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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 03:10:53 2023
Arch:   x86_64
Pid:    67355
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 ...

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

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

Reference energy: -8387214.729386

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: 176.11 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:12:50  -146.925818
iter:   2 03:13:34  -137.340972  -1.28  -1.20
iter:   3 03:14:17  -146.092025  -1.44  -1.26
iter:   4 03:15:00  -133.665873  -1.31  -1.23
iter:   5 03:15:44  -124.359031  -0.70  -1.32
iter:   6 03:16:26  -118.973704  -1.63  -1.64
iter:   7 03:17:09  -114.992730  -1.97  -1.76
iter:   8 03:17:53  -113.408828  -1.92  -1.83
iter:   9 03:18:36  -113.262144  -2.33  -1.98
iter:  10 03:19:18  -113.628519  -2.73  -2.09
iter:  11 03:20:02  -113.191448  -3.13  -2.09
iter:  12 03:20:45  -112.910035  -2.93  -2.16
iter:  13 03:21:28  -112.696414  -3.06  -2.29
iter:  14 03:22:12  -112.636196c -3.11  -2.54
iter:  15 03:22:54  -112.625833c -3.99  -2.79
iter:  16 03:23:37  -112.616780c -4.08  -2.88
iter:  17 03:24:22  -112.656281c -4.13  -2.98
iter:  18 03:25:04  -112.611295c -4.36  -2.80
iter:  19 03:25:48  -112.611215c -4.99  -3.35
iter:  20 03:26:30  -112.611314c -5.13  -3.44
iter:  21 03:27:14  -112.611471c -5.59  -3.54
iter:  22 03:27:58  -112.611310c -5.79  -3.60
iter:  23 03:28:39  -112.612525c -5.91  -3.69
iter:  24 03:29:23  -112.610852c -6.08  -3.58
iter:  25 03:30:07  -112.610843c -6.27  -3.77
iter:  26 03:30:50  -112.610788c -6.46  -3.89
iter:  27 03:31:33  -112.610843c -6.50  -4.00
iter:  28 03:32:17  -112.610906c -6.74  -4.19c
iter:  29 03:33:01  -112.610992c -6.89  -4.32c
iter:  30 03:33:43  -112.610851c -7.19  -4.37c
iter:  31 03:34:27  -112.610944c -7.50c -4.32c

Converged after 31 iterations.

Dipole moment: (1.021232, -0.393213, 0.048688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.453365
Potential:      +21.206413
External:        +0.000000
XC:             +58.507753
Entropy (-ST):   -2.176461
Local:           -2.783515
--------------------------
Free energy:   -113.699175
Extrapolated:  -112.610944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47130    1.46978
  0   291     -0.44288    1.35195
  0   292     -0.39341    1.11972
  0   293     -0.38336    1.06995

  1   290     -0.42795    1.28491
  1   291     -0.40654    1.18385
  1   292     -0.39603    1.13262
  1   293     -0.36284    0.96747


