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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 03:51:14 2023
Arch:   x86_64
Pid:    1770
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: 175.82 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     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 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 03:53:04  -144.553164
iter:   2 03:53:42  -134.772982  -1.31  -1.20
iter:   3 03:54:19  -132.576012  -1.52  -1.27
iter:   4 03:54:58  -165.302758  -0.78  -1.29
iter:   5 03:55:37  -127.221877  -0.80  -1.25
iter:   6 03:56:15  -117.121686  -1.73  -1.70
iter:   7 03:56:52  -113.548634  -2.03  -1.79
iter:   8 03:57:30  -112.370591  -2.05  -1.85
iter:   9 03:58:09  -114.300818  -2.27  -1.95
iter:  10 03:58:47  -112.106285  -2.77  -1.92
iter:  11 03:59:24  -111.826380  -3.00  -2.10
iter:  12 04:00:01  -111.774837  -3.14  -2.16
iter:  13 04:00:40  -111.790109c -3.02  -2.28
iter:  14 04:01:18  -111.757800c -3.15  -2.36
iter:  15 04:01:55  -111.558279c -3.19  -2.46
iter:  16 04:02:33  -111.534643c -3.92  -2.76
iter:  17 04:03:12  -111.533247c -4.17  -2.92
iter:  18 04:03:49  -111.527667c -4.40  -2.97
iter:  19 04:04:26  -111.527338c -4.51  -3.09
iter:  20 04:05:05  -111.525889c -4.87  -3.17
iter:  21 04:05:43  -111.526982c -5.34  -3.30
iter:  22 04:06:20  -111.526488c -5.43  -3.31
iter:  23 04:06:59  -111.526238c -5.42  -3.39
iter:  24 04:07:37  -111.526259c -5.31  -3.49
iter:  25 04:08:16  -111.526082c -6.03  -3.58
iter:  26 04:08:55  -111.525839c -5.77  -3.64
iter:  27 04:09:33  -111.525143c -5.66  -3.69
iter:  28 04:10:12  -111.525335c -6.69  -3.88
iter:  29 04:10:50  -111.525223c -6.32  -3.86
iter:  30 04:11:29  -111.525504c -6.13  -4.03c
iter:  31 04:12:03  -111.525537c -7.05  -4.20c
iter:  32 04:12:37  -111.525559c -6.87  -4.26c
iter:  33 04:13:16  -111.525541c -7.00  -4.30c
iter:  34 04:13:55  -111.525508c -7.76c -4.55c

Converged after 34 iterations.

Dipole moment: (-0.544516, -1.335828, 0.111773) |e|*Ang

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

Kinetic:       -185.346432
Potential:      +24.680064
External:        +0.000000
XC:             +52.751740
Entropy (-ST):   -2.097138
Local:           -2.562311
--------------------------
Free energy:   -112.574077
Extrapolated:  -111.525508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41505    1.47857
  0   288     -0.40737    1.44845
  0   289     -0.35510    1.21784
  0   290     -0.34955    1.19127

  1   287     -0.39481    1.39688
  1   288     -0.37343    1.30318
  1   289     -0.33068    1.09898
  1   290     -0.31824    1.03708


