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

User:   lacmarco@node501.cluster
Date:   Sun Mar 26 22:55:00 2023
Arch:   x86_64
Pid:    44220
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: 176.55 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             Au    Pd          
              Pd      Pd     Pd                
        Au             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Au       Au    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 22:57:06  -141.352663
iter:   2 22:57:55  -132.908235  -1.28  -1.20
iter:   3 22:58:46  -138.409149  -1.49  -1.26
iter:   4 22:59:35  -131.473426  -1.29  -1.24
iter:   5 23:00:23  -121.892462  -0.66  -1.31
iter:   6 23:01:13  -116.032288  -1.56  -1.65
iter:   7 23:02:03  -111.303907  -1.87  -1.77
iter:   8 23:02:51  -110.027023  -2.14  -1.83
iter:   9 23:03:40  -110.404760  -2.31  -1.93
iter:  10 23:04:30  -109.453406  -2.51  -1.99
iter:  11 23:05:19  -109.226225  -2.83  -2.11
iter:  12 23:06:08  -109.076168  -2.88  -2.18
iter:  13 23:06:57  -108.985629c -3.19  -2.24
iter:  14 23:07:47  -108.926113c -3.02  -2.30
iter:  15 23:08:37  -109.014322c -3.28  -2.38
iter:  16 23:09:27  -108.928200c -3.75  -2.38
iter:  17 23:10:16  -108.885336c -3.88  -2.46
iter:  18 23:11:05  -108.890602c -3.74  -2.56
iter:  19 23:11:57  -108.878482c -3.94  -2.62
iter:  20 23:12:47  -108.876137c -4.23  -2.69
iter:  21 23:13:38  -108.874522c -4.28  -2.76
iter:  22 23:14:29  -109.068457c -3.76  -2.88
iter:  23 23:15:20  -108.860488c -3.92  -2.50
iter:  24 23:16:10  -108.861138c -4.78  -3.20
iter:  25 23:17:00  -108.858799c -5.27  -3.33
iter:  26 23:17:51  -108.857484c -5.26  -3.37
iter:  27 23:18:41  -108.857508c -5.34  -3.61
iter:  28 23:19:31  -108.857336c -5.70  -3.93
iter:  29 23:20:21  -108.858120c -6.17  -3.96
iter:  30 23:21:12  -108.857580c -6.35  -4.00c
iter:  31 23:22:02  -108.857604c -7.14  -4.31c
iter:  32 23:22:54  -108.857652c -7.43c -4.30c

Converged after 32 iterations.

Dipole moment: (0.007004, -0.282817, -0.043533) |e|*Ang

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

Kinetic:       -181.348216
Potential:      +21.308047
External:        +0.000000
XC:             +54.930314
Entropy (-ST):   -2.118787
Local:           -2.688403
--------------------------
Free energy:   -109.917045
Extrapolated:  -108.857652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51351    1.44965
  0   283     -0.48059    1.30919
  0   284     -0.45458    1.18737
  0   285     -0.42642    1.04876

  1   282     -0.48748    1.34000
  1   283     -0.44709    1.15100
  1   284     -0.43288    1.08092
  1   285     -0.41052    0.96930