Fermi level: -0.36935

No gap

Forces in eV/Ang:
  0 Au    0.03155    0.15088    0.11418
  1 Pd    0.06175    0.01988    0.35826
  2 Au    0.34345   -0.08705   -0.37269
  3 Pd   -0.06026   -0.15936    0.11682
  4 Pd    0.11801    0.01203   -0.28728
  5 Pd   -0.07838   -0.05752   -0.43424
  6 Pd   -0.13691   -0.06028    0.12421
  7 Pd    0.17330    0.15694   -0.14143
  8 Pd   -0.24922    0.05850    0.13346
  9 Pd   -0.11438    0.04611    0.01544
 10 Au    0.09436    0.39303   -0.00111
 11 Au   -0.35879   -0.16218   -0.06655
 12 Pd    0.25464    0.05313    0.02670
 13 Au    0.29918   -0.25967    0.13610
 14 Pd   -0.16072    0.08944    0.13043
 15 Pd   -0.14632    0.15187    0.05835
 16 Pd   -0.18684    0.03959    0.16199
 17 Pd    0.17256    0.14872    0.05156
 18 Pd    0.35852    0.11581    0.17987
 19 Pd    0.05744   -0.00986    0.15063
 20 Pd    0.09812   -0.03206   -0.08010
 21 Pd   -0.18946   -0.03142   -0.15335
 22 Pd   -0.23295   -0.06711   -0.12960
 23 Au    0.03686    0.28052    0.24483
 24 Au   -0.19850   -0.23496   -0.29092
 25 Pd    0.19281    0.17009    0.07386
 26 Pd   -0.06362    0.07154   -0.08208
 27 Pd   -0.25976   -0.22555   -0.27362
 28 Pd    0.04594    0.10517    0.28755
 29 Pd   -0.05709    0.09118    0.12724
 30 Pd    0.09428   -0.11935    0.06969
 31 Pd    0.13488   -0.00813    0.02447
 32 Pd    0.05361   -0.16347   -0.02120
 33 Pd   -0.11794   -0.03007    0.14068
 34 Pd   -0.02820   -0.23090    0.04939
 35 Pd    0.14861   -0.08230    0.18648
 36 Pd   -0.04672    0.04510   -0.15138
 37 Pd   -0.05779   -0.01027   -0.35422
 38 Au   -0.02604   -0.16965   -0.11797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282804    0.015088   10.080432    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080656    2.200200   10.104840    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621745    4.021350   10.850970    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786541    1.815907   10.899921    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291450    3.664890   11.678737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476978    1.459722   11.664041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958207    3.291290   12.539111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194395    1.114800   12.512546    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665062    2.936800   13.359260    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883713    0.737349   13.347458    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391669    2.603884   14.165029    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.551521    0.350150   14.158485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099945    2.203525   14.987035    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.309567   -0.025967   14.997975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776495    1.840787   15.816633    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572768    4.045242   15.809426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466132    1.469434   16.639015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296905    3.678559   16.627972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212917    1.110687   17.460028    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977642    3.296332   17.457104    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904963    0.729531   18.253257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671037    2.927807   18.245932    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564105    0.359658   19.067532    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385919    2.592633   19.104975    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849464    4.372928   10.039922    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683428    6.611645   10.076400    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375871    6.235422   10.880031    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048506    5.839344   11.680103    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771324    5.506047   12.555445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479107    5.138279   13.358639    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186493    4.750857   14.172109    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677634    6.593823   14.986812    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874675    4.380077   14.982245    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370439    6.225260   15.817659    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071662    5.838809   16.627755    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781592    5.487300   17.460689    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480144    5.133671   18.246128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171287    4.761766   19.045069    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.969294    6.944039   19.068694    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:35:35  -118.157062  -1.56
iter:   2 03:36:20  -147.086353  -1.31  -1.86
iter:   3 03:37:05  -115.350676  -1.88  -1.47
iter:   4 03:37:49  -113.152024  -2.31  -2.07
iter:   5 03:38:35  -113.005087  -3.14  -2.40
iter:   6 03:39:19  -113.022777c -3.20  -2.48
iter:   7 03:40:04  -112.842668c -3.69  -2.44
iter:   8 03:41:04  -112.806078c -3.51  -2.72
iter:   9 03:41:54  -112.798826c -4.04  -2.91
iter:  10 03:42:40  -112.794579c -4.59  -3.03
iter:  11 03:43:26  -112.793918c -4.93  -3.13
iter:  12 03:44:11  -112.792681c -4.62  -3.19
iter:  13 03:44:57  -112.794932c -5.10  -3.40
iter:  14 03:45:44  -112.794446c -5.24  -3.31
iter:  15 03:46:29  -112.792017c -5.35  -3.46
iter:  16 03:47:14  -112.791752c -5.31  -3.77
iter:  17 03:48:00  -112.791571c -5.92  -3.89
iter:  18 03:48:46  -112.791609c -6.32  -3.97
iter:  19 03:49:32  -112.791491c -6.42  -4.02c
iter:  20 03:50:15  -112.791376c -6.26  -4.15c
iter:  21 03:51:01  -112.791486c -6.87  -4.05c
iter:  22 03:51:47  -112.791409c -7.16  -4.30c
iter:  23 03:52:32  -112.791429c -6.99  -4.43c
iter:  24 03:53:15  -112.791466c -7.26  -4.55c
iter:  25 03:54:01  -112.791479c -7.46c -4.66c

Converged after 25 iterations.