Fermi level: -0.31082

No gap

Forces in eV/Ang:
  0 Pd    0.18240    0.15729    0.55173
  1 Pd   -0.00111   -0.08864    0.41056
  2 Au    0.49221   -0.22520   -0.51978
  3 Pd    0.01578   -0.11899   -0.01388
  4 Pd    0.11379    0.00505   -0.30400
  5 Pd   -0.00883   -0.19922   -0.30340
  6 Pd   -0.32008   -0.00770    0.04624
  7 Pd   -0.19452    0.15099   -0.31003
  8 Pd    0.04719   -0.06490    0.06992
  9 Au    0.11578    0.10802   -0.20213
 10 Au    0.03984   -0.00497    0.04155
 11 Pd    0.17612   -0.25135    0.02305
 12 Pd   -0.16639    0.08140   -0.22977
 13 Pd   -0.15117   -0.14828    0.00498
 14 Au    0.21082   -0.01072    0.10908
 15 Pd    0.01591    0.24805    0.09893
 16 Pd   -0.03902   -0.01082    0.09486
 17 Pd   -0.12503    0.19854    0.09222
 18 Au    0.13609    0.08741    0.29029
 19 Au    0.02553    0.25559    0.70204
 20 Pd    0.25231   -0.24436    0.18839
 21 Pd    0.21794   -0.01991    0.08613
 22 Pd   -0.17692    0.01092   -0.10775
 23 Pd   -0.15223    0.18176   -0.18140
 24 Au   -0.34275   -0.12709   -0.52560
 25 Pd   -0.00933    0.21830   -0.19898
 26 Pd    0.18028    0.07203   -0.07072
 27 Pd   -0.40927    0.01418   -0.20117
 28 Au   -0.24683    0.07874    0.41466
 29 Pd    0.27860    0.00586    0.23834
 30 Pd    0.12493    0.20700    0.01977
 31 Pd   -0.01579   -0.23854    0.18877
 32 Pd   -0.07109    0.15715   -0.16779
 33 Pd    0.04507   -0.13827    0.03207
 34 Pd   -0.14721   -0.11306   -0.15753
 35 Pd    0.28291   -0.09124    0.23748
 36 Pd    0.02856   -0.07525   -0.14679
 37 Pd   -0.23669    0.03342   -0.28869
 38 Au   -0.16296   -0.08515    0.05907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297889    0.015729   10.124187    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074371    2.189348   10.110070    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636621    4.007535   10.836261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794145    1.819945   10.886851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291028    3.664191   11.677064    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483933    1.445553   11.677124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939890    3.296548   12.531313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157614    1.114205   12.495687    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694703    2.924459   13.352907    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906729    0.743540   13.325701    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386216    2.564083   14.169295    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605012    0.341233   14.167446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057843    2.206352   14.961388    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264532   -0.014828   14.984863    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813650    1.830771   15.814498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588991    4.054860   15.813483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480914    1.464392   16.632302    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267145    3.683540   16.632037    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190674    1.107847   17.471070    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974451    3.322877   17.512245    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920382    0.708301   18.280105    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711777    2.928959   18.269880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569708    0.367461   19.069717    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367010    2.582756   19.062352    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.835039    4.383715   10.016454    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663214    6.616466   10.049116    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400261    6.235470   10.881167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033555    5.863316   11.687348    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742048    5.503404   12.568156    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512676    5.129748   13.369749    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189558    4.783493   14.167117    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662568    6.570782   15.003242    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862205    4.412139   14.967586    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386739    6.214440   15.806798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059760    5.850593   16.607063    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795022    5.486406   17.465789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487672    5.121636   18.246587    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153396    4.766135   19.051623    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955602    6.952489   19.086399    ( 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 04:14:52  -116.271948  -1.43
iter:   2 04:15:30  -127.547680  -1.55  -1.90
iter:   3 04:16:09  -114.221067  -1.91  -1.65
iter:   4 04:16:48  -112.230626  -2.50  -2.04
iter:   5 04:17:26  -112.110809  -2.93  -2.35
iter:   6 04:18:03  -111.948352c -3.26  -2.37
iter:   7 04:18:41  -111.831614c -3.45  -2.54
iter:   8 04:19:19  -111.816280c -3.81  -2.78
iter:   9 04:19:54  -111.809449c -4.00  -2.90
iter:  10 04:20:32  -111.808157c -4.60  -3.03
iter:  11 04:21:09  -111.803874c -4.80  -3.07
iter:  12 04:21:48  -111.802762c -4.53  -3.19
iter:  13 04:22:26  -111.804191c -5.03  -3.35
iter:  14 04:23:05  -111.803896c -5.19  -3.35
iter:  15 04:23:43  -111.803030c -5.28  -3.49
iter:  16 04:24:21  -111.803210c -5.38  -3.64
iter:  17 04:25:00  -111.802551c -5.62  -3.63
iter:  18 04:25:38  -111.802368c -5.94  -3.71
iter:  19 04:26:17  -111.802332c -6.04  -3.79
iter:  20 04:26:56  -111.802157c -6.36  -3.88
iter:  21 04:27:33  -111.801908c -6.13  -3.84
iter:  22 04:28:11  -111.801919c -6.59  -4.09c
iter:  23 04:28:50  -111.802162c -6.42  -4.20c
iter:  24 04:29:28  -111.802061c -6.95  -4.20c
iter:  25 04:30:06  -111.802079c -7.32  -4.48c
iter:  26 04:30:45  -111.802116c -7.49c -4.52c

Converged after 26 iterations.

