Pd   -0.01935    0.00193    0.03553
 25 Pd    0.00434    0.01340    0.07004
 26 Pd    0.05645    0.00419    0.00322
 27 Pd   -0.01237    0.01479    0.01380
 28 Au   -0.04564    0.01212    0.05431
 29 Au    0.00085    0.04592   -0.06415
 30 Pd   -0.05610    0.01400   -0.04309
 31 Pd    0.00421   -0.04121    0.04225
 32 Pd    0.02125   -0.00821    0.01607
 33 Pd    0.04774    0.01263    0.00213
 34 Pd   -0.03973   -0.03625   -0.04136
 35 Pd    0.00048   -0.00528   -0.00757
 36 Pd   -0.00633   -0.00987   -0.02064
 37 Pd   -0.03481   -0.00010    0.00078
 38 Au   -0.00442    0.02905    0.01872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.418925   -0.026559   10.174461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164699    2.152342   10.135548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546549    4.052525   10.838731    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771340    1.862410   10.899453    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270158    3.670332   11.467122    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445285    1.445484   11.497071    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940248    3.301643   12.554627    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151344    1.119093   12.543352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682815    2.906055   13.347575    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886810    0.765904   13.359497    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391028    2.555187   14.171455    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601174    0.369261   14.151491    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087143    2.188842   15.000903    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275788   -0.008150   15.004858    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792180    1.825055   15.804853    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565416    4.035065   15.813856    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490452    1.456456   16.631680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295937    3.659258   16.612338    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207335    1.114835   17.466973    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992098    3.310938   17.589521    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893422    0.722245   18.392749    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716573    2.914720   18.251961    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572388    0.370975   19.067177    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383047    2.604513   19.147335    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851276    4.368574   10.100560    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700002    6.587858   10.083083    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.330901    6.265969   10.849107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009145    5.849156   11.653270    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.729300    5.504894   12.531067    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.502163    5.140968   13.334796    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.211541    4.778089   14.147307    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652933    6.603042   15.016475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870911    4.376071   15.005584    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392774    6.232042   15.802053    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095181    5.841562   16.580112    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794082    5.484362   17.501098    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480947    5.112428   18.233374    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112589    4.806099   19.017610    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.936820    6.938520   19.031530    ( 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 06:31:06  -112.279630  -2.77
iter:   2 06:31:55  -112.319692  -3.63  -3.06
iter:   3 06:32:41  -112.294328c -4.00  -2.81
iter:   4 06:33:28  -112.264736c -4.52  -2.94
iter:   5 06:34:13  -112.264220c -4.94  -3.37
iter:   6 06:35:00  -112.263494c -5.03  -3.44
iter:   7 06:35:43  -112.262980c -5.13  -3.59
iter:   8 06:36:33  -112.262754c -5.55  -3.77
iter:   9 06:37:22  -112.263864c -5.73  -3.88
iter:  10 06:38:10  -112.262599c -5.93  -3.64
iter:  11 06:38:59  -112.262609c -6.15  -4.00c
iter:  12 06:39:41  -112.262582c -6.33  -4.14c
iter:  13 06:40:28  -112.262555c -6.68  -4.25c
iter:  14 06:41:16  -112.262524c -6.83  -4.37c
iter:  15 06:42:04  -112.262551c -6.89  -4.51c
iter:  16 06:42:50  -112.262482c -7.23  -4.42c
iter:  17 06:43:37  -112.262497c -7.55c -4.60c

Converged after 17 iterations.