Dipole moment: (-0.134853, 0.753651, -0.081501) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.721524
Potential:      +27.649799
External:        +0.000000
XC:             +59.152626
Entropy (-ST):   -2.172863
Local:           -2.785950
--------------------------
Free energy:   -113.877911
Extrapolated:  -112.791479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47346    1.44860
  0   291     -0.44834    1.34291
  0   292     -0.40035    1.11687
  0   293     -0.38775    1.05437

  1   290     -0.43391    1.27772
  1   291     -0.41432    1.18512
  1   292     -0.40246    1.12729
  1   293     -0.36558    0.94361


Fermi level: -0.37687

No gap

Forces in eV/Ang:
  0 Au    0.09446    0.04546    0.06305
  1 Pd    0.04425    0.00133    0.14740
  2 Au    0.00932   -0.01519   -0.15849
  3 Pd    0.02503    0.01829    0.08695
  4 Pd   -0.01244    0.01969   -0.17176
  5 Pd   -0.05057    0.00455   -0.09336
  6 Pd    0.00674    0.09706    0.02787
  7 Pd   -0.10172   -0.00278    0.11392
  8 Pd    0.00410    0.01411   -0.04172
  9 Pd   -0.07896    0.01722    0.04276
 10 Au   -0.05887   -0.15342   -0.01590
 11 Au    0.14967    0.08897    0.01111
 12 Pd    0.01314   -0.04312    0.06489
 13 Au   -0.11942    0.13540    0.00393
 14 Pd   -0.02085    0.00666    0.04407
 15 Pd   -0.04310    0.01381    0.02493
 16 Pd    0.06052    0.00392   -0.02172
 17 Pd    0.02149   -0.07754    0.00528
 18 Pd    0.09441    0.06848    0.12462
 19 Pd    0.05690    0.02305    0.14116
 20 Pd    0.02670   -0.01736    0.00812
 21 Pd   -0.04910   -0.01317   -0.02088
 22 Pd   -0.05466    0.03221   -0.05212
 23 Au   -0.03534    0.04713    0.09918
 24 Au    0.04022   -0.03974   -0.03276
 25 Pd    0.02581   -0.07055    0.07616
 26 Pd   -0.04942    0.01634   -0.08008
 27 Pd   -0.08069   -0.04477   -0.10094
 28 Pd    0.03250   -0.07543   -0.12660
 29 Pd   -0.07320   -0.03440   -0.04815
 30 Pd    0.06576    0.07030   -0.01081
 31 Pd    0.07041    0.00982    0.09036
 32 Pd    0.02615   -0.05754    0.09179
 33 Pd    0.01495   -0.01814   -0.00399
 34 Pd    0.09001   -0.00023   -0.06023
 35 Pd    0.03719   -0.01535    0.10878
 36 Pd   -0.06190   -0.01339   -0.04674
 37 Pd   -0.03765    0.01897   -0.15950
 38 Au   -0.08238   -0.06094   -0.13645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293880    0.023036   10.089621    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086750    2.200732   10.128085    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629406    4.017988   10.826218    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788151    1.814859   10.911808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292349    3.667304   11.654162    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469862    1.459116   11.645317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956311    3.300880   12.544595    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186469    1.117521   12.522439    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660707    2.939492   13.357213    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872757    0.740146   13.352495    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386968    2.594469   14.163246    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.561181    0.356878   14.158432    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106315    2.199773   14.994741    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.302108   -0.015975   15.001037    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771084    1.843251   15.824033    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565168    4.049702   15.813314    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469232    1.470633   16.639735    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302616    3.672838   16.629552    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230296    1.120510   17.477307    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985055    3.298695   17.475651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909815    0.726989   18.252611    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661941    2.925741   18.240660    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553553    0.361932   19.059256    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382714    2.603268   19.120689    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850090    4.363991   10.030678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690008    6.607110   10.086263    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369168    6.238613   10.869575    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034553    5.830031   11.663639    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775812    5.499719   12.546967    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469895    5.136227   13.355760    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195599    4.756343   14.172256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688039    6.594754   14.997296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878607    4.370547   14.992007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369819    6.222671   15.819931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081091    5.834328   16.622035    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788580    5.484011   17.476341    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472384    5.133058   18.238029    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166000    4.763669   19.020561    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959664    6.934013   19.051300    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:55:09  -113.904777  -2.25
iter:   2 03:55:54  -124.426104  -1.93  -2.20
iter:   3 03:56:40  -113.362184  -2.36  -1.72
iter:   4 03:57:25  -112.861998  -2.99  -2.43
iter:   5 03:58:10  -112.851509  -3.85  -2.98
iter:   6 03:58:56  -112.846605c -4.18  -3.03
iter:   7 03:59:40  -112.842549c -4.74  -3.13
iter:   8 04:00:24  -112.839751c -4.62  -3.25
iter:   9 04:01:12  -112.842822c -5.27  -3.46
iter:  10 04:01:57  -112.839668c -5.28  -3.34
iter:  11 04:02:44  -112.839110c -5.58  -3.53
iter:  12 04:03:29  -112.839307c -5.39  -3.69
iter:  13 04:04:14  -112.839255c -5.92  -3.79
iter:  14 04:05:02  -112.839139c -5.92  -3.90
iter:  15 04:05:46  -112.838991c -6.32  -4.08c
iter:  16 04:06:32  -112.838990c -6.44  -3.91
iter:  17 04:07:18  -112.838926c -6.74  -4.13c
iter:  18 04:08:05  -112.838891c -6.75  -4.22c
iter:  19 04:08:50  -112.838847c -7.01  -4.32c
iter:  20 04:09:37  -112.838838c -7.16  -4.42c
iter:  21 04:10:23  -112.838850c -7.32  -4.65c
iter:  22 04:11:09  -112.838857c -7.55c -4.95c