Fermi level: -0.41666

No gap

Forces in eV/Ang:
  0 Pd    0.33225    0.14597    0.47506
  1 Pd    0.09942   -0.05575    0.43725
  2 Au    0.12261   -0.05725   -0.38660
  3 Pd   -0.11488   -0.02536    0.11859
  4 Pd   -0.01415   -0.18254   -0.18699
  5 Pd   -0.04201    0.03876   -0.24185
  6 Pd   -0.09350   -0.22475   -0.14055
  7 Pd    0.08052    0.21491   -0.22412
  8 Pd    0.07979   -0.18833    0.08070
  9 Pd    0.02754    0.01592    0.07560
 10 Pd   -0.03832    0.20468    0.05499
 11 Pd   -0.30308    0.08875    0.07798
 12 Pd    0.05465    0.04991   -0.33568
 13 Au   -0.01934    0.32447   -0.26404
 14 Pd    0.12057   -0.04347   -0.15393
 15 Pd    0.15346   -0.04070   -0.05562
 16 Pd   -0.22260    0.23932    0.00157
 17 Pd   -0.16501   -0.09980   -0.15819
 18 Au    0.06152    0.28492    0.75330
 19 Pd    0.18386   -0.03528    0.33954
 20 Au    0.07824    0.03238    0.44880
 21 Pd    0.13495    0.01833   -0.12290
 22 Pd   -0.04680    0.15607   -0.15068
 23 Pd   -0.24371    0.04195   -0.26877
 24 Pd   -0.03851   -0.05435    0.16526
 25 Pd   -0.05868    0.15161    0.04858
 26 Pd   -0.13681    0.15536   -0.00373
 27 Au   -0.27526   -0.22484   -0.70674
 28 Pd    0.19231    0.04748   -0.09734
 29 Pd    0.10911    0.08654    0.21446
 30 Pd   -0.40143   -0.26870   -0.09333
 31 Pd    0.32629   -0.05349   -0.28153
 32 Au    0.22678   -0.37389   -0.08010
 33 Pd   -0.05012   -0.06960   -0.19526
 34 Au   -0.08626    0.10810    0.62742
 35 Pd    0.27908   -0.22213    0.21918
 36 Pd   -0.12575   -0.10036   -0.08737
 37 Au   -0.18427   -0.08798    0.05110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312872    0.014597   10.116520    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084422    2.192636   10.112739    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599660    4.024329   10.849579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781079    1.829307   10.900098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278232    3.645432   11.688765    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480614    1.469350   11.683279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962546    3.274842   12.512634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185115    1.120597   12.504277    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697962    2.912116   13.353984    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897905    0.734329   13.353474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378399    2.585048   14.170638    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557091    0.375244   14.172938    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079945    2.203203   14.950797    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277713    0.032447   14.957960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804624    1.827496   15.788197    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602745    4.025985   15.798027    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.462555    1.489406   16.622971    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263146    3.653706   16.606995    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183216    1.127598   17.517370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990281    3.293789   17.475993    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902975    0.735975   18.306145    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703478    2.932782   18.248975    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582719    0.381975   19.065422    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357860    2.568775   19.053612    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865461    4.390988   10.085540    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658276    6.609795   10.073872    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368551    6.243802   10.887866    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.046953    5.839414   11.636790    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785959    5.500276   12.516956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495726    5.137814   13.367360    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.136920    4.735922   14.155806    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696773    6.589285   14.956211    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891989    4.359034   14.976354    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377220    6.221305   15.784064    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.065854    5.872707   16.685557    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794636    5.473315   17.463957    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472240    5.119124   18.252528    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.158636    4.753994   19.085600    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:24:12  -117.518743  -1.33
iter:   2 23:25:04  -158.107853  -1.03  -1.75
iter:   3 23:25:55  -115.122635  -1.65  -1.37
iter:   4 23:26:47  -110.249382  -2.07  -1.89
iter:   5 23:27:40  -109.515697  -2.57  -2.23
iter:   6 23:28:32  -109.585679  -2.97  -2.40
iter:   7 23:29:24  -109.226676  -3.12  -2.33
iter:   8 23:30:17  -109.175478  -3.87  -2.63
iter:   9 23:31:09  -109.165315c -3.54  -2.77
iter:  10 23:32:01  -109.153444c -4.14  -2.87
iter:  11 23:32:53  -109.150619c -4.59  -2.98
iter:  12 23:33:46  -109.150856c -4.46  -3.07
iter:  13 23:34:38  -109.154164c -4.74  -3.08
iter:  14 23:35:30  -109.146205c -4.91  -3.15
iter:  15 23:36:21  -109.145938c -5.30  -3.38
iter:  16 23:37:14  -109.145656c -5.04  -3.51
iter:  17 23:38:06  -109.145759c -5.38  -3.72
iter:  18 23:38:58  -109.145862c -5.82  -3.82
iter:  19 23:39:50  -109.145516c -5.82  -3.80
iter:  20 23:40:41  -109.145554c -6.13  -3.59
iter:  21 23:41:33  -109.145222c -6.28  -3.95
iter:  22 23:42:23  -109.145107c -6.40  -4.10c
iter:  23 23:43:15  -109.145056c -6.67  -4.18c
iter:  24 23:44:06  -109.145122c -6.80  -4.32c
iter:  25 23:44:59  -109.145262c -7.08  -4.55c
iter:  26 23:45:51  -109.145077c -7.30  -4.67c
iter:  27 23:46:44  -109.145227c -7.42c -4.43c

Converged after 27 iterations.

