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

User:   lacmarco@node248.cluster
Date:   Sun Mar 26 04:17:30 2023
Arch:   x86_64
Pid:    69516
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: -8249978.888572

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: 172.29 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279646    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074478    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587398    4.030053   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831842   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279646    3.663685   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484814    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971893    3.297316   12.526688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177062    1.099105   12.526688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689982    2.930948   13.345913    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382230    2.564579   14.165138    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587398    0.366368   14.165138    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074478    2.198211   14.984363    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279646    0.000000   14.984363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831842   15.803588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587398    4.030053   15.803588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484814    1.465474   16.622813    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279646    3.663685   16.622813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177062    1.099105   17.442038    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971893    3.297316   17.442038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689982    2.930948   18.261262    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587398    0.366368   19.080487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382230    2.564579   19.080487    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869309    4.396422   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664141    6.594633   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382230    6.228264   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074478    5.861896   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766725    5.495527   12.526688    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484814    5.129159   13.345913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177062    4.762790   14.165138    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664141    6.594633   14.984363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869309    4.396422   14.984363    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382230    6.228264   15.803588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074478    5.861896   16.622813    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766725    5.495527   17.442038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484814    5.129159   18.261262    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177062    4.762790   19.080487    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 04:19:10  -141.139899
iter:   2 04:19:47  -134.098546  -1.30  -1.20
iter:   3 04:20:24  -141.233393  -1.49  -1.25
iter:   4 04:21:01  -127.685422  -1.42  -1.23
iter:   5 04:21:38  -120.256417  -0.68  -1.32
iter:   6 04:22:16  -115.085952  -1.52  -1.63
iter:   7 04:22:53  -111.960506  -2.02  -1.77
iter:   8 04:23:30  -110.283885  -1.95  -1.82
iter:   9 04:24:07  -110.283371  -2.35  -1.95
iter:  10 04:24:44  -109.199242  -2.39  -1.99
iter:  11 04:25:21  -109.138472  -3.18  -2.16
iter:  12 04:25:58  -108.881174  -2.87  -2.17
iter:  13 04:26:35  -108.828983  -3.00  -2.31
iter:  14 04:27:12  -108.999355c -2.97  -2.36
iter:  15 04:27:49  -108.756587c -3.53  -2.33
iter:  16 04:28:25  -108.738922c -3.76  -2.50
iter:  17 04:29:02  -108.724008c -3.44  -2.58
iter:  18 04:29:39  -108.731643c -3.99  -2.72
iter:  19 04:30:16  -108.713976c -4.42  -2.74
iter:  20 04:30:52  -108.699725c -4.04  -2.93
iter:  21 04:31:29  -108.705013c -5.10  -3.42
iter:  22 04:32:06  -108.698769c -5.06  -3.25
iter:  23 04:32:43  -108.699070c -5.47  -3.55
iter:  24 04:33:19  -108.699272c -5.82  -3.65
iter:  25 04:33:56  -108.700203c -6.32  -3.68
iter:  26 04:34:32  -108.699967c -6.20  -3.66
iter:  27 04:35:09  -108.700061c -6.48  -3.85
iter:  28 04:35:46  -108.700125c -6.84  -3.95
iter:  29 04:36:23  -108.699660c -6.60  -4.09c
iter:  30 04:37:00  -108.699911c -7.26  -4.11c
iter:  31 04:37:37  -108.699794c -7.45c -4.47c

Converged after 31 iterations.

Dipole moment: (-0.655884, -0.386724, -0.047224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -176.837420
Potential:      +17.143171
External:        +0.000000
XC:             +54.752385
Entropy (-ST):   -2.085590
Local:           -2.715135
--------------------------
Free energy:   -109.742589
Extrapolated:  -108.699794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51610    1.40708
  0   283     -0.48364    1.26342
  0   284     -0.47739    1.23412
  0   285     -0.44457    1.07431

  1   282     -0.50718    1.36921
  1   283     -0.48281    1.25956
  1   284     -0.45099    1.10616
  1   285     -0.41088    0.90626