Converged after 22 iterations.

Dipole moment: (-1.139220, 0.389005, -0.037396) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.724971
Potential:      +28.465432
External:        +0.000000
XC:             +59.277781
Entropy (-ST):   -2.164853
Local:           -2.774672
--------------------------
Free energy:   -113.921284
Extrapolated:  -112.838857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47631    1.43978
  0   291     -0.45250    1.33897
  0   292     -0.40608    1.12023
  0   293     -0.39031    1.04195

  1   290     -0.43790    1.27281
  1   291     -0.41790    1.17800
  1   292     -0.40613    1.12046
  1   293     -0.36880    0.93450


Fermi level: -0.38192

No gap

Forces in eV/Ang:
  0 Au    0.09407    0.00355    0.03142
  1 Pd    0.05271   -0.01419    0.07540
  2 Au   -0.02025   -0.02654   -0.10047
  3 Pd    0.01110    0.04117    0.04996
  4 Pd   -0.06698    0.00179   -0.04046
  5 Pd   -0.02081    0.02065   -0.02661
  6 Pd   -0.00011    0.06936    0.03676
  7 Pd   -0.08490   -0.02009    0.11091
  8 Pd    0.03985   -0.00353   -0.04000
  9 Pd    0.00270    0.00217    0.06230
 10 Au   -0.00837    0.03462   -0.05380
 11 Au   -0.00817    0.01346   -0.03831
 12 Pd   -0.05171   -0.00580    0.06002
 13 Au    0.05180    0.00698    0.00629
 14 Pd    0.05092   -0.03904   -0.01229
 15 Pd    0.03181   -0.04508   -0.02787
 16 Pd    0.06226    0.02296    0.03277
 17 Pd   -0.01768   -0.08187   -0.05820
 18 Pd    0.01599    0.03127    0.06495
 19 Pd    0.02468    0.02617    0.09676
 20 Pd    0.00138   -0.00655    0.05413
 21 Pd    0.03172   -0.01469    0.03882
 22 Pd    0.00727    0.04179   -0.03081
 23 Au   -0.06224   -0.01307    0.03493
 24 Au    0.05500    0.00463   -0.00614
 25 Pd   -0.02358   -0.05666    0.04403
 26 Pd   -0.02360    0.00892   -0.00344
 27 Pd   -0.01240    0.00553   -0.04480
 28 Pd   -0.05109   -0.02480   -0.04265
 29 Pd    0.03532   -0.02769   -0.06374
 30 Pd   -0.04182   -0.00386   -0.03864
 31 Pd   -0.06183   -0.02174    0.02119
 32 Pd    0.00946    0.06474    0.03440
 33 Pd    0.07143   -0.03119   -0.07221
 34 Pd    0.06787    0.03183   -0.09762
 35 Pd   -0.00507    0.01759    0.05705
 36 Pd   -0.02175   -0.03258   -0.00162
 37 Pd   -0.05284    0.02027   -0.05926
 38 Au   -0.08096   -0.00195   -0.06770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.313365    0.028968   10.099866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098024    2.199134   10.154062    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633550    4.011640   10.795721    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790005    1.818795   10.926120    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284217    3.668893   11.633232    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462532    1.461259   11.627968    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954061    3.315185   12.553839    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171812    1.117454   12.542148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.661945    2.940886   13.351643    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.866553    0.742302   13.364189    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384268    2.598401   14.154556    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.561517    0.360702   14.152242    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104428    