Dipole moment: (-0.763244, 2.245164, -0.344424) |e|*Ang

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

Kinetic:       -198.209071
Potential:      +34.684215
External:        +0.000000
XC:             +54.855642
Entropy (-ST):   -2.073359
Local:           -2.556602
--------------------------
Free energy:   -113.299176
Extrapolated:  -112.262497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43319    1.48386
  0   288     -0.41182    1.39790
  0   289     -0.37755    1.24474
  0   290     -0.35746    1.14827

  1   287     -0.39568    1.32790
  1   288     -0.38706    1.28890
  1   289     -0.36557    1.18767
  1   290     -0.32994    1.01175


Fermi level: -0.32759

No gap

Forces in eV/Ang:
  0 Pd    0.00145   -0.02170   -0.03796
  1 Pd   -0.00397   -0.02326   -0.00535
  2 Pd   -0.00702    0.00443    0.00183
  3 Pd    0.00634   -0.00700    0.03363
  4 Au    0.01369   -0.00103   -0.03676
  5 Au    0.05180   -0.01868   -0.00931
  6 Pd   -0.02142   -0.00933    0.00441
  7 Pd    0.02702   -0.00293    0.00214
  8 Pd   -0.03254    0.01424   -0.00250
  9 Pd   -0.02424    0.02907    0.04630
 10 Au   -0.00093    0.01363   -0.04891
 11 Pd   -0.01853    0.03336   -0.00960
 12 Pd   -0.01266    0.00465    0.03182
 13 Pd   -0.00524    0.00786    0.01233
 14 Pd    0.01812   -0.00505    0.03109
 15 Pd    0.02252   -0.01728   -0.01858
 16 Pd    0.02721   -0.01051   -0.02644
 17 Pd   -0.00657    0.00804   -0.00271
 18 Pd   -0.00357   -0.02068    0.01620
 19 Au    0.00156    0.00931    0.01732
 20 Au   -0.00172    0.00377   -0.00267
 21 Pd    0.00647    0.00480    0.00173
 22 Pd    0.00022    0.00200   -0.04383
 23 Au    0.01057   -0.00068   -0.02805
 24 Pd   -0.01899   -0.00058    0.03428
 25 Pd    0.01108    0.01952    0.06589
 26 Pd    0.04022    0.00792   -0.01110
 27 Pd    0.01715    0.00235   -0.00152
 28 Au   -0.02352    0.00106    0.02848
 29 Au   -0.02541    0.02120   -0.03710
 30 Pd   -0.02077    0.00823   -0.02176
 31 Pd    0.00728   -0.02664    0.03231
 32 Pd   -0.00646   -0.01468    0.01404
 33 Pd    0.02205    0.00720   -0.00962
 34 Pd   -0.02392   -0.00069    0.00024
 35 Pd   -0.00281   -0.01911   -0.00789
 36 Pd   -0.00812   -0.00769   -0.02469
 37 Pd   -0.00961    0.00653    0.00379
 38 Au   -0.00994   -0.00140    0.00601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.433857   -0.032657   10.173343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166847    2.144634   10.137624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541029    4.055561   10.834911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776268    1.866238   10.905932    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264514    3.665222   11.443007    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452272    1.443030   11.481409    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936571    3.304372   12.559518    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150746    1.123694   12.549058    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678432    2.905949   13.344847    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882491    0.767599   13.367542    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384678    2.558570   14.162616    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600268    0.375394   14.145094    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087387    2.191396   15.013088    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274889   -0.008168   15.005362    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795344    1.820885   15.811990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572404    4.026983   15.807331    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499393    1.460378   16.622419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295825    3.657112   16.608425    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209336    1.116254   17.473784    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992211    3.314408   17.601922    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890132    0.721167   18.402959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722289    2.912568   18.255792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570914    0.374542   19.063011    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385367    2.603765   19.149742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847711    4.366670   10.106595    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704633    6.587335   10.093858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.333668    6.269526   10.847267    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001376    5.851493   11.652624    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.723017    5.507401   12.539147    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.503903    5.146220   13.325158    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202889    4.777966   14.137707    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655120    6.597595   15.024610    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874569    4.372810   15.011459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397249    6.233427   15.800117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093554    5.834289   16.571717    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794958    5.483620   17.504714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479034    5.110073   18.230011    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103066    4.809753   19.014955    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933490    6.941582   19.030166    ( 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 06:44:48  -112.293357  -2.76
iter:   2 06:45:36  -112.373844  -3.55  -3.00
iter:   3 06:46:22  -112.307010c -3.88  -2.69
iter:   4 06:47:10  -112.271721c -4.45  -2.91
iter:   5 06:47:57  -112.271019c -4.93  -3.36
iter:   6 06:48:44  -112.270281c -5.03  -3.43
iter:   7 06:49:32  -112.269659c -5.14  -3.58
iter:   8 06:50:18  -112.269415c -5.53  -3.77
iter:   9 06:51:05  -112.269626c -5.76  -3.90
iter:  10 06:51:52  -112.269430c -6.01  -3.89
iter:  11 06:52:40  -112.269368c -6.18  -3.91
iter:  12 06:53:27  -112.269346c -6.38  -4.15c
iter:  13 06:54:15  -112.269309c -6.64  -4.27c
iter:  14 06:55:02  -112.269284c -6.84  -4.41c
iter:  15 06:55:49  -112.269259c -6.97  -4.54c
iter:  16 06:56:36  -112.269240c -7.27  -4.63c
iter:  17 06:57:19  -112.269255c -7.56c -4.49c