Fermi level: -0.42968

No gap

Forces in eV/Ang:
  0 Pd    0.25377    0.09377    0.64029
  1 Pd    0.10896   -0.01509    0.45008
  2 Pd   -0.06967   -0.03616   -0.02518
  3 Pd    0.01574    0.16953   -0.05090
  4 Pd    0.06076   -0.13203   -0.31746
  5 Pd    0.04275    0.04161   -0.35739
  6 Pd   -0.12900    0.18642   -0.07483
  7 Pd   -0.21917    0.03074   -0.15472
  8 Pd   -0.02035    0.15288   -0.04581
  9 Au   -0.28258    0.24118   -0.14502
 10 Pd    0.19793   -0.01229    0.11302
 11 Au    0.46152    0.22527   -0.14025
 12 Pd   -0.19918   -0.01628   -0.17521
 13 Pd    0.13807   -0.03660    0.05294
 14 Pd   -0.06946    0.27456    0.07295
 15 Pd   -0.04017   -0.27180   -0.01756
 16 Pd    0.29990    0.26332    0.00996
 17 Pd   -0.07920   -0.32205   -0.09555
 18 Pd   -0.08216    0.00413    0.10625
 19 Au    0.04754   -0.22764    0.53990
 20 Pd   -0.14189    0.01126    0.02282
 21 Pd    0.16498   -0.07491   -0.00628
 22 Au    0.13846    0.37259    0.42287
 23 Pd   -0.09267    0.01186   -0.33262
 24 Pd   -0.00972   -0.01980    0.30994
 25 Pd   -0.10818   -0.05230   -0.02802
 26 Pd    0.06213   -0.04711   -0.33607
 27 Pd    0.01667   -0.15100   -0.34777
 28 Pd   -0.30889   -0.12662   -0.03811
 29 Au   -0.11291   -0.52296   -0.17343
 30 Pd    0.34960   -0.26944   -0.09224
 31 Pd   -0.33477    0.10140    0.02108
 32 Pd   -0.05318    0.03800   -0.40071
 33 Au   -0.07300   -0.09617    0.16465
 34 Pd    0.30484    0.20523    0.01238
 35 Au    0.11458    0.22669    0.43004
 36 Pd   -0.15852   -0.13821    0.08602
 37 Au   -0.19022   -0.07039    0.01906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305023    0.009377   10.133043    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085373    2.196701   10.114022    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580431    4.026438   10.885721    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794140    1.848796   10.883148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285722    3.650482   11.675717    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489090    1.469635   11.671725    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958994    3.315959   12.519205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155145    1.102180   12.511216    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687947    2.946236   13.341333    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866892    0.756855   13.331412    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402023    2.563351   14.176440    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633550    0.388896   14.151113    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054560    2.196583   14.966842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293453   -0.003660   14.989657    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785620    1.859298   15.810883    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583381    4.002873   15.801832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514804    1.491806   16.623809    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271726    3.631480   16.613257    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168845    1.099519   17.452663    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976648    3.274553   17.496027    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880961    0.733863   18.263545    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706480    2.923457   18.260634    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.601244    0.403627   19.122775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372963    2.565765   19.047226    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868337    4.394442   10.100008    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653323    6.589403   10.066212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388443    6.223553   10.854632    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.076145    5.846796   11.672687    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735836    5.482865   12.522878    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473523    5.076863   13.328571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.212021    4.735847   14.155914    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.630664    6.604773   14.986471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863992    4.400222   14.944292    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374930    6.218647   15.820053    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104961    5.882419   16.624051    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778183    5.518197   17.485042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468962    5.115338   18.269865    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.158039    4.755752   19.082393    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 04:38:37  -122.797689  -1.32
iter:   2 04:39:16  -179.351015  -0.78  -1.63
iter:   3 04:39:56  -116.397390  -1.48  -1.29
iter:   4 04:40:35  -110.280127  -1.98  -1.87
iter:   5 04:41:14  -109.554941  -2.71  -2.24
iter:   6 04:41:54  -109.405127  -2.70  -2.35
iter:   7 04:42:33  -109.133256  -3.26  -2.31
iter:   8 04:43:13  -109.032458  -3.38  -2.51
iter:   9 04:43:52  -108.997644c -3.84  -2.68
iter:  10 04:44:32  -108.986541c -3.80  -2.83
iter:  11 04:45:12  -108.982845c -4.45  -2.98
iter:  12 04:45:51  -108.982391c -4.61  -3.08
iter:  13 04:46:31  -108.983461c -4.49  -3.11
iter:  14 04:47:10  -108.981281c -5.09  -3.29
iter:  15 04:47:49  -108.981192c -5.12  -3.24
iter:  16 04:48:28  -108.979496c -5.27  -3.48
iter:  17 04:49:07  -108.979298c -5.10  -3.63
iter:  18 04:49:47  -108.979513c -5.65  -3.74
iter:  19 04:50:26  -108.978937c -6.23  -3.77
iter:  20 04:51:05  -108.979448c -6.22  -3.87
iter:  21 04:51:44  -108.978675c -5.99  -3.87
iter:  22 04:52:23  -108.978883c -6.71  -4.07c
iter:  23 04:53:02  -108.978767c -6.90  -4.16c
iter:  24 04:53:42  -108.978775c -6.55  -4.21c
iter:  25 04:54:21  -108.978957c -7.01  -4.39c
iter:  26 04:54:59  -108.978814c -7.27  -4.47c
iter:  27 04:55:38  -108.978935c -7.18  -4.50c
iter:  28 04:56:17  -108.978820c -7.28  -4.58c
iter:  29 04:56:56  -108.978901c -7.72c -4.72c

Converged after 29 iterations.