Dipole moment: (-1.199636, -1.784458, 0.134298) |e|*Ang

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

Kinetic:       -186.972396
Potential:      +26.051984
External:        +0.000000
XC:             +55.523036
Entropy (-ST):   -2.112460
Local:           -2.691621
--------------------------
Free energy:   -110.201457
Extrapolated:  -109.145227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51969    1.44589
  0   283     -0.49205    1.32872
  0   284     -0.46508    1.20366
  0   285     -0.43075    1.03487

  1   282     -0.49285    1.33227
  1   283     -0.45806    1.16977
  1   284     -0.43869    1.07446
  1   285     -0.41646    0.96343


Fermi level: -0.42377

No gap

Forces in eV/Ang:
  0 Pd    0.24829    0.13087    0.16154
  1 Pd    0.08047    0.01124    0.10596
  2 Au    0.06660   -0.01174   -0.17523
  3 Pd    0.02209    0.01658    0.06220
  4 Pd   -0.14152   -0.04669   -0.16329
  5 Pd   -0.05208    0.02360   -0.10130
  6 Pd    0.02253    0.10076    0.01430
  7 Pd   -0.09841   -0.01796    0.06644
  8 Pd    0.12755   -0.00734   -0.15585
  9 Pd   -0.01614   -0.00290   -0.00816
 10 Pd   -0.07812   -0.01637   -0.10031
 11 Pd    0.08315   -0.04413   -0.06552
 12 Pd    0.00408   -0.04021    0.05104
 13 Au   -0.07603   -0.11749    0.07323
 14 Pd   -0.05837   -0.07048    0.11001
 15 Pd    0.02131    0.03174   -0.04925
 16 Pd    0.02874   -0.07664   -0.07933
 17 Pd    0.10059   -0.03155   -0.05583
 18 Au    0.11560   -0.05482    0.25061
 19 Pd    0.09079    0.00274    0.12925
 20 Au    0.01869   -0.00730    0.18193
 21 Pd   -0.00922    0.00220   -0.04919
 22 Pd   -0.08858    0.06711   -0.04078
 23 Pd   -0.19748    0.07103   -0.07477
 24 Pd    0.06766   -0.06892    0.07898
 25 Pd    0.04444   -0.00519    0.02770
 26 Pd   -0.15100    0.06149    0.01116
 27 Au   -0.20562   -0.11643   -0.11752
 28 Pd   -0.00796   -0.03030   -0.04965
 29 Pd   -0.01631   -0.06859   -0.14840
 30 Pd    0.13349    0.10111   -0.04228
 31 Pd   -0.08623    0.06554    0.08590
 32 Au   -0.13982    0.19564    0.01536
 33 Pd    0.03631    0.02832    0.04379
 34 Au    0.23664    0.07698   -0.01596
 35 Pd    0.10339   -0.03904   -0.02163
 36 Pd   -0.00229    0.00478   -0.05031
 37 Au   -0.22238   -0.11989    0.09257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348411    0.032660   10.145584    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095749    2.192620   10.134687    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609961    4.021695   10.821006    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780926    1.830589   10.909813    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261998    3.635994   11.666116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473794    1.472893   11.666340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962933    3.281012   12.511016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175900    1.123511   12.506602    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714133    2.906968   13.338315    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896722    0.734368   13.354292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368738    2.587906   14.160624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559483    0.372320   14.167361    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081658    2.199828   14.948830    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268722    0.026687   14.960133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800829    1.818575   15.797031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608663    4.028618   15.791214    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.460677    1.486283   16.614089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270667    3.647869   16.597088    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197623    1.127974   17.562833    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004708    3.293287   17.498317    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.906872    0.735898   18.336899    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705539    2.933450   18.240624    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571687    0.393101   19.057379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330065    2.577724   19.039037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872183    4.381993   10.098212    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661925    6.612692   10.078101    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348435    6.254280   10.889035    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017520    5.821165   11.607357    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.789478    5.497959   12.509139    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496397    5.132089   13.355599    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.142713    4.741121   14.148911    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.694568    6.595425   14.959406    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.881476    4.372446   14.976243    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380151    6.222891   15.784505    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090477    5.883842   16.698163    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812665    5.463828   17.466556    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469096    5.117358   18.244866    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.129407    4.738497   19.097179    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 23:48:00  -111.813374  -1.99
iter:   2 23:48:51  -131.608062  -1.50  -1.99
iter:   3 23:49:42  -111.542719  -2.08  -1.57
iter:   4 23:50:33  -109.489948  -2.55  -2.13
iter:   5 23:51:24  -109.280815  -3.19  -2.56
iter:   6 23:52:16  -109.306643c -3.75  -2.82
iter:   7 23:53:09  -109.249584c -4.22  -2.75
iter:   8 23:54:03  -109.245610c -4.28  -3.04
iter:   9 23:54:56  -109.243773c -4.49  -3.16
iter:  10 23:55:49  -109.242230c -5.10  -3.32
iter:  11 23:56:41  -109.240828c -5.05  -3.40
iter:  12 23:57:34  -109.240118c -5.27  -3.58
iter:  13 23:58:25  -109.243625c -5.43  -3.67
iter:  14 23:59:17  -109.240123c -5.76  -3.49
iter:  15 00:00:12  -109.240163c -5.89  -3.74
iter:  16 00:01:05  -109.240307c -5.88  -4.00c
iter:  17 00:01:59  -109.240324c -6.50  -4.14c
iter:  18 00:02:52  -109.240211c -6.74  -4.21c
iter:  19 00:03:45  -109.240254c -6.78  -4.30c
iter:  20 00:04:38  -109.240122c -6.98  -4.43c
iter:  21 00:05:30  -109.240296c -7.42c -4.52c

Converged after 21 iterations.