Converged after 17 iterations.

Dipole moment: (-0.980293, 2.465222, -0.369158) |e|*Ang

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

Kinetic:       -198.627290
Potential:      +35.009533
External:        +0.000000
XC:             +54.937806
Entropy (-ST):   -2.066596
Local:           -2.556005
--------------------------
Free energy:   -113.302553
Extrapolated:  -112.269255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43785    1.49224
  0   288     -0.41450    1.39882
  0   289     -0.37981    1.24382
  0   290     -0.35799    1.13884

  1   287     -0.39879    1.33080
  1   288     -0.39030    1.29247
  1   289     -0.36710    1.18318
  1   290     -0.33085    1.00400


Fermi level: -0.33005

No gap

Forces in eV/Ang:
  0 Pd   -0.03614   -0.01484   -0.02375
  1 Pd    0.01960   -0.00870   -0.00107
  2 Pd    0.01144   -0.00707    0.01966
  3 Pd   -0.02514   -0.02551    0.02157
  4 Au    0.04008    0.03228   -0.00052
  5 Au    0.03371   -0.00717    0.00356
  6 Pd   -0.03468   -0.02413   -0.01025
  7 Pd    0.02607   -0.01819   -0.01621
  8 Pd   -0.01463    0.02869    0.00643
  9 Pd   -0.02017    0.03758    0.03607
 10 Au    0.05513    0.00666   -0.06140
 11 Pd   -0.01700    0.01983    0.00579
 12 Pd   -0.02366   -0.00502   -0.00959
 13 Pd   -0.00319    0.01839    0.01777
 14 Pd    0.00017    0.01420    0.02602
 15 Pd   -0.01534    0.03402    0.00555
 16 Pd   -0.00390   -0.04571    0.03083
 17 Pd    0.00003    0.01839    0.01030
 18 Pd   -0.00725   -0.03650   -0.00465
 19 Au    0.01741   -0.00996    0.00768
 20 Au    0.01386    0.01901   -0.02249
 21 Pd   -0.02135    0.01137   -0.02966
 22 Pd    0.01344   -0.01480   -0.05330
 23 Au    0.00398    0.00811   -0.03948
 24 Pd   -0.02059   -0.00119    0.03508
 25 Pd    0.00714    0.03218    0.05938
 26 Pd    0.02937    0.00464   -0.01783
 27 Pd    0.05257   -0.01550   -0.01584
 28 Au   -0.00347   -0.01237   -0.00001
 29 Au   -0.05279   -0.00194   -0.01339
 30 Pd    0.02304    0.00473    0.00539
 31 Pd    0.00219   -0.00818    0.02064
 32 Pd   -0.03469   -0.01921    0.00560
 33 Pd   -0.00035    0.00226   -0.01161
 34 Pd   -0.01021    0.03764    0.04923
 35 Pd   -0.00703   -0.03352   -0.01637
 36 Pd   -0.00533   -0.00209   -0.03425
 37 Pd    0.02160    0.01617    0.00112
 38 Au   -0.01824   -0.03485   -0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.430314   -0.034394   10.169354    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167270    2.143676   10.136813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541659    4.055017   10.836623    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775246    1.863938   10.908659    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268262    3.667431   11.443033    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456415    1.441856   11.482615    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933542    3.302536   12.558742    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153713    1.122193   12.548177    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676034    2.908652   13.345246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880513    0.770539   13.371718    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.389002    2.559083   14.157541    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598189    0.377828   14.145430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084527    2.191458   15.013511    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274259   -0.005828   15.006757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796136    1.821651   15.814764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572506    4.028756   15.806716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500456    1.457246   16.622808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295429    3.658218   16.608326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208441    1.113012   17.473778    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993280    3.313949   17.602011    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890832    0.722764   18.400397    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720734    2.913736   18.253929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572111    0.373569   19.058255    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386048    2.603843   19.145617    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845750    4.366804   10.110093    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705286    6.590181   10.100458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337560    6.270103   10.846005    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006064    5.850522   11.651902    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.722477    5.506512   12.540020    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498963    5.147662   13.323410    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203307    4.778326   14.137644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656047    6.595815   15.026803    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871968    4.370943   15.012328    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397588    6.233513   15.798193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092139    5.836836   16.575470    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794020    5.480729   17.502863    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478230    5.109849   18.227053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104861    4.810976   19.015860    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.932035    6.939225   19.030515    ( 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 06:58:32  -112.319775  -3.50
iter:   2 06:59:21  -113.247692  -3.22  -2.86
iter:   3 07:00:09  -112.273983  -3.57  -2.20
iter:   4 07:00:44  -112.275055  -4.55  -3.50
iter:   5 07:01:17  -112.273407c -5.46  -3.44
iter:   6 07:01:50  -112.273231c -5.71  -3.67
iter:   7 07:02:24  -112.273241c -5.78  -3.84
iter:   8 07:02:59  -112.273258c -6.09  -3.98
iter:   9 07:03:34  -112.273199c -6.51  -4.11c
iter:  10 07:04:09  -112.273119c -6.46  -4.24c
iter:  11 07:04:44  -112.273148c -6.96  -4.43c
iter:  12 07:05:20  -112.273093c -6.99  -4.41c
iter:  13 07:05:55  -112.273109c -7.37  -4.35c
iter:  14 07:06:31  -112.273111c -7.39  -4.62c
iter:  15 07:07:06  -112.273130c -7.51c -4.79c