Dipole moment: (-0.418722, -1.195882, 0.110648) |e|*Ang

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

Kinetic:       -190.255274
Potential:      +28.474206
External:        +0.000000
XC:             +53.639927
Entropy (-ST):   -2.094195
Local:           -2.613878
--------------------------
Free energy:   -112.849214
Extrapolated:  -111.802116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42586    1.47682
  0   288     -0.41024    1.41428
  0   289     -0.37521    1.25953
  0   290     -0.35674    1.17153

  1   287     -0.40148    1.37734
  1   288     -0.37977    1.28066
  1   289     -0.34589    1.11844
  1   290     -0.33340    1.05650


Fermi level: -0.32209

No gap

Forces in eV/Ang:
  0 Pd    0.09748    0.07213    0.23117
  1 Pd    0.03379   -0.02164    0.11882
  2 Au   -0.00116    0.04555   -0.19561
  3 Pd    0.07091    0.08548   -0.05940
  4 Pd   -0.02634    0.02834   -0.15958
  5 Pd   -0.08185   -0.00718   -0.14600
  6 Pd   -0.04037    0.11124   -0.05009
  7 Pd   -0.09936   -0.03736    0.07421
  8 Pd    0.10195    0.05186   -0.09268
  9 Au   -0.02215   -0.07043    0.04507
 10 Au   -0.03211   -0.00840   -0.03809
 11 Pd    0.04346    0.00337    0.00239
 12 Pd    0.03691   -0.01784    0.11458
 13 Pd   -0.03403    0.12353    0.06542
 14 Au   -0.13752    0.05200    0.07032
 15 Pd   -0.03713   -0.00433   -0.00397
 16 Pd    0.09351   -0.00835   -0.00397
 17 Pd    0.03347   -0.06594   -0.07448
 18 Au    0.14051    0.05369    0.09097
 19 Au    0.15285   -0.01378    0.27896
 20 Pd    0.11722   -0.04908    0.06892
 21 Pd    0.05370   -0.02588    0.08039
 22 Pd   -0.05236    0.02217   -0.02965
 23 Pd   -0.08121    0.04453   -0.05116
 24 Au   -0.01643   -0.03812   -0.07203
 25 Pd    0.01466   -0.12579    0.02133
 26 Pd   -0.01786   -0.00308   -0.08803
 27 Pd   -0.09207   -0.08670   -0.14743
 28 Au    0.05753   -0.06254   -0.29741
 29 Pd    0.02262   -0.02433   -0.08743
 30 Pd    0.01113   -0.02064   -0.02433
 31 Pd    0.02172    0.11528    0.08715
 32 Pd   -0.07930   -0.14986    0.18970
 33 Pd    0.03197    0.01492   -0.02617
 34 Pd    0.08329    0.01731   -0.03265
 35 Pd    0.04340   -0.01583    0.18545
 36 Pd   -0.01229   -0.01028    0.01556
 37 Pd   -0.21202    0.09279   -0.08192
 38 Au   -0.18479   -0.07467   -0.03648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313302    0.027646   10.163474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078238    2.184821   10.133176    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.647782    4.007615   10.801802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802675    1.827060   10.879691    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290605    3.667571   11.651707    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474303    1.440155   11.653346    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927896    3.309184   12.526604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141706    1.113366   12.497121    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707528    2.928943   13.343836    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906835    0.737906   13.326255    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383432    2.563001   14.165862    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614059    0.335854   14.168250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058276    2.206166   14.969314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257143   -0.004001   14.992512    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802647    1.836515   15.825102    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585080    4.060053   15.815296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490790    1.463182   16.634021    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268131    3.680501   16.625575    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209981    1.116038   17.488209    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992642    3.327155   17.560486    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939673    0.697041   18.292367    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722964    2.925521   18.281115    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559617    0.370266   19.063829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354163    2.592056   19.052297    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.825282    4.376409    9.996097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664689    6.606986   10.047006    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402340    6.236768   10.869405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013559    5.853655   11.665750    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743010    5.498008   12.543415    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521674    5.127079   13.365147    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193706    4.785866   14.164769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664707    6.578586   15.017612    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851439    4.398484   14.985586    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391455    6.212986   15.804520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.065976    5.849993   16.599689    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806513    5.482489   17.492599    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486912    5.118725   18.245011    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123543    4.777590   19.035562    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.930578    6.941935   19.083552    ( 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 04:31:43  -114.212230  -1.92
iter:   2 04:32:21  -122.054218  -1.76  -2.04
iter:   3 04:32:59  -113.590269  -2.13  -1.77
iter:   4 04:33:39  -112.118295  -2.81  -2.14
iter:   5 04:34:16  -111.946895  -3.28  -2.55
iter:   6 04:34:53  -111.909370c -3.90  -2.72
iter:   7 04:35:32  -111.898753c -4.39  -2.97
iter:   8 04:36:11  -111.893651c -4.28  -3.08
iter:   9 04:36:49  -111.892363c -4.77  -3.23
iter:  10 04:37:28  -111.891758c -5.18  -3.35
iter:  11 04:38:09  -111.895402c -5.15  -3.47
iter:  12 04:38:44  -111.891358c -5.04  -3.27
iter:  13 04:39:23  -111.890980c -5.76  -3.62
iter:  14 04:40:02  -111.891091c -5.94  -3.75
iter:  15 04:40:40  -111.890837c -5.74  -3.81
iter:  16 04:41:19  -111.890668c -6.10  -4.00c
iter:  17 04:41:58  -111.890741c -6.70  -4.05c
iter:  18 04:42:36  -111.890588c -6.75  -4.07c
iter:  19 04:43:16  -111.890576c -6.45  -4.07c
iter:  20 04:43:55  -111.890531c -7.01  -4.26c
iter:  21 04:44:33  -111.890552c -7.18  -4.35c
iter:  22 04:45:13  -111.890574c -6.93  -4.44c
iter:  23 04:45:52  -111.890546c -7.55c -4.75c

Converged after 23 iterations.