2.197537   15.007557    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.308635   -0.012354   15.004764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774218    1.839683   15.827206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564569    4.046851   15.811790    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478053    1.474928   16.646351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304551    3.659501   16.622412    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.244724    1.131068   17.497095    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992900    3.303580   17.500407    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913380    0.724461   18.259366    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660171    2.922281   18.242182    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547106    0.368496   19.049415    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372441    2.609363   19.135953    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856505    4.357958   10.022409    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691719    6.598218   10.098296    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361780    6.242181   10.863037    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023295    5.824027   11.646299    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771116    5.493924   12.539209    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469824    5.132040   13.346278    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195024    4.757435   14.167392    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685603    6.592003   15.005877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882458    4.373577   15.001706    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378735    6.216572   15.811948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095399    5.834513   16.605492    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792760    5.484128   17.494229    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464889    5.128459   18.232295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155152    4.767465   18.996321    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942855    6.927090   19.031634    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:12:18  -113.207820  -2.25
iter:   2 04:13:04  -115.810378  -2.47  -2.44
iter:   3 04:13:48  -113.064761  -2.80  -2.00
iter:   4 04:14:33  -112.881737  -3.59  -2.61
iter:   5 04:15:20  -112.880846c -4.06  -3.09
iter:   6 04:16:05  -112.873994c -4.47  -3.08
iter:   7 04:16:51  -112.873220c -4.56  -3.26
iter:   8 04:17:32  -112.872540c -4.93  -3.39
iter:   9 04:18:18  -112.873999c -5.13  -3.54
iter:  10 04:19:04  -112.872467c -5.40  -3.53
iter:  11 04:19:50  -112.871894c -5.57  -3.60
iter:  12 04:20:33  -112.871823c -5.75  -3.83
iter:  13 04:21:19  -112.871706c -6.17  -3.96
iter:  14 04:22:05  -112.871660c -6.10  -4.05c
iter:  15 04:22:50  -112.871509c -6.45  -4.14c
iter:  16 04:23:35  -112.871626c -6.85  -4.24c
iter:  17 04:24:18  -112.871542c -6.87  -4.19c
iter:  18 04:25:04  -112.871598c -6.79  -4.33c
iter:  19 04:25:50  -112.871610c -7.38  -4.49c
iter:  20 04:26:34  -112.871601c -7.23  -4.56c
iter:  21 04:27:19  -112.871622c -7.33  -4.66c
iter:  22 04:28:05  -112.871593c -7.85c -4.86c

Converged after 22 iterations.