Dipole moment: (-1.689143, -2.185483, 0.183037) |e|*Ang

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

Kinetic:       -188.126469
Potential:      +26.903763
External:        +0.000000
XC:             +55.723575
Entropy (-ST):   -2.102225
Local:           -2.690052
--------------------------
Free energy:   -110.291408
Extrapolated:  -109.240296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52501    1.44282
  0   283     -0.50129    1.34272
  0   284     -0.47204    1.20785
  0   285     -0.43801    1.04072

  1   282     -0.49798    1.32801
  1   283     -0.46395    1.16881
  1   284     -0.44351    1.06816
  1   285     -0.42411    0.97126


Fermi level: -0.42986

No gap

Forces in eV/Ang:
  0 Pd    0.13761    0.06651    0.01950
  1 Pd    0.07226    0.04003    0.00174
  2 Au   -0.00203    0.00507   -0.13958
  3 Pd    0.04288    0.02354    0.01205
  4 Pd   -0.07394   -0.02675   -0.08363
  5 Pd   -0.01797   -0.05193   -0.07092
  6 Pd    0.00692    0.07844    0.10695
  7 Pd   -0.08055   -0.04315    0.20963
  8 Pd   -0.02754    0.05650   -0.02927
  9 Pd   -0.03549    0.03418    0.03977
 10 Pd    0.03417   -0.05001   -0.06675
 11 Pd    0.05250   -0.03525   -0.06820
 12 Pd   -0.03723   -0.03350    0.09353
 13 Au   -0.00054   -0.02870    0.01972
 14 Pd   -0.05000    0.04136    0.02167
 15 Pd   -0.03948    0.00102   -0.08951
 16 Pd    0.09634   -0.07135   -0.07686
 17 Pd    0.14808   -0.00623   -0.03324
 18 Au    0.05218   -0.00306    0.10694
 19 Pd    0.00042    0.04312    0.04819
 20 Au   -0.01104   -0.00421    0.09660
 21 Pd   -0.04463    0.00004   -0.04156
 22 Pd    0.00669   -0.03486   -0.01909
 23 Pd   -0.12946    0.01727   -0.04028
 24 Pd    0.06865   -0.02191    0.01474
 25 Pd    0.06527   -0.03240    0.02192
 26 Pd   -0.09502    0.02911   -0.01522
 27 Au   -0.10175   -0.03201   -0.01973
 28 Pd   -0.05037   -0.00670    0.00109
 29 Pd   -0.02326   -0.01634   -0.10202
 30 Pd    0.05906    0.04627   -0.03725
 31 Pd   -0.08222    0.03289    0.08887
 32 Au    0.00085    0.01825    0.01286
 33 Pd    0.05221   -0.00869    0.02370
 34 Au    0.06551   -0.00716    0.07694
 35 Pd    0.04698    0.00023   -0.03909
 36 Pd    0.03284    0.02261   -0.04281
 37 Au   -0.13995   -0.05058   -0.03284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.394616    0.055172   10.170785    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115246    2.198558   10.152798    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616592    4.020348   10.776890    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786299    1.834824   10.918514    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241286    3.623831   11.637781    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466739    1.466316   11.642007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962745    3.293686   12.526265    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158995    1.121083   12.539983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718477    2.911064   13.327133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890519    0.740524   13.362778    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369342    2.584102   14.145282    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564584    0.366347   14.154278    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076996    2.193292   14.958348    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264001    0.024418   14.960151    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792437    1.820683   15.802412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607278    4.029374   15.771646    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472610    1.476528   16.596659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296950    3.642338   16.583993    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214512    1.132388   17.615555    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014759    3.299864   17.522955    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.908148    0.735679   18.375715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701112    2.934084   18.227433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566772    0.395046   19.047731    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.290447    2.585675   19.020651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886551    4.373015   10.109572    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673904    6.611046   10.084704    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.320197    6.266894   10.886917    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.981351    5.803174   11.578069    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785722    5.496492   12.503959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494544    5.127987   13.336024    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148926    4.747070   14.137650    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684838    6.603122   14.971500    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.880375    4.375757   14.977061    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389687    6.220995   15.785526    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.112079    5.889750   16.727897    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.834029    5.455614   17.464746    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471132    5.118720   18.232384    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.088292    4.720919   19.097935    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 00:06:46  -109.967948  -1.89
iter:   2 00:07:39  -111.912693  -2.27  -2.30
iter:   3 00:08:30  -110.013559  -2.58  -2.05
iter:   4 00:09:22  -109.331575  -3.32  -2.30
iter:   5 00:10:16  -109.330169  -3.67  -2.87
iter:   6 00:11:10  -109.319979c -4.04  -2.87
iter:   7 00:12:01  -109.309442c -4.22  -2.99
iter:   8 00:12:53  -109.309985c -4.42  -3.17
iter:   9 00:13:45  -109.315755c -4.71  -3.29
iter:  10 00:14:36  -109.308195c -4.98  -3.10
iter:  11 00:15:28  -109.306420c -5.08  -3.43
iter:  12 00:16:21  -109.305859c -5.16  -3.63
iter:  13 00:17:13  -109.305690c -5.74  -3.71
iter:  14 00:18:04  -109.305764c -5.91  -3.81
iter:  15 00:18:57  -109.305384c -5.99  -3.94
iter:  16 00:19:50  -109.305985c -5.97  -3.86
iter:  17 00:20:42  -109.305831c -6.52  -4.05c
iter:  18 00:21:34  -109.305808c -6.61  -4.19c
iter:  19 00:22:27  -109.305784c -6.86  -4.33c
iter:  20 00:23:17  -109.305676c -7.00  -4.49c
iter:  21 00:24:09  -109.305745c -7.32  -4.68c
iter:  22 00:25:00  -109.305687c -7.55c -4.71c