Dipole moment: (-0.915854, -1.910761, 0.198781) |e|*Ang

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

Kinetic:       -193.271314
Potential:      +30.927167
External:        +0.000000
XC:             +54.080189
Entropy (-ST):   -2.081174
Local:           -2.586001
--------------------------
Free energy:   -112.931133
Extrapolated:  -111.890546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43361    1.47803
  0   288     -0.41305    1.39490
  0   289     -0.38784    1.28357
  0   290     -0.35883    1.14547

  1   287     -0.40369    1.35471
  1   288     -0.38395    1.26557
  1   289     -0.35393    1.12141
  1   290     -0.34084    1.05648


Fermi level: -0.32953

No gap

Forces in eV/Ang:
  0 Pd    0.04337    0.00986    0.00814
  1 Pd    0.05752   -0.02285    0.01909
  2 Au   -0.04196    0.03104   -0.12538
  3 Pd    0.01092    0.06075   -0.01145
  4 Pd   -0.08243   -0.02037   -0.06958
  5 Pd   -0.06990    0.06791   -0.05014
  6 Pd    0.05688    0.01808    0.03527
  7 Pd    0.00038   -0.00921    0.22785
  8 Pd   -0.01250    0.02676   -0.05382
  9 Au   -0.01188    0.02528    0.03220
 10 Au   -0.01100    0.03555   -0.07676
 11 Pd   -0.04745    0.07552   -0.02328
 12 Pd    0.02060   -0.01478    0.08702
 13 Pd    0.11238   -0.01786   -0.00456
 14 Au   -0.00956    0.01601    0.00575
 15 Pd   -0.03522   -0.04248   -0.03272
 16 Pd    0.02427    0.01382   -0.02717
 17 Pd    0.08615   -0.06639   -0.07953
 18 Au    0.08549    0.02101    0.10087
 19 Au    0.05054   -0.00036    0.19866
 20 Pd    0.02449    0.00293    0.05741
 21 Pd    0.00805   -0.02178    0.04764
 22 Pd    0.01196    0.02293   -0.00833
 23 Pd   -0.00342   -0.02126    0.00071
 24 Au    0.02615   -0.03641   -0.03217
 25 Pd    0.06097   -0.07532    0.02462
 26 Pd   -0.07883    0.01357   -0.07475
 27 Pd    0.00697   -0.05541   -0.02001
 28 Au   -0.01048   -0.04229   -0.03690
 29 Pd   -0.04037   -0.00514   -0.10161
 30 Pd   -0.00730   -0.05693   -0.03691
 31 Pd   -0.05134   -0.01103   -0.02708
 32 Pd    0.03113   -0.00339    0.03079
 33 Pd    0.02803    0.02325   -0.04773
 34 Pd    0.09695   -0.00308    0.01451
 35 Pd   -0.01439    0.03393    0.11163
 36 Pd   -0.03091    0.00432    0.01323
 37 Pd   -0.13897    0.05008   -0.03098
 38 Au   -0.13978   -0.03184   -0.05127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329074    0.036448   10.189211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088689    2.178203   10.151587    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.652642    4.009497   10.760792    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808327    1.837942   10.874591    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279335    3.666040   11.625978    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459281    1.445540   11.631282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927130    3.317452   12.530465    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132212    1.113518   12.528449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711930    2.934176   13.332514    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906552    0.740624   13.328818    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381030    2.567863   14.153194    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613112    0.341739   14.165362    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059479    2.204874   14.983137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269019   -0.003795   14.995282    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798992    1.841365   15.832080    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578189    4.059066   15.812389    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498372    1.464607   16.631865    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280073    3.671587   16.611786    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233298    1.123989   17.514868    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.008738    3.332262   17.621091    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.955191    0.689365   18.308950    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731940    2.920427   18.294452    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554694    0.375138   19.058572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345991    2.595275   19.045622    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.820548    4.366003    9.975452    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674496    6.594105   10.047273    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393578    6.240328   10.851908    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000511    5.841116   11.650542    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.738695    5.490183   12.532097    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523088    5.125187   13.350693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196034    4.780905   14.158365    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657650    6.577335   15.022290    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850481    4.393904   14.996127    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398389    6.214111   15.796659    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081602    5.847815   16.596608    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813041    5.484744   17.524519    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482239    5.117128   18.244450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086124    4.790722   19.020031    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.896124    6.931316   19.075245    ( 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 04:46:50  -113.142992  -2.00
iter:   2 04:47:30  -113.102720  -2.18  -2.14
iter:   3 04:48:09  -112.697638  -2.79  -2.26
iter:   4 04:48:47  -112.009397  -3.35  -2.26
iter:   5 04:49:25  -111.964937  -4.06  -2.77
iter:   6 04:50:05  -111.955890c -4.02  -2.93
iter:   7 04:50:43  -111.951696c -4.33  -3.04
iter:   8 04:51:22  -111.948415c -4.61  -3.17
iter:   9 04:52:01  -111.947512c -4.98  -3.29
iter:  10 04:52:40  -111.952281c -4.91  -3.41
iter:  11 04:53:19  -111.946657c -5.15  -3.24
iter:  12 04:53:58  -111.946524c -5.75  -3.68
iter:  13 04:54:37  -111.946247c -5.58  -3.76
iter:  14 04:55:16  -111.946177c -5.97  -4.03c
iter:  15 04:55:55  -111.946110c -6.26  -4.18c
iter:  16 04:56:32  -111.946090c -6.60  -4.27c
iter:  17 04:57:12  -111.946148c -6.79  -4.36c
iter:  18 04:57:51  -111.946066c -6.91  -4.40c
iter:  19 04:58:28  -111.946131c -7.17  -4.37c
iter:  20 04:59:07  -111.946155c -7.41c -4.62c