Dipole moment: (-1.132716, 0.264051, -0.022193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.969506
Potential:      +28.621546
External:        +0.000000
XC:             +59.319634
Entropy (-ST):   -2.155026
Local:           -2.765754
--------------------------
Free energy:   -113.949106
Extrapolated:  -112.871593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.48227    1.43811
  0   291     -0.45998    1.34385
  0   292     -0.41334    1.12460
  0   293     -0.39512    1.03417

  1   290     -0.44413    1.27218
  1   291     -0.42099    1.16209
  1   292     -0.41085    1.11236
  1   293     -0.37376    0.92749


Fermi level: -0.38829

No gap

Forces in eV/Ang:
  0 Au    0.05818   -0.00998   -0.00220
  1 Pd    0.04310   -0.01675    0.02901
  2 Au   -0.03077   -0.00949   -0.03592
  3 Pd   -0.02591    0.01711    0.01364
  4 Pd   -0.04553   -0.02118    0.01496
  5 Pd    0.02241   -0.00254    0.01529
  6 Pd   -0.01771   -0.00762    0.04191
  7 Pd   -0.00476    0.00137    0.04065
  8 Pd    0.02674    0.01998   -0.01256
  9 Pd   -0.00650    0.00092    0.03755
 10 Au   -0.01483    0.01977   -0.03365
 11 Au    0.01790   -0.00441   -0.02798
 12 Pd   -0.00660    0.04617    0.04662
 13 Au   -0.00282   -0.01268   -0.01809
 14 Pd    0.03671   -0.02604   -0.00840
 15 Pd    0.03829   -0.03810   -0.03616
 16 Pd    0.05071   -0.00316   -0.02004
 17 Pd   -0.01323   -0.01480   -0.02730
 18 Pd   -0.02796    0.01447    0.01682
 19 Pd    0.01123    0.01622    0.01774
 20 Pd    0.00508   -0.01214    0.03134
 21 Pd    0.04458    0.00284    0.04611
 22 Pd    0.01528   -0.00633   -0.01402
 23 Au   -0.03310   -0.01638   -0.00223
 24 Au    0.03054    0.01569    0.00695
 25 Pd   -0.02318    0.00362    0.02830
 26 Pd   -0.00796   -0.00281    0.01528
 27 Pd    0.01503    0.03324    0.01068
 28 Pd   -0.02586   -0.00615    0.00366
 29 Pd    0.00493    0.01377   -0.07065
 30 Pd   -0.03482    0.00179   -0.05446
 31 Pd   -0.02209   -0.03630    0.00494
 32 Pd    0.00679    0.01088    0.00313
 33 Pd    0.03700   -0.01948   -0.04958
 34 Pd   -0.01052    0.00259   -0.06136
 35 Pd   -0.00664    0.01073    0.00529
 36 Pd    0.02787   -0.01232   -0.00367
 37 Pd   -0.06843    0.01153   -0.00463
 38 Au   -0.06043    0.03249    0.02278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.327683    0.030619   10.103678    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107625    2.196619   10.168607    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632229    4.008196   10.778953    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787026    1.821518   10.933498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276585    3.666788   11.625692    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462581    1.461148   11.622093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950544    3.318887   12.562836    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166838    1.118416   12.553573    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664641    2.944550   13.348568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862061    0.743498   13.372833    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380917    2.600844   14.147729    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.565282    0.361906   14.146945    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104766    2.202812   15.018217    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.308723   -0.011879   15.003873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778641    1.835956   15.828350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568027    4.042099   15.807318    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487189    1.475699   16.645403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304518    3.653800   16.617521    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247845    1.137370   17.507206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997621    3.307286   17.511889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915928    0.721711   18.264861    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663892    2.921493   18.247601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545442    0.369331   19.043598    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365150    2.610899   19.142290    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861858    4.356741   10.019358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690466    6.596262   10.106753    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357731    6.243280   10.861629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019882    5.825182   11.640496    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767486    5.490823   12.536949    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468637    5.132818   13.334191    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191992    4.758754   14.158994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684251    6.586575   15.010414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885052    4.373627   15.006015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385410    6.212047   15.804090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098725    5.833661   16.592516    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794315    5.484866   17.502047    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465590    5.125745   18.228774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142307    4.770204   18.985275    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.929078    6.927907   19.027097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:29:15  -112.925786  -2.71
iter:   2 04:30:00  -113.227801  -3.35  -2.88
iter:   3 04:30:45  -112.910707  -3.66  -2.45
iter:   4 04:31:30  -112.885393  -4.37  -2.93
iter:   5 04:32:17  -112.884174c -4.78  -3.32
iter:   6 04:33:02  -112.883733c -4.86  -3.41
iter:   7 04:33:48  -112.883709c -5.07  -3.57
iter:   8 04:34:34  -112.883610c -5.49  -3.72
iter:   9 04:35:20  -112.883006c -5.51  -3.82
iter:  10 04:36:06  -112.884224c -5.80  -3.97
iter:  11 04:36:52  -112.882924c -6.10  -3.68
iter:  12 04:37:38  -112.882882c -6.43  -4.17c
iter:  13 04:38:23  -112.882861c -6.48  -4.31c
iter:  14 04:39:09  -112.882891c -6.75  -4.48c
iter:  15 04:39:57  -112.882905c -7.08  -4.60c
iter:  16 04:40:41  -112.882923c -7.37  -4.67c
iter:  17 04:41:26  -112.882908c -7.54c -4.73c