Dipole moment: (0.440457, -0.590336, -0.024083) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.707093
Potential:      +24.929229
External:        +0.000000
XC:             +55.556458
Entropy (-ST):   -2.076916
Local:           -2.719036
--------------------------
Free energy:   -110.017359
Extrapolated:  -108.978901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52034    1.38131
  0   283     -0.49556    1.27080
  0   284     -0.48443    1.21848
  0   285     -0.45367    1.06815

  1   282     -0.51314    1.35014
  1   283     -0.49108    1.24991
  1   284     -0.46308    1.11478
  1   285     -0.42504    0.92524


Fermi level: -0.44002

No gap

Forces in eV/Ang:
  0 Pd    0.15402    0.04402    0.27226
  1 Pd    0.11040    0.00118    0.19791
  2 Pd   -0.01796    0.00113   -0.13277
  3 Pd    0.05109    0.04450   -0.02803
  4 Pd   -0.04099   -0.01402   -0.24862
  5 Pd   -0.06664    0.07138   -0.23544
  6 Pd   -0.07713    0.01122   -0.02364
  7 Pd   -0.13988    0.01291    0.08775
  8 Pd   -0.06249   -0.10851   -0.04952
  9 Au    0.08555   -0.10524    0.01572
 10 Pd    0.10953   -0.00155   -0.08636
 11 Au   -0.08270   -0.11448   -0.04706
 12 Pd   -0.00803    0.00536    0.01058
 13 Pd    0.02132   -0.02417   -0.04635
 14 Pd   -0.04595   -0.02042   -0.04678
 15 Pd   -0.09904    0.02014   -0.00594
 16 Pd   -0.01436   -0.12337   -0.02376
 17 Pd    0.15224    0.05917   -0.05963
 18 Pd    0.03174    0.01215    0.11661
 19 Au    0.02412    0.06671    0.22735
 20 Pd    0.03777   -0.04816    0.05552
 21 Pd    0.01541   -0.01460    0.01600
 22 Au    0.02690    0.05482    0.18214
 23 Pd   -0.00743    0.03442   -0.09841
 24 Pd    0.01600   -0.05526    0.06624
 25 Pd    0.04587   -0.07636    0.00619
 26 Pd   -0.02596    0.02274   -0.07908
 27 Pd   -0.17537   -0.07769   -0.15396
 28 Pd   -0.04296    0.08587   -0.03264
 29 Au    0.13262    0.19808   -0.05306
 30 Pd   -0.02367    0.06716   -0.05127
 31 Pd    0.00396   -0.01618   -0.03988
 32 Pd   -0.00539   -0.02722    0.10581
 33 Au    0.05886    0.01991   -0.07331
 34 Pd    0.07013   -0.01715    0.07616
 35 Au   -0.01131   -0.03568    0.20237
 36 Pd   -0.01982    0.01859    0.04060
 37 Au   -0.18254    0.02300   -0.10601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328383    0.016522   10.178565    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100508    2.196504   10.146774    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576823    4.025771   10.869854    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800379    1.857667   10.878794    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282335    3.645953   11.640044    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482348    1.478784   11.636689    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947253    3.321365   12.514828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134179    1.104347   12.517922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680292    2.937095   13.334612    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.870525    0.750040   13.330026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.419021    2.562900   14.168974    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.634194    0.380663   14.142592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049239    2.196843   14.964197    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298958   -0.007255   14.985479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778789    1.863000   15.807097    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571073    3.999200   15.800760    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519763    1.483388   16.621288    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287536    3.631199   16.604273    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170693    1.101012   17.468454    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980479    3.277224   17.534155    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882187    0.728557   18.270451    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711897    2.920121   18.262341    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.607400    0.418168   19.153108    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370063    2.569996   19.028540    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869967    4.387632   10.114484    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656227    6.579443   10.066308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386819    6.225136   10.838100    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056289    5.834506   11.647261    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724068    5.489975   12.518273    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486326    5.088169   13.318626    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217004    4.737648   14.147967    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.623737    6.605145   14.982336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862197    4.397920   14.947655    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.380107    6.218822   15.815231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119773    5.884968   16.633107    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.779406    5.519082   17.517865    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463180    5.114433   18.276444    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.132793    4.756851   19.070588    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 04:57:54  -112.717441  -1.93
iter:   2 04:58:33  -137.571327  -1.34  -1.92
iter:   3 04:59:12  -111.964430  -1.97  -1.53
iter:   4 04:59:51  -109.310442  -2.47  -2.09
iter:   5 05:00:29  -109.133591  -3.26  -2.60
iter:   6 05:01:09  -109.087987c -3.45  -2.76
iter:   7 05:01:48  -109.095921c -4.22  -2.95
iter:   8 05:02:27  -109.075169c -4.58  -2.87
iter:   9 05:03:06  -109.070447c -4.41  -3.05
iter:  10 05:03:46  -109.066844c -4.71  -3.21
iter:  11 05:04:25  -109.066223c -5.34  -3.34
iter:  12 05:05:05  -109.066860c -4.85  -3.40
iter:  13 05:05:44  -109.066768c -5.20  -3.59
iter:  14 05:06:23  -109.065427c -5.60  -3.27
iter:  15 05:07:02  -109.064545c -5.49  -3.70
iter:  16 05:07:40  -109.064408c -5.97  -3.90
iter:  17 05:08:20  -109.064606c -6.41  -4.06c
iter:  18 05:08:59  -109.064781c -6.58  -4.20c
iter:  19 05:09:37  -109.064864c -6.62  -4.36c
iter:  20 05:10:17  -109.064800c -7.09  -4.54c
iter:  21 05:10:56  -109.064903c -7.38  -4.65c
iter:  22 05:11:34  -109.064770c -7.43c -4.66c