Converged after 22 iterations.

Dipole moment: (-2.326212, -2.848556, 0.263930) |e|*Ang

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

Kinetic:       -189.323806
Potential:      +27.811801
External:        +0.000000
XC:             +55.917789
Entropy (-ST):   -2.083634
Local:           -2.669654
--------------------------
Free energy:   -110.347504
Extrapolated:  -109.305687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53530    1.44565
  0   283     -0.51512    1.36131
  0   284     -0.48372    1.21782
  0   285     -0.45180    1.06168

  1   282     -0.50743    1.32741
  1   283     -0.47245    1.16352
  1   284     -0.45230    1.06416
  1   285     -0.43569    0.98121


Fermi level: -0.43945

No gap

Forces in eV/Ang:
  0 Pd    0.02322   -0.00485   -0.03943
  1 Pd    0.04111    0.03442    0.02527
  2 Au   -0.02480   -0.03352   -0.04939
  3 Pd    0.03497    0.03819   -0.01405
  4 Pd   -0.00433   -0.03537   -0.02149
  5 Pd    0.00070   -0.03708   -0.03209
  6 Pd   -0.04680    0.00299    0.06088
  7 Pd    0.02349   -0.00967    0.05168
  8 Pd   -0.02955    0.04245   -0.01889
  9 Pd   -0.03762    0.03726    0.06982
 10 Pd    0.01436    0.01671   -0.01896
 11 Pd   -0.02241    0.02137   -0.02530
 12 Pd   -0.00861    0.01745    0.12405
 13 Au    0.01520   -0.08323    0.09574
 14 Pd    0.01005   -0.01339    0.01751
 15 Pd    0.06303   -0.03535   -0.05775
 16 Pd    0.06023   -0.01044   -0.04048
 17 Pd    0.03546   -0.00433   -0.02934
 18 Au   -0.03421    0.01825    0.00585
 19 Pd   -0.03582    0.02274    0.00145
 20 Au    0.00365    0.02868   -0.00912
 21 Pd   -0.04916   -0.03346   -0.04609
 22 Pd    0.03691   -0.03836    0.00595
 23 Pd   -0.03725   -0.04518   -0.00808
 24 Pd    0.01443    0.04288   -0.02004
 25 Pd    0.01855    0.01213    0.03006
 26 Pd   -0.00271   -0.02255   -0.03706
 27 Au    0.03506    0.00846   -0.00966
 28 Pd   -0.03065    0.01134    0.02648
 29 Pd   -0.02898    0.01897   -0.02889
 30 Pd   -0.00507    0.00433    0.00238
 31 Pd    0.00003    0.00384    0.06678
 32 Au   -0.01962   -0.00198    0.05758
 33 Pd    0.00145   -0.00059   -0.04276
 34 Au    0.02665   -0.01608    0.00742
 35 Pd   -0.02035    0.04269   -0.02674
 36 Pd    0.00053    0.01123   -0.06315
 37 Au   -0.01840   -0.01260   -0.01459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410858    0.061146   10.174802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125495    2.203850   10.162557    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616139    4.015592   10.758439    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791414    1.840429   10.919725    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234989    3.615769   11.626880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464659    1.460889   11.631061    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956819    3.296743   12.536328    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157755    1.120131   12.552750    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717486    2.916199   13.321191    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884607    0.746356   13.373263    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370186    2.586086   14.139015    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562486    0.367665   14.148171    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075291    2.193895   14.974597    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263993    0.013829   14.971590    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791861    