Converged after 17 iterations.

Dipole moment: (-1.004420, 0.128022, -0.006675) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.675404
Potential:      +28.347171
External:        +0.000000
XC:             +59.276542
Entropy (-ST):   -2.150394
Local:           -2.756021
--------------------------
Free energy:   -113.958105
Extrapolated:  -112.882908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.48599    1.44054
  0   291     -0.46355    1.34584
  0   292     -0.41716    1.12803
  0   293     -0.39784    1.03214

  1   290     -0.44737    1.27271
  1   291     -0.42195    1.15154
  1   292     -0.41337    1.10934
  1   293     -0.37690    0.92758


Fermi level: -0.39141

No gap

Forces in eV/Ang:
  0 Au    0.01994   -0.00603   -0.00658
  1 Pd    0.01338    0.00020    0.00654
  2 Au   -0.01801   -0.01187   -0.00750
  3 Pd   -0.00373   -0.00464    0.01474
  4 Pd   -0.00808   -0.01531    0.01399
  5 Pd    0.01806   -0.01225    0.00836
  6 Pd   -0.01131   -0.01749    0.01170
  7 Pd    0.02185    0.00704    0.00227
  8 Pd    0.00317   -0.00051   -0.00962
  9 Pd    0.00622    0.00995    0.02129
 10 Au    0.00940    0.01766   -0.01249
 11 Au   -0.00979    0.00602   -0.02566
 12 Pd   -0.00592    0.01736    0.03328
 13 Au    0.02366   -0.00449   -0.01101
 14 Pd    0.02640   -0.01259    0.01587
 15 Pd    0.02154   -0.01436   -0.00791
 16 Pd    0.01481   -0.00804   -0.01597
 17 Pd   -0.00539    0.01403   -0.01335
 18 Pd   -0.02361   -0.01174   -0.00623
 19 Pd    0.01007    0.00949   -0.00149
 20 Pd    0.00247   -0.00288   -0.00177
 21 Pd    0.02577    0.00483    0.01268
 22 Pd    0.00815   -0.01069   -0.02137
 23 Au   -0.01726   -0.01524   -0.01614
 24 Au   -0.00058    0.01452    0.02225
 25 Pd   -0.00037    0.01697    0.02092
 26 Pd    0.00294    0.00115    0.01019
 27 Pd    0.02529    0.00960    0.00525
 28 Pd   -0.02093    0.00394    0.01685
 29 Pd   -0.00181    0.02179   -0.04420
 30 Pd   -0.02794   -0.01012   -0.04082
 31 Pd   -0.01490   -0.01139    0.00859
 32 Pd    0.00591   -0.00238   -0.00083
 33 Pd   -0.00172   -0.00378   -0.02783
 34 Pd   -0.01762   -0.01055    0.00927
 35 Pd   -0.01305    0.00772   -0.01135
 36 Pd    0.00966   -0.00037   -0.02073
 37 Pd   -0.02998    0.00820    0.00924
 38 Au   -0.03632    0.01336    0.02281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.335163    0.030744   10.104493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112439    2.196037   10.174971    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629689    4.005385   10.771704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786071    1.821723   10.938455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273368    3.664365   11.623803    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464468    1.459491   11.620502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948098    3.318506   12.567092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167524    1.119640   12.558027    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665714    2.945485   13.346026    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861049    0.745393   13.378535    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380940    2.602887   14.143999    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.565880    0.363830   14.141991    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104113    2.206048   15.026284    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.311412   -0.011262   15.002309    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783265    1.833291   15.831338    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571447    4.039049   