Converged after 22 iterations.

Dipole moment: (0.570420, -0.837937, 0.003564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.922015
Potential:      +26.688984
External:        +0.000000
XC:             +55.902708
Entropy (-ST):   -2.062583
Local:           -2.703155
--------------------------
Free energy:   -110.096062
Extrapolated:  -109.064770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52560    1.36600
  0   283     -0.50598    1.27817
  0   284     -0.49335    1.21894
  0   285     -0.45958    1.05363

  1   282     -0.52059    1.34412
  1   283     -0.50064    1.25336
  1   284     -0.47025    1.10662
  1   285     -0.43584    0.93507


Fermi level: -0.44884

No gap

Forces in eV/Ang:
  0 Pd    0.09348    0.00953    0.03503
  1 Pd    0.08793   -0.04044    0.05406
  2 Pd    0.00968    0.03975   -0.04578
  3 Pd    0.02746   -0.02652   -0.00257
  4 Pd   -0.09803    0.02272   -0.14419
  5 Pd   -0.08359    0.04057   -0.08645
  6 Pd   -0.00758   -0.03877    0.10576
  7 Pd   -0.00220    0.01058    0.17256
  8 Pd    0.04162    0.01985   -0.03511
  9 Au   -0.00997   -0.03026   -0.03404
 10 Pd   -0.08910    0.04187   -0.09579
 11 Au    0.00682    0.01383   -0.07785
 12 Pd    0.07957   -0.00239    0.06131
 13 Pd   -0.04945   -0.02082   -0.01268
 14 Pd   -0.04881   -0.05365    0.01291
 15 Pd    0.00822    0.04763   -0.03771
 16 Pd   -0.03722   -0.08900   -0.05219
 17 Pd    0.06077    0.06911   -0.07325
 18 Pd    0.07415   -0.00147    0.05338
 19 Au    0.03542    0.02666    0.10591
 20 Pd    0.07454   -0.04663    0.01484
 21 Pd   -0.01396   -0.02830   -0.00499
 22 Au   -0.01539   -0.02660    0.04356
 23 Pd    0.00369    0.01859   -0.04174
 24 Pd    0.02436   -0.03150   -0.01317
 25 Pd    0.08597   -0.02967    0.04031
 26 Pd   -0.03398    0.03188   -0.08273
 27 Pd   -0.16580   -0.04240   -0.03263
 28 Pd    0.02202    0.02583    0.01100
 29 Au    0.00256   -0.00143   -0.04785
 30 Pd   -0.03164    0.07271   -0.03915
 31 Pd    0.03661   -0.04603    0.05051
 32 Pd   -0.00509   -0.02364    0.12734
 33 Au    0.03884    0.02031    0.04652
 34 Pd    0.00801   -0.01943    0.05013
 35 Au   -0.01611   -0.02362    0.08865
 36 Pd    0.00065    0.05376   -0.04212
 37 Au   -0.11402    0.06004   -0.04783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355994    0.022273   10.211835    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121868    2.190094   10.174960    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575844    4.031064   10.855601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807491    1.859641   10.875857    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266712    3.645779   11.598522    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467215    1.489488   11.603722    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939339    3.320159   12.528029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121903    1.107287   12.545163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682983    2.937960   13.325756    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.867132    0.745413   13.322462    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415428    2.568905   14.152536    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.641198    0.381907   14.125292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056518    2.196394   14.970179    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295579   -0.012451   14.982364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767513    1.859871   15.808287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566400    4.001461   15.794347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519994    1.469412   16.612379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302754    3.637598   16.588017    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181750    1.101497   17.484826    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988129    3.279645   17.573687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892295    0.719279   18.276029    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714198    2.913433   18.262258    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.609483    0.425130   19.178300    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368203    2.574829   19.009870    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874263    4.379606   10.122684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669223    6.569904   10.072123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381712    6.230093   10.814115    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022576    5.820792   11.626816    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.718418    5.495470   12.517443    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490968    5.086495   13.304845    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.218704    4.746160   14.137385    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622116    6.599571   14.988440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859977    4.393785   14.963531    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.387386    6.220796   15.822194    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131273    5.885670   16.644861    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778911    5.518679   17.551088    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458776    5.120491   18.274011    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.102015    4.765583   19.058360    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:12:33  -111.239553  -1.94
iter:   2 05:13:12  -126.626772  -1.62  -2.04
iter:   3 05:13:51  -110.448333  -2.12  -1.64
iter:   4 05:14:31  -109.173591  -2.71  -2.23
iter:   5 05:15:10  -109.155211  -3.44  -2.80
iter:   6 05:15:49  -109.137751c -4.01  -2.82
iter:   7 05:16:28  -109.129001c -4.51  -2.96
iter:   8 05:17:07  -109.121468c -4.21  -3.04
iter:   9 05:17:46  -109.121147c -4.78  -3.24
iter:  10 05:18:25  -109.117942c -4.94  -3.33
iter:  11 05:19:04  -109.118459c -5.23  -3.42
iter:  12 05:19:43  -109.117629c -5.40  -3.58
iter:  13 05:20:22  -109.118511c -5.49  -3.62
iter:  14 05:21:00  -109.117573c -6.00  -3.83
iter:  15 05:21:39  -109.117887c -5.87  -3.86
iter:  16 05:22:17  -109.117821c -6.20  -4.01c
iter:  17 05:22:57  -109.117243c -6.38  -4.07c
iter:  18 05:23:37  -109.117530c -6.86  -4.15c
iter:  19 05:24:16  -109.117362c -6.93  -4.28c
iter:  20 05:24:56  -109.117482c -7.15  -4.37c
iter:  21 05:25:35  -109.117428c -7.08  -4.52c
iter:  22 05:26:16  -109.117518c -7.47c -4.54c