Converged after 20 iterations.

Dipole moment: (-0.940306, -1.893859, 0.200566) |e|*Ang

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

Kinetic:       -196.190625
Potential:      +33.287296
External:        +0.000000
XC:             +54.570328
Entropy (-ST):   -2.064683
Local:           -2.580812
--------------------------
Free energy:   -112.978496
Extrapolated:  -111.946155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44649    1.48968
  0   288     -0.41959    1.38096
  0   289     -0.39967    1.29272
  0   290     -0.36338    1.11952

  1   287     -0.41026    1.34038
  1   288     -0.39122    1.25365
  1   289     -0.36227    1.11407
  1   290     -0.35052    1.05574


Fermi level: -0.33936

No gap

Forces in eV/Ang:
  0 Pd    0.02456   -0.00839   -0.04574
  1 Pd    0.02833   -0.04401    0.01910
  2 Au   -0.07748    0.01420   -0.05831
  3 Pd   -0.04070    0.01130    0.00371
  4 Pd   -0.03551   -0.05328   -0.01449
  5 Pd    0.01465    0.02723    0.01784
  6 Pd    0.03606   -0.04472    0.03249
  7 Pd    0.06155   -0.00566    0.09130
  8 Pd   -0.04900    0.01716   -0.02702
  9 Au   -0.02356    0.02386    0.00974
 10 Au   -0.02240    0.01941   -0.02565
 11 Pd   -0.00721    0.04206   -0.05396
 12 Pd    0.04077    0.00705    0.09012
 13 Pd    0.02365   -0.02794    0.01360
 14 Au   -0.00417   -0.00823    0.02589
 15 Pd    0.02147   -0.02263   -0.01194
 16 Pd    0.04045    0.00160   -0.05354
 17 Pd    0.04786   -0.02182   -0.03201
 18 Au    0.01531    0.00036    0.05041
 19 Au    0.00401    0.01314    0.08230
 20 Pd   -0.03386    0.03223   -0.01021
 21 Pd   -0.02914    0.00039   -0.00044
 22 Pd    0.02016    0.01375   -0.01468
 23 Pd    0.05048   -0.03505    0.01510
 24 Au    0.04102    0.01177    0.01284
 25 Pd    0.01234    0.00818    0.04602
 26 Pd   -0.04016    0.02760   -0.03208
 27 Pd    0.02263    0.01063    0.03464
 28 Au    0.01550   -0.01129   -0.01303
 29 Pd   -0.05783    0.03225   -0.08971
 30 Pd   -0.01291    0.00227   -0.04336
 31 Pd    0.00377   -0.03065   -0.01331
 32 Pd    0.04239    0.00303    0.02006
 33 Pd    0.00204   -0.01428   -0.03312
 34 Pd    0.04469   -0.01781   -0.01416
 35 Pd   -0.02438    0.03091    0.02527
 36 Pd   -0.03876   -0.00817   -0.04658
 37 Pd   -0.05526   -0.00958    0.01775
 38 Au   -0.05551    0.00563    0.00964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338734    0.039463   10.196039    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095448    2.169789   10.162863    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.646104    4.011260   10.737169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805322    1.842635   10.872857    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272240    3.658925   11.613679    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456514    1.449093   11.624463    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929219    3.315028   12.535174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135633    1.113055   12.547210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708251    2.938182   13.325136    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903587    0.743925   13.330254    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377115    2.571411   14.146494    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613769    0.347299   14.157512    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064952    2.205751   14.999111    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273328   -0.006336   14.998932    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796515    1.842143   15.839068    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579074    