1.818485   15.806205    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615627    4.025370   15.759879    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481743    1.473471   16.587343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306951    3.639926   16.576487    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.215234    1.136109   17.632789    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014167    3.303843   17.530933    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.909392    0.739211   18.386276    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694674    2.930208   18.218078    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569129    0.392146   19.045440    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.274742    2.582689   19.014015    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891773    4.375484   10.110965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678811    6.612796   10.090223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.311970    6.267990   10.882059    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.974975    5.798367   11.566721    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781948    5.497454   12.505204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490904    5.129100   13.327840    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149320    4.748769   14.134830    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683335    6.605629   14.981857    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.877153    4.376766   14.984117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391954    6.220565   15.780140    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.121927    5.890276   16.737227    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.838134    5.457831   17.461800    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471039    5.119992   18.221217    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.074576    4.714158   19.097550    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 00:26:16  -109.369387  -2.58
iter:   2 00:27:08  -109.586236  -3.32  -2.84
iter:   3 00:28:01  -109.350858c -3.65  -2.51
iter:   4 00:28:53  -109.326334c -4.25  -2.90
iter:   5 00:29:45  -109.324319c -4.65  -3.23
iter:   6 00:30:37  -109.323152c -4.72  -3.32
iter:   7 00:31:28  -109.322890c -4.93  -3.46
iter:   8 00:32:21  -109.323100c -5.33  -3.60
iter:   9 00:33:13  -109.323355c -5.50  -3.72
iter:  10 00:34:05  -109.322401c -5.44  -3.45
iter:  11 00:34:57  -109.322258c -5.86  -3.94
iter:  12 00:35:52  -109.322143c -6.26  -4.04c
iter:  13 00:36:46  -109.322029c -6.43  -4.12c
iter:  14 00:37:40  -109.322009c -6.50  -4.25c
iter:  15 00:38:35  -109.321864c -6.64  -4.44c
iter:  16 00:39:27  -109.322062c -7.12  -4.45c
iter:  17 00:40:19  -109.321984c -7.40c -4.51c

Converged after 17 iterations.

Dipole moment: (-2.441419, -2.562118, 0.232780) |e|*Ang

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

Kinetic:       -189.393901
Potential:      +27.825708
External:        +0.000000
XC:             +55.943208
Entropy (-ST):   -2.075700
Local:           -2.659150
--------------------------
Free energy:   -110.359834
Extrapolated:  -109.321984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53844    1.44767
  0   283     -0.51951    1.36888
  0   284     -0.48705    1.22109
  0   285     -0.45669    1.07289

  1   282     -0.51036    1.32868
  1   283     -0.47483    1.16226
  1   284     -0.45538    1.06636
  1   285     -0.43830    0.98108