Converged after 15 iterations.

Dipole moment: (-1.119068, 2.562711, -0.381473) |e|*Ang

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

Kinetic:       -198.236769
Potential:      +34.691267
External:        +0.000000
XC:             +54.868245
Entropy (-ST):   -2.067169
Local:           -2.562288
--------------------------
Free energy:   -113.306714
Extrapolated:  -112.273130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43667    1.49221
  0   288     -0.41268    1.39611
  0   289     -0.37838    1.24258
  0   290     -0.35698    1.13960

  1   287     -0.39796    1.33228
  1   288     -0.38862    1.29014
  1   289     -0.36557    1.18140
  1   290     -0.32962    1.00372


Fermi level: -0.32888

No gap

Forces in eV/Ang:
  0 Pd   -0.00397   -0.01366   -0.01089
  1 Pd    0.01273   -0.01123   -0.00246
  2 Pd    0.01034   -0.01185    0.00921
  3 Pd   -0.00198   -0.00857    0.01966
  4 Au    0.02060    0.02485    0.00122
  5 Au    0.01364    0.01257    0.00443
  6 Pd   -0.02031   -0.01347    0.00505
  7 Pd    0.00761   -0.01692   -0.02236
  8 Pd    0.00318    0.00882    0.01245
  9 Pd   -0.00437    0.02420    0.03565
 10 Au    0.01311    0.01846   -0.03728
 11 Pd   -0.00130    0.00807   -0.00742
 12 Pd   -0.00437   -0.00642    0.00665
 13 Pd    0.00198   -0.00437    0.00766
 14 Pd   -0.00681    0.01229    0.00892
 15 Pd   -0.00292    0.00510   -0.00701
 16 Pd   -0.00571   -0.00603    0.00333
 17 Pd    0.00400    0.00796    0.00056
 18 Pd    0.00576   -0.01890    0.00027
 19 Au   -0.01083   -0.00806    0.00264
 20 Au    0.00809   -0.00067   -0.01219
 21 Pd    0.00083    0.00084   -0.01582
 22 Pd    0.00048   -0.00515   -0.03127
 23 Au    0.00143    0.00309   -0.02660
 24 Pd   -0.00437   -0.00659    0.01741
 25 Pd   -0.00662    0.01221    0.03482
 26 Pd    0.01926    0.00351   -0.00169
 27 Pd    0.02188    0.00067    0.00114
 28 Au   -0.01533   -0.00799    0.01820
 29 Au   -0.00808   -0.00525   -0.00762
 30 Pd    0.01059    0.01919    0.00227
 31 Pd   -0.01414    0.00634    0.01312
 32 Pd   -0.03418   -0.00562    0.00458
 33 Pd   -0.00461   -0.00328   -0.01646
 34 Pd    0.00139    0.00508    0.01573
 35 Pd   -0.00297   -0.01056   -0.00991
 36 Pd    0.00467    0.00627   -0.02172
 37 Pd    0.00384    0.00450   -0.00029
 38 Au   -0.00548   -0.01956    0.00946

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.027    26.026   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.625   117.625   1.6% ||
Hamiltonian:                                20.507     0.096   0.0% |
 Atomic:                                     6.237     5.073   0.1% |
  XC Correction:                             1.164     1.164   0.0% |
 Calculate atomic Hamiltonians:              8.764     8.764   0.1% |
 Communicate:                                0.326     0.326   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 5.010     5.010   0.1% |
LCAO initialization:                        49.087     0.376   0.0% |