Converged after 22 iterations.

Dipole moment: (0.223895, -0.976701, 0.020899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.791558
Potential:      +28.174338
External:        +0.000000
XC:             +56.216372
Entropy (-ST):   -2.045192
Local:           -2.694075
--------------------------
Free energy:   -110.140114
Extrapolated:  -109.117518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53377    1.35212
  0   283     -0.51983    1.28962
  0   284     -0.50452    1.21803
  0   285     -0.46580    1.02797

  1   282     -0.53223    1.34536
  1   283     -0.51224    1.25446
  1   284     -0.47932    1.09531
  1   285     -0.44786    0.93836


Fermi level: -0.46020

No gap

Forces in eV/Ang:
  0 Pd    0.03934   -0.00608   -0.06195
  1 Pd    0.03107   -0.05883   -0.01159
  2 Pd   -0.00185    0.03008   -0.03827
  3 Pd    0.00283   -0.02842   -0.00211
  4 Pd   -0.04155   -0.01856   -0.05165
  5 Pd    0.01136   -0.02121   -0.01272
  6 Pd    0.02906    0.00832    0.09716
  7 Pd    0.00617    0.00804    0.08675
  8 Pd   -0.01465    0.03400    0.01206
  9 Au    0.03346   -0.00019    0.03398
 10 Pd   -0.06431    0.04720   -0.02546
 11 Au   -0.07860    0.04125   -0.04154
 12 Pd    0.01271   -0.00353    0.09874
 13 Pd   -0.02532    0.00151    0.04454
 14 Pd    0.01762   -0.05553   -0.00204
 15 Pd    0.04299    0.01778   -0.00391
 16 Pd   -0.00673    0.00709   -0.03629
 17 Pd   -0.00524   -0.01812   -0.05739
 18 Pd    0.04901    0.00847   -0.01447
 19 Au   -0.01465    0.00192    0.03407
 20 Pd    0.04013   -0.00749    0.01461
 21 Pd    0.01299   -0.01767   -0.02545
 22 Au   -0.00669   -0.00389   -0.03227
 23 Pd   -0.00300   -0.00830   -0.03055
 24 Pd   -0.00085    0.00519   -0.01376
 25 Pd    0.04297    0.00359    0.01107
 26 Pd   -0.02330    0.02620   -0.05304
 27 Pd   -0.01557   -0.02733   -0.00270
 28 Pd   -0.01656   -0.03109    0.04822
 29 Au   -0.00495    0.05600   -0.00150
 30 Pd   -0.06081    0.02417   -0.00892
 31 Pd    0.03389   -0.05546    0.04696
 32 Pd    0.00519    0.00149    0.09306
 33 Au    0.03238    0.01332   -0.03905
 34 Pd   -0.00934   -0.00605    0.01906
 35 Au   -0.01635   -0.01029    0.00651
 36 Pd   -0.03136    0.00930   -0.05409
 37 Au   -0.00123    0.03772    0.02276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370513    0.023806   10.217948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132643    2.180990   10.184549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574813    4.035981   10.845623    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810191    1.857812   10.874314    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257594    3.642518   11.577755    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464626    1.490279   11.589886    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939691    3.322015   12.542889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.117072    1.109304   12.562880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680800    2.941906   13.324460    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.870401    0.744177   13.324636    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408678    2.576277   14.144987    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633824    0.387152   14.114736    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058726    2.195827   14.983561    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292494   -0.013916   14.987080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766318    1.853072   15.808050    