Fermi level: -0.44209

No gap

Forces in eV/Ang:
  0 Pd   -0.01608   -0.00962   -0.04512
  1 Pd    0.02113    0.01997    0.01572
  2 Au   -0.00639   -0.01386   -0.00635
  3 Pd    0.00206    0.01293    0.00258
  4 Pd    0.01630   -0.00356    0.00644
  5 Pd    0.01562   -0.02880   -0.00271
  6 Pd   -0.02615   -0.01052    0.03168
  7 Pd    0.01951   -0.00819    0.02478
  8 Pd   -0.03509    0.02456   -0.00356
  9 Pd   -0.01302    0.02474    0.02652
 10 Pd    0.02830   -0.02336   -0.02145
 11 Pd   -0.00067    0.02438   -0.02901
 12 Pd   -0.01404   -0.00830    0.06924
 13 Au    0.01454   -0.01389    0.02144
 14 Pd    0.02851    0.00825   -0.00222
 15 Pd    0.01721   -0.02254   -0.01346
 16 Pd    0.00994    0.00331   -0.00489
 17 Pd   -0.01813    0.02380    0.01736
 18 Au   -0.02635    0.02066   -0.00563
 19 Pd   -0.03403    0.00878    0.00346
 20 Au   -0.00149    0.02079   -0.02750
 21 Pd   -0.01396   -0.00657   -0.04602
 22 Pd    0.02436   -0.03737   -0.00907
 23 Pd    0.00023   -0.02245    0.00008
 24 Pd   -0.00745    0.04227   -0.01554
 25 Pd    0.01039    0.02919    0.03610
 26 Pd    0.02927   -0.02800   -0.01228
 27 Au    0.03661    0.01951    0.01939
 28 Pd   -0.01305    0.00371    0.03198
 29 Pd   -0.01687    0.02687   -0.03334
 30 Pd   -0.03481   -0.00146   -0.01236
 31 Pd    0.01052   -0.01959    0.03892
 32 Au    0.03040   -0.04657    0.04208
 33 Pd    0.01179    0.00665   -0.03019
 34 Au   -0.03509   -0.01412    0.01430
 35 Pd   -0.01045    0.02175   -0.01215
 36 Pd   -0.01055   -0.01595   -0.05761
 37 Au    0.00920   -0.01371   -0.01480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.414563    0.062199   10.170436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131752    2.208208   10.168002    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615471    4.012194   10.751540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793385    1.843978   10.920724    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234580    3.612755   11.623757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465905    1.455571   11.627106    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951642    3.296888   12.543638    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159558    1.118528   12.560049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713257    2.921085   13.317835    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880990    0.751388   13.379851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373715    2.583344   14.133631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562442    0.371138   14.142021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072939    2.192725   14.989430    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265484    0.007664   14.978720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795240    1.818370   15.807891    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.620669    4.021308   15.754436    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485999    1.472466   16.583525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307895    3.642352   16.576447    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212407    1.139443   17.637944    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009766    3.306177   17.534255    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.909658    0.743075   18.386244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690743    2.928119   18.208820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572607    0.386558   19.043421    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.269264    2.579089   19.011870    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892628    4.381686   10.109596    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681886    6.617258   10.096935    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.312868    6.264666   10.879019    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.977226    5.799092   11.565840    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778928    5.498026   12.509719    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487337    5.132625   13.319871    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145774    4.749888   14.132191    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683680    6.604104   14.990933    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.879159    4.372328   14.992186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394394    6.221633   15.774762    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.121620    5.888949   16.741087    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.838248    5.461435   17.459001    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469563    5.118250   18.209778    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.070744    4.709634   19.096094    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 00:41:38  -109.472630  -2.89
iter:   2 00:42:33  -112.043196  -2.66  -2.57
iter:   3 00:43:27  -109.371921  -3.09  -2.01
iter:   4 00:44:21  -109.331965  -3.93  -2.96
iter:   5 00:45:16  -109.331021c -4.77  -3.39
iter:   6 00:46:11  -109.330098c -5.03  -3.44
iter:   7 00:47:03  -109.329694c -5.14  -3.58
iter:   8 00:47:55  -109.330233c -5.58  -3.73
iter:   9 00:48:48  -109.329482c -5.95  -3.81
iter:  10 00:49:41  -109.329968c -5.81  -3.82
iter:  11 00:50:35  -109.329706c -6.22  -4.01c
iter:  12 00:51:30  -109.329756c -6.39  -4.12c
iter:  13 00:52:24  -109.329610c -6.69  -4.20c
iter:  14 00:53:18  -109.329437c -6.68  -4.37c
iter:  15 00:54:11  -109.329658c -7.27  -4.54c
iter:  16 00:55:07  -109.329429c -7.18  -4.37c
iter:  17 00:56:00  -109.329454c -7.71c -4.62c

Converged after 17 iterations.

Dipole moment: (-2.445613, -2.289212, 0.202133) |e|*Ang

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

Kinetic:       -189.216106
Potential:      +27.676142
External:        +0.000000
XC:             +55.903755
Entropy (-ST):   -2.073568
Local:           -2.656461
--------------------------
Free energy:   -110.366239
Extrapolated:  -109.329454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53869    1.44750
  0   283     -0.52048    1.37179
  0   284     -0.48779    1.22321
  0   285     -0.45712    1.07359

  1   282     -0.51077    1.32923
  1   283     -0.47447    1.15911
  1   284     -0.45577    1.06684
  1   285     -0.43833    0.97976