 LCAO eigensolver:                           4.300     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.358     0.358   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          3.597     3.597   0.0% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              43.376    43.376   0.6% |
 Set positions (LCAO WFS):                   1.034     0.248   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.514     0.514   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.587     0.587   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                7247.488   335.211   4.5% |-|
 Davidson:                                5958.080  1205.689  16.1% |-----|
  Apply H:                                 631.038   616.471   8.2% |--|
   HMM T:                                   14.567    14.567   0.2% |
  Subspace diag:                          1053.482     0.048   0.0% |
   calc_h_matrix:                          785.259   150.363   2.0% ||
    Apply H:                               634.896   619.951   8.3% |--|
     HMM T:                                 14.944    14.944   0.2% |
   diagonalize:                             18.818    18.818   0.3% |
   rotate_psi:                             249.358   249.358   3.3% ||
  calc. matrices:                         2193.520   922.478  12.3% |----|
   Apply H:                               1271.043  1242.083  16.6% |------|
    HMM T:                                  28.960    28.960   0.4% |
  diagonalize:                             401.659   401.659   5.4% |-|
  rotate_psi:                              472.691   472.691   6.3% |--|
 Density:                                  558.242     0.010   0.0% |
  Atomic density matrices:                   1.826     1.826   0.0% |
  Mix:                                     216.079   216.079   2.9% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          340.195   340.186   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              371.448     1.865   0.0% |
  Atomic:                                   98.340    74.600   1.0% |
   XC Correction:                           23.740    23.740   0.3% |
  Calculate atomic Hamiltonians:           165.851   165.851   2.2% ||
  Communicate:                               3.287     3.287   0.0% |
  Poisson:                                   1.480     1.480   0.0% |
  XC 3D grid:                              100.624   100.624   1.3% ||
 Orthonormalize:                            24.506     0.004   0.0% |
  calc_s_matrix:                             3.415     3.415   0.0% |
  inverse-cholesky:                          0.556     0.556   0.0% |
  projections:                              14.189    14.189   0.2% |
  rotate_psi_s:                              6.342     6.342   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.234    39.234   0.5% |
-------------------------------------------------------------------
Total:                                              7500.596 100.0%

Memory usage: 927.38 MiB
Date: Mon Mar 27 07:07:17 2023