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569436    4.003198   15.792233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520457    1.466884   16.605427    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307069    3.635885   16.575708    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190579    1.102877   17.488660    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988505    3.280180   17.592549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899548    0.715657   18.279996    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717397    2.909090   18.259127    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.610110    0.428718   19.184209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366849    2.575346   18.998830    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875280    4.377662   10.125117    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677763    6.566984   10.074807    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377522    6.234655   10.799202    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010799    5.812438   11.618189    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.712947    5.493175   12.522880    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492520    5.093328   13.300016    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.212638    4.750746   14.132741    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.624542    6.591439   14.995475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859818    4.392882   14.978527    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.393605    6.222747   15.818589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135046    5.885830   16.651008    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777103    5.517911   17.564111    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452705    5.122623   18.267415    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.091649    4.772374   19.057278    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:27:15  -109.283057  -2.52
iter:   2 05:27:55  -110.019074  -2.89  -2.60
iter:   3 05:28:34  -109.269395  -3.17  -2.26
iter:   4 05:29:14  -109.139569  -3.96  -2.60
iter:   5 05:29:53  -109.138134c -4.52  -3.22
iter:   6 05:30:33  -109.138090c -4.73  -3.27
iter:   7 05:31:13  -109.135511c -4.77  -3.38
iter:   8 05:31:53  -109.135483c -5.24  -3.54
iter:   9 05:32:33  -109.135160c -5.48  -3.67
iter:  10 05:33:13  -109.135861c -5.53  -3.80
iter:  11 05:33:53  -109.134818c -6.04  -3.90
iter:  12 05:34:33  -109.135341c -6.10  -3.94
iter:  13 05:35:14  -109.135267c -6.36  -4.11c
iter:  14 05:35:54  -109.134948c -6.48  -4.23c
iter:  15 05:36:34  -109.134998c -6.81  -4.33c
iter:  16 05:37:14  -109.134973c -7.06  -4.42c
iter:  17 05:37:54  -109.135138c -7.17  -4.46c
iter:  18 05:38:34  -109.134949c -7.38  -4.58c
iter:  19 05:39:15  -109.135098c -7.55c -4.54c

Converged after 19 iterations.

Dipole moment: (-0.055897, -0.981975, 0.024137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.757271
Potential:      +28.954104
External:        +0.000000
XC:             +56.375359
Entropy (-ST):   -2.036285
Local:           -2.689148
--------------------------
Free energy:   -110.153241
Extrapolated:  -109.135098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53811    1.34795
  0   283     -0.52576    1.29258
  0   284     -0.50915    1.21491
  0   285     -0.46747    1.00995

  1   282     -0.53850    1.34967
  1   283     -0.51787    1.25609
  1   284     -0.48295    1.08712
  1   285     -0.45155    0.93046