Fermi level: -0.44238

No gap

Forces in eV/Ang:
  0 Pd   -0.00141    0.00551   -0.01226
  1 Pd   -0.00151    0.00173    0.00693
  2 Au    0.00300    0.00265    0.00873
  3 Pd   -0.00466   -0.00105    0.01180
  4 Pd    0.00798    0.00735    0.00583
  5 Pd    0.01317    0.00382    0.00163
  6 Pd   -0.00309   -0.00134    0.01876
  7 Pd    0.00249   -0.00778   -0.01335
  8 Pd    0.00283    0.00422    0.00417
  9 Pd    0.00824    0.00268    0.01616
 10 Pd    0.00460   -0.00744   -0.00549
 11 Pd    0.00695    0.01892   -0.01118
 12 Pd   -0.00704   -0.00994    0.01508
 13 Au    0.00264    0.00479   -0.00394
 14 Pd    0.01462   -0.00841   -0.02170
 15 Pd    0.01087   -0.00352   -0.02561
 16 Pd   -0.00735    0.00482   -0.00079
 17 Pd   -0.03675    0.01282    0.00248
 18 Au   -0.01678    0.00308    0.00159
 19 Pd   -0.00940   -0.00411    0.01146
 20 Au    0.00671    0.00047   -0.01919
 21 Pd    0.01515    0.00500   -0.01544
 22 Pd   -0.01075   -0.01175   -0.01064
 23 Pd   -0.00711   -0.00079    0.00710
 24 Pd   -0.00064    0.02327    0.00352
 25 Pd   -0.00435    0.01618    0.03002
 26 Pd    0.02015   -0.01161   -0.00454
 27 Au    0.02615    0.01325    0.02264
 28 Pd    0.00142   -0.00899    0.01936
 29 Pd   -0.00189    0.00898   -0.00367
 30 Pd   -0.02467   -0.00933   -0.00204
 31 Pd    0.02129   -0.01649   -0.00344
 32 Au    0.00870   -0.03655    0.00707
 33 Pd    0.00136    0.01038   -0.02826
 34 Au   -0.02539   -0.00282   -0.00267
 35 Pd   -0.00639    0.00495    0.01147
 36 Pd   -0.00654   -0.01071   -0.02718
 37 Au    0.00023   -0.00809    0.01064

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.030    18.029   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.553    89.553   1.2% |
Hamiltonian:                                14.861     0.072   0.0% |
 Atomic:                                     2.026     0.933   0.0% |
  XC Correction:                             1.093     1.093   0.0% |
 Calculate atomic Hamiltonians:              7.688     7.688   0.1% |
 Communicate:                                0.475     0.475   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 4.531     4.531   0.1% |
LCAO initialization:                        62.482     0.406   0.0% |
 LCAO eigensolver:                           5.024     0.001   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          4.666     4.666   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              55.660    55.660   0.8% |
 Set positions (LCAO WFS):                   1.392     0.335   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.668     0.668   0.0% |
  ST tci:                                    0.299     0.299   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.472     0.472   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                7051.702   226.776   3.1% ||
 Davidson:                                5991.516  1230.762  16.9% |------|
  Apply H:                                 524.636   514.271   7.1% |--|
   HMM T:                                   10.365    10.365   0.1% |
  Subspace diag:                          1000.317     0.041   0.0% |
   calc_h_matrix:                          705.899   180.253   2.5% ||
    Apply H:                               525.646   515.105   7.1% |--|
     HMM T:                                 10.540    10.540   0.1% |
   diagonalize:                             16.600    16.600   0.2% |
   rotate_psi:                             277.777   277.777   3.8% |-|
  calc. matrices:                         2167.674  1133.944  15.6% |-----|
   Apply H:                               1033.731  1013.645  13.9% |-----|
    HMM T:                                  20.086    20.086   0.3% |
  diagonalize:                             504.798   504.798   6.9% |--|
  rotate_psi:                              563.329   563.329   7.7% |--|
 Density:                                  489.301     0.007   0.0% |
  Atomic density matrices:                   1.440     1.440   0.0% |
  Mix:                                     191.139   191.139   2.6% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          296.590   296.584   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              320.441     1.569   0.0% |
  Atomic:                                   49.349    26.906   0.4% |
   XC Correction:                           22.443    22.443   0.3% |
  Calculate atomic Hamiltonians:           158.977   158.977   2.2% ||
  Communicate:                              11.233    11.233   0.2% |
  Poisson:                                   1.223     1.223   0.0% |
  XC 3D grid:                               98.091    98.091   1.3% ||
 Orthonormalize:                            23.667     0.003   0.0% |
  calc_s_matrix:                             4.050     4.050   0.1% |
  inverse-cholesky:                          0.335     0.335   0.0% |
  projections:                              12.774    12.774   0.2% |
  rotate_psi_s:                              6.506     6.506   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.247    38.247   0.5% |
-------------------------------------------------------------------
Total:                                              7275.382 100.0%

Memory usage: 898.88 MiB
Date: Mon Mar 27 00:56:15 2023