4.057207   15.810658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506979    1.464926   16.624565    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289064    3.666717   16.603642    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243808    1.127261   17.531010    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015649    3.336524   17.654884    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957560    0.689732   18.313554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732199    2.918789   18.299252    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554368    0.378547   19.054220    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348762    2.593078   19.044212    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.822729    4.363885    9.968177    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678535    6.591555   10.052786    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386955    6.245286   10.841696    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996611    5.838399   11.648135    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739357    5.486313   12.525187    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517586    5.128807   13.335166    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195742    4.781052   14.150711    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656906    6.573400   15.024186    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854256    4.391663   15.003473    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401026    6.211803   15.790135    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091701    5.844498   16.592442    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813639    5.488636   17.539694    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475860    5.115012   18.237299    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065171    4.794115   19.015842    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.876719    6.927928   19.074476    ( 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 05:00:06  -112.240277  -2.51
iter:   2 05:00:44  -112.800220  -2.75  -2.48
iter:   3 05:01:21  -112.491744  -3.02  -2.29
iter:   4 05:01:59  -111.978324  -3.64  -2.35
iter:   5 05:02:37  -111.969409  -4.41  -3.05
iter:   6 05:03:14  -111.966789c -4.80  -3.22
iter:   7 05:03:52  -111.964903c -4.67  -3.32
iter:   8 05:04:32  -111.964557c -5.27  -3.51
iter:   9 05:05:12  -111.964242c -5.38  -3.62
iter:  10 05:05:50  -111.964674c -5.69  -3.72
iter:  11 05:06:28  -111.964224c -5.96  -3.76
iter:  12 05:07:07  -111.964120c -6.29  -3.94
iter:  13 05:07:44  -111.964105c -6.26  -3.99
iter:  14 05:08:24  -111.963999c -6.35  -4.18c
iter:  15 05:09:02  -111.963957c -6.71  -4.35c
iter:  16 05:09:42  -111.963905c -7.05  -4.42c
iter:  17 05:10:21  -111.963977c -7.20  -4.45c
iter:  18 05:11:00  -111.963912c -7.38  -4.38c
iter:  19 05:11:40  -111.963923c -7.46c -4.62c

Converged after 19 iterations.

Dipole moment: (-1.010060, -1.724267, 0.181791) |e|*Ang

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

Kinetic:       -197.391349
Potential:      +34.260542
External:        +0.000000
XC:             +54.766267
Entropy (-ST):   -2.056541
Local:           -2.571113
--------------------------
Free energy:   -112.992194
Extrapolated:  -111.963923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45401    1.49951
  0   288     -0.42407    1.37907
  0   289     -0.40413    1.29065
  0   290     -0.36738    1.11504

  1   287     -0.41390    1.33471
  1   288     -0.39625    1.25418
  1   289     -0.36632    1.10980
  1   290     -0.35471    1.05215