Fermi level: -0.46548

No gap

Forces in eV/Ang:
  0 Pd    0.01110   -0.00708   -0.04414
  1 Pd    0.00481   -0.02780    0.00880
  2 Pd   -0.00376    0.00196    0.00314
  3 Pd    0.00064    0.00021    0.01076
  4 Pd    0.00063   -0.01889   -0.00083
  5 Pd    0.03392   -0.02862    0.01720
  6 Pd   -0.00311   -0.01028    0.03391
  7 Pd    0.02646   -0.00626    0.00846
  8 Pd   -0.00262    0.04803    0.00043
  9 Au   -0.03782    0.01511    0.02147
 10 Pd   -0.03149    0.01227   -0.02125
 11 Au    0.00410    0.02940   -0.04038
 12 Pd    0.00264   -0.01481    0.04068
 13 Pd   -0.03465    0.00417    0.02818
 14 Pd    0.01706   -0.00338    0.01936
 15 Pd    0.02595    0.00018    0.00142
 16 Pd    0.00853    0.01621   -0.02396
 17 Pd   -0.01962    0.00256    0.02021
 18 Pd    0.01384   -0.00735   -0.01477
 19 Au   -0.01130   -0.00611    0.01169
 20 Pd    0.01341    0.00862    0.00564
 21 Pd   -0.00370   -0.00082   -0.02840
 22 Au   -0.00347   -0.01423   -0.05169
 23 Pd    0.01765    0.00354   -0.02022
 24 Pd   -0.00961    0.00155    0.00476
 25 Pd   -0.00108    0.01685    0.02533
 26 Pd    0.00892   -0.00340   -0.02524
 27 Pd    0.02211    0.00676    0.01484
 28 Pd   -0.00543   -0.00547    0.03169
 29 Au   -0.02482    0.01515   -0.03841
 30 Pd   -0.01767    0.00301   -0.00925
 31 Pd    0.01083   -0.02596    0.02136
 32 Pd   -0.01415   -0.00320    0.06020
 33 Au    0.03084    0.00245   -0.01571
 34 Pd   -0.02739    0.00361    0.00947
 35 Au   -0.01972   -0.00153   -0.01085
 36 Pd    0.01355   -0.01085   -0.04017
 37 Au    0.00648    0.01206    0.01748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376158    0.023478   10.215072    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136391    2.175285   10.188943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574005    4.037401   10.842950    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811194    1.857620   10.875197    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255286    3.639278   11.571450    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467996    1.487173   11.587618    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938963    3.321131   12.550630    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118622    1.109033   12.568665    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679613    2.948376   13.323936    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866831    0.745178   13.328031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403598    2.579579   14.139950    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632058    0.391467   14.106817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059599    2.193816   14.992041    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287380   -0.013851   14.991536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767987    1.850861   15.810214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572941    4.003814   15.791887    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521505    1.467606   16.600568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306436    3.636246   16.575122    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194636    1.102316   17.488294    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987266    3.279955   17.599630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903231    0.715640   18.281959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717708    2.907903   18.254823    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.609923    0.427932   19.179853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368793    2.576119   18.993164    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874374    4.377095   10.126597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679916    6.568052   10.078752    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377529    6.235426   10.792087    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009879    5.810954   11.617300    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.710808    5.492457   12.528062    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490457    5.098124   13.293666    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208721    4.752662   14.130189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.626615    6.586069   14.999649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857936    4.392090   14.990513    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.399393    6.223657   15.815276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132715    5.886183   16.654100    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774041    5.517272   17.566803    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452967    5.121868   18.260896    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.089060    4.775672   19.058666    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974159    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961001   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968726   140     0.2126

  Lengths:   8.974159   7.508320  29.968726
  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 05:40:14  -109.317404  -3.08
iter:   2 05:40:54  -112.798713  -2.53  -2.53
iter:   3 05:41:35  -109.238183  -2.99  -1.94
iter:   4 05:42:16  -109.147776  -3.81  -2.80
iter:   5 05:42:56  -109.142266c -4.52  -3.38
iter:   6 05:43:36  -109.142930c -5.32  -3.50
iter:   7 05:44:15  -109.141631c -5.20  -3.61
iter:   8 05:44:55  -109.141200c -5.80  -3.87
iter:   9 05:45:35  -109.141859c -6.08  -3.89
iter:  10 05:46:14  -109.141611c -6.09  -4.00c
iter:  11 05:46:54  -109.141443c -6.54  -4.15c
iter:  12 05:47:33  -109.141576c -6.54  -4.25c
iter:  13 05:48:12  -109.141307c -6.75  -4.29c
iter:  14 05:48:52  -109.141393c -7.19  -4.61c
iter:  15 05:49:31  -109.141246c -7.40c -4.61c

Converged after 15 iterations.

Dipole moment: (-0.234976, -0.955465, 0.023159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.585889
Potential:      +28.788456
External:        +0.000000
XC:             +56.358201
Entropy (-ST):   -2.034251
Local:           -2.684888
--------------------------
Free energy:   -110.158372
Extrapolated:  -109.141246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53898    1.34853
  0   283     -0.52605    1.29051
  0   284     -0.50957    1.21342
  0   285     -0.46719    1.00485

  1   282     -0.53972    1.35181
  1   283     -0.51854    1.25576
  1   284     -0.48298    1.08357
  1   285     -0.45062    0.92212