Fermi level: -0.34427

No gap

Forces in eV/Ang:
  0 Pd    0.00132   -0.01061   -0.03099
  1 Pd    0.00405   -0.01367   -0.00430
  2 Au   -0.02641   -0.01899   -0.01273
  3 Pd   -0.01662   -0.01496    0.00270
  4 Pd   -0.01347   -0.02114    0.00799
  5 Pd    0.03591    0.01012    0.02332
  6 Pd   -0.00159   -0.00686    0.02494
  7 Pd    0.02409   -0.00066    0.01649
  8 Pd   -0.02657    0.00131    0.01088
  9 Au    0.00583    0.02084    0.03743
 10 Au    0.01249    0.02507   -0.00859
 11 Pd   -0.01777    0.01872   -0.02797
 12 Pd    0.00582    0.01344    0.04976
 13 Pd    0.01101   -0.01026    0.00439
 14 Au    0.03221   -0.01872    0.00660
 15 Pd    0.02145   -0.02075   -0.02004
 16 Pd    0.00634   -0.00598   -0.02415
 17 Pd    0.02066    0.00911    0.00324
 18 Au   -0.01423   -0.01196    0.00644
 19 Au   -0.03041    0.02777    0.02429
 20 Pd   -0.02462    0.01600   -0.01908
 21 Pd    0.00427    0.00364   -0.01704
 22 Pd   -0.00381   -0.00032   -0.03836
 23 Pd    0.02607   -0.01582    0.00286
 24 Au    0.00012    0.01886    0.02522
 25 Pd   -0.01022    0.03307    0.01116
 26 Pd    0.01048    0.00450   -0.00558
 27 Pd    0.02552    0.01130    0.02423
 28 Au   -0.01609   -0.00057    0.03015
 29 Pd   -0.01829    0.01192   -0.04612
 30 Pd   -0.01687    0.00006   -0.02990
 31 Pd    0.01134   -0.02422   -0.00347
 32 Pd    0.02776    0.00226   -0.00099
 33 Pd    0.00778   -0.00672   -0.02915
 34 Pd   -0.00761   -0.01954   -0.00014
 35 Pd   -0.02551    0.01623   -0.01804
 36 Pd   -0.01701   -0.00759   -0.04785
 37 Pd   -0.00579   -0.01855    0.02318
 38 Au   -0.00650    0.00273    0.03756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340838    0.038889   10.194074    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097233    2.166667   10.164487    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.641447    4.009557   10.731087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803102    1.842044   10.872632    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269192    3.655269   11.612069    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460106    1.451037   11.625717    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929386    3.314320   12.538780    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138822    1.112626   12.552932    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704808    2.939292   13.324783    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903646    0.746657   13.335474    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377845    2.575072   14.144104    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611755    0.350720   14.152756    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066848    2.207420   15.008593    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275366   -0.007353   15.000376    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799321    1.840208   15.841293    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581678    4.054147   15.807802    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509642    1.464208   16.620297    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293354    3.666597   16.602281    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.244369    1.126521   17.534730    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013732    3.340439   17.664368    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.955305    0.691691   18.312173    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732895    2.918855   18.298268    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553707    0.379169   19.048680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352150    2.590853   19.044205    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.823238    4.365760    9.970083    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678023    6.594483   10.055297    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386953    6.246598   10.838940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998952    5.838917   11.650162    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.737889    5.485253   12.526125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514346    5.130753   13.326326    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193578    4.780841   14.145618    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658284    6.570443   15.024353    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857990    4.390772   15.005557    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402554    6.210756   15.785299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092921    5.841686   16.591692    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810603    5.491273   17.540705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472626    5.113725   18.230372    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.060129    4.792806   19.017809    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.871927    6.927401   19.078779    ( 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 05:12:39  -111.978026  -3.27
iter:   2 05:13:19  -112.004074  -4.04  -3.19
iter:   3 05:13:59  -111.988133c -4.35  -2.91
iter:   4 05:14:38  -111.969856c -4.86  -3.04
iter:   5 05:15:16  -111.969558c -5.37  -3.53
iter:   6 05:15:55  -111.969364c -5.47  -3.65
iter:   7 05:16:35  -111.969169c -5.58  -3.79
iter:   8 05:17:14  -111.969031c -5.99  -3.96
iter:   9 05:17:52  -111.969738c -6.13  -4.08c
iter:  10 05:18:31  -111.968893c -6.31  -3.81
iter:  11 05:19:10  -111.968972c -6.49  -4.15c
iter:  12 05:19:49  -111.968955c -6.79  -4.33c
iter:  13 05:20:26  -111.968963c -7.12  -4.46c
iter:  14 05:21:05  -111.968947c -7.05  -4.58c
iter:  15 05:21:45  -111.968899c -7.39  -4.71c
iter:  16 05:22:23  -111.968933c -7.75c -4.57c

Converged after 16 iterations.

Dipole moment: (-0.916888, -1.611180, 0.168697) |e|*Ang

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

Kinetic:       -197.460981
Potential:      +34.314128
External:        +0.000000
XC:             +54.775392
Entropy (-ST):   -2.055411
Local:           -2.569766
--------------------------
Free energy:   -112.996638
Extrapolated:  -111.968933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45565    1.50326
  0   288     -0.42498    1.38022
  0   289     -0.40405    1.28735
  0   290     -0.36822    1.11600

  1   287     -0.41435    1.33387
  1   288     -0.39800    1.25938
  1   289     -0.36695    1.10972
  1   290     -0.35458    1.04827


Fermi level: -0.34491

No gap

Forces in eV/Ang:
  0 Pd   -0.00593    0.00046   -0.00767
  1 Pd   -0.00564    0.00491    0.00067
  2 Au   -0.00132   -0.01311   -0.00285
  3 Pd    0.00349   -0.01304    0.01229
  4 Pd   -0.00049   -0.00058   -0.00747
  5 Pd    0.01448    0.00336    0.00647
  6 Pd   -0.01439   -0.00929    0.01215
  7 Pd    0.01262    0.00399   -0.00513
  8 Pd    0.00003    0.00121   -0.00123
  9 Au   -0.00443    0.00671    0.01122
 10 Au    0.01540    0.00612    0.00185
 11 Pd    0.00886    0.00249   -0.01620
 12 Pd    0.00383    0.00762    0.01847
 13 Pd   -0.00351   -0.00050    0.00409
 14 Au    0.01341   -0.00129    0.01223
 15 Pd    0.01484   -0.00142   -0.01825
 16 Pd    0.01372   -0.00263   -0.01012
 17 Pd   -0.00207    0.00909    0.01209
 18 Au   -0.01925   -0.01162    0.00275
 19 Au   -0.01137    0.00718    0.01181
 20 Pd   -0.00995    0.00531   -0.00820
 21 Pd    0.00521    0.00863   -0.01204
 22 Pd   -0.00449   -0.01188   -0.03102
 23 Pd    0.00464   -0.00557   -0.00597
 24 Au   -0.00953    0.00458    0.02082
 25 Pd    0.00162    0.01399    0.01687
 26 Pd    0.00733   -0.00261   -0.00240
 27 Pd    0.00375    0.00973    0.00709
 28 Au   -0.00291    0.00781    0.02525
 29 Pd   -0.00691   -0.00056   -0.02482
 30 Pd    0.00102    0.01094   -0.01077
 31 Pd    0.00749   -0.01436    0.00353
 32 Pd    0.00036   -0.00169    0.00398
 33 Pd    0.00336   -0.01353   -0.02506
 34 Pd   -0.01182   -0.00466    0.00482
 35 Pd   -0.01188    0.00021   -0.01477
 36 Pd   -0.00099   -0.00206   -0.03498
 37 Pd   -0.00755   -0.00083    0.01942
 38 Au   -0.00317   -0.00384    0.02502

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.944    15.944   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.076    79.076   1.4% ||
Hamiltonian:                                14.999     0.065   0.0% |
 Atomic:                                     4.627     3.766   0.1% |
  XC Correction:                             0.861     0.861   0.0% |
 Calculate atomic Hamiltonians:              6.255     6.255   0.1% |
 Communicate:                                0.114     0.114   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 3.895     3.895   0.1% |
LCAO initialization:                        53.921     0.393   0.0% |
 LCAO eigensolver:                           4.292     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.218     0.218   0.0% |
  Orbital Layouts:                           0.254     0.254   0.0% |
  Potential matrix:                          3.729     3.729   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              48.090    48.090   0.9% |
 Set positions (LCAO WFS):                   1.146     0.256   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.575     0.575   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.647     0.647   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5286.890   235.568   4.3% |-|
 Davidson:                                4353.905   848.282  15.5% |-----|
  Apply H:                                 436.033   426.196   7.8% |--|
   HMM T:                                    9.837     9.837   0.2% |
  Subspace diag:                           738.308     0.039   0.0% |
   calc_h_matrix:                          540.601   112.318   2.0% ||
    Apply H:                               428.284   418.283   7.6% |--|
     HMM T:                                 10.001    10.001   0.2% |
   diagonalize:                             13.888    13.888   0.3% |
   rotate_psi:                             183.780   183.780   3.4% ||
  calc. matrices:                         1531.123   676.933  12.3% |----|
   Apply H:                                854.189   835.106  15.2% |-----|
    HMM T:                                  19.083    19.083   0.3% |
  diagonalize:                             414.740   414.740   7.6% |--|
  rotate_psi:                              385.419   385.419   7.0% |--|
 Density:                                  415.185     0.008   0.0% |
  Atomic density matrices:                   1.354     1.354   0.0% |
  Mix:                                     173.884   173.884   3.2% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          239.821   239.813   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              266.092     1.527   0.0% |
  Atomic:                                   37.982    18.519   0.3% |
   XC Correction:                           19.463    19.463   0.4% |
  Calculate atomic Hamiltonians:           137.530   137.530   2.5% ||
  Communicate:                               3.014     3.014   0.1% |
  Poisson:                                   0.923     0.923   0.0% |
  XC 3D grid:                               85.117    85.117   1.6% ||
 Orthonormalize:                            16.139     0.003   0.0% |
  calc_s_matrix:                             2.395     2.395   0.0% |
  inverse-cholesky:                          0.270     0.270   0.0% |
  projections:                               9.182     9.182   0.2% |
  rotate_psi_s:                              4.290     4.290   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.666    30.666   0.6% |
-------------------------------------------------------------------
Total:                                              5482.178 100.0%

Memory usage: 920.49 MiB
Date: Mon Mar 27 05:22:37 2023