Fermi level: -0.46622

No gap

Forces in eV/Ang:
  0 Pd    0.00046   -0.00937   -0.01702
  1 Pd   -0.00077   -0.00374    0.00508
  2 Pd   -0.00438   -0.01275   -0.00015
  3 Pd    0.01074    0.00439    0.02067
  4 Pd    0.01387   -0.00616    0.00607
  5 Pd    0.01979   -0.01039   -0.00024
  6 Pd   -0.00713    0.00332    0.01216
  7 Pd    0.00086   -0.01183   -0.00398
  8 Pd   -0.01243    0.01711    0.00527
  9 Au   -0.01138    0.02317    0.01473
 10 Pd    0.00898    0.01457   -0.00601
 11 Au   -0.00052    0.01461   -0.02006
 12 Pd   -0.01852   -0.00372    0.01880
 13 Pd   -0.00581   -0.00183    0.01330
 14 Pd    0.00936    0.00533    0.00932
 15 Pd    0.01051    0.00749   -0.01035
 16 Pd    0.01016    0.01461   -0.01256
 17 Pd   -0.00459    0.00072    0.00774
 18 Pd   -0.00599   -0.01522   -0.00359
 19 Au   -0.01108   -0.00651    0.00556
 20 Pd   -0.00136   -0.00974   -0.00602
 21 Pd    0.00648    0.00459   -0.01397
 22 Au    0.00544    0.00736   -0.04530
 23 Pd    0.00453   -0.01067   -0.01020
 24 Pd   -0.00671   -0.00191    0.01635
 25 Pd   -0.00413    0.00073    0.02047
 26 Pd    0.01176   -0.00694   -0.01559
 27 Pd    0.02761    0.00502    0.00397
 28 Pd   -0.02195   -0.00303    0.02439
 29 Au   -0.00139    0.00387   -0.02011
 30 Pd   -0.00487   -0.01287   -0.00116
 31 Pd    0.00114   -0.00929    0.01945
 32 Pd   -0.01914   -0.00303    0.02394
 33 Au    0.00159    0.00209   -0.02546
 34 Pd   -0.01172    0.00704    0.00803
 35 Au    0.00151    0.00715   -0.00640
 36 Pd   -0.00189   -0.00629   -0.03162
 37 Au    0.01148    0.00261    0.01551

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.135    14.134   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.515    68.515   1.2% |
Hamiltonian:                                11.458     0.068   0.0% |
 Atomic:                                     2.053     0.949   0.0% |
  XC Correction:                             1.104     1.104   0.0% |
 Calculate atomic Hamiltonians:              5.025     5.025   0.1% |
 Communicate:                                0.133     0.133   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 4.136     4.136   0.1% |
LCAO initialization:                        53.386     0.491   0.0% |
 LCAO eigensolver:                           4.921     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          4.564     4.564   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              46.725    46.725   0.8% |
 Set positions (LCAO WFS):                   1.249     0.274   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.639     0.639   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.464     0.464   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5350.783   256.526   4.6% |-|
 Davidson:                                4458.261   953.466  17.2% |------|
  Apply H:                                 414.200   406.154   7.3% |--|
   HMM T:                                    8.046     8.046   0.1% |
  Subspace diag:                           759.694     0.037   0.0% |
   calc_h_matrix:                          538.581   126.700   2.3% ||
    Apply H:                               411.881   403.200   7.3% |--|
     HMM T:                                  8.681     8.681   0.2% |
   diagonalize:                             14.567    14.567   0.3% |
   rotate_psi:                             206.509   206.509   3.7% ||
  calc. matrices:                         1618.675   790.006  14.3% |-----|
   Apply H:                                828.669   812.511  14.7% |-----|
    HMM T:                                  16.158    16.158   0.3% |
  diagonalize:                             293.081   293.081   5.3% |-|
  rotate_psi:                              419.145   419.145   7.6% |--|
 Density:                                  367.949     0.007   0.0% |
  Atomic density matrices:                   1.331     1.331   0.0% |
  Mix:                                     140.532   140.532   2.5% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          225.957   225.951   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              250.464     1.413   0.0% |
  Atomic:                                   44.133    19.689   0.4% |
   XC Correction:                           24.444    24.444   0.4% |
  Calculate atomic Hamiltonians:           110.668   110.668   2.0% ||
  Communicate:                               2.794     2.794   0.1% |
  Poisson:                                   0.812     0.812   0.0% |
  XC 3D grid:                               90.644    90.644   1.6% ||
 Orthonormalize:                            17.584     0.003   0.0% |
  calc_s_matrix:                             2.708     2.708   0.0% |
  inverse-cholesky:                          0.255     0.255   0.0% |
  projections:                               9.898     9.898   0.2% |
  rotate_psi_s:                              4.720     4.720   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.008    34.008   0.6% |
-------------------------------------------------------------------
Total:                                              5532.774 100.0%

Memory usage: 901.04 MiB
Date: Sun Mar 26 05:49:42 2023