15.805351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492087    1.474926   16.643024    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304029    3.653449   16.614343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246555    1.138077   17.510329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000845    3.309811   17.516284    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917211    0.720448   18.266132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667870    2.921765   18.250465    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545501    0.368477   19.038487    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360443    2.609751   19.142821    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863482    4.357933   10.021190    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690441    6.597387   10.112654    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356567    6.243959   10.861865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021584    5.826183   11.638461    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763827    5.489900   12.537606    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467510    5.135672   13.324545    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187897    4.758198   14.151102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682359    6.583721   15.013673    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886824    4.372905   15.007933    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387075    6.210129   15.798117    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098191    5.831929   16.589848    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793304    5.485983   17.503740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466352    5.124826   18.224450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134485    4.772259   18.981892    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.919601    6.929213   19.027500    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:42:36  -112.895625  -3.20
iter:   2 04:43:24  -112.929133  -3.98  -3.18
iter:   3 04:44:09  -112.898804c -4.31  -2.84
iter:   4 04:44:53  -112.887109c -4.97  -3.17
iter:   5 04:45:40  -112.886879c -5.33  -3.56
iter:   6 04:46:26  -112.886929c -5.37  -3.63
iter:   7 04:47:12  -112.886956c -5.59  -3.80
iter:   8 04:47:58  -112.886861c -6.01  -3.95
iter:   9 04:48:44  -112.887069c -6.08  -4.05c
iter:  10 04:49:29  -112.886557c -6.34  -3.95
iter:  11 04:50:16  -112.886565c -6.64  -4.25c
iter:  12 04:51:01  -112.886538c -6.84  -4.38c
iter:  13 04:51:45  -112.886543c -6.97  -4.53c
iter:  14 04:52:32  -112.886570c -7.26  -4.68c
iter:  15 04:53:19  -112.886580c -7.50c -4.76c

Converged after 15 iterations.

Dipole moment: (-0.800364, 0.034723, 0.003733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.151390
Potential:      +27.902927
External:        +0.000000
XC:             +59.191370
Entropy (-ST):   -2.148831
Local:           -2.755071
--------------------------
Free energy:   -113.960995
Extrapolated:  -112.886580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.48723    1.44229
  0   291     -0.46482    1.34788
  0   292     -0.41829    1.12961
  0   293     -0.39868    1.03231

  1   290     -0.44806    1.27217
  1   291     -0.42192    1.14742
  1   292     -0.41370    1.10698
  1   293     -0.37811    0.92958


Fermi level: -0.39222

No gap

Forces in eV/Ang:
  0 Au   -0.00003   -0.00191   -0.00928
  1 Pd    0.00048    0.01109   -0.00934
  2 Au   -0.00006   -0.00635    0.00713
  3 Pd    0.00581   -0.00458    0.00644
  4 Pd    0.00250   -0.00012   -0.00138
  5 Pd    0.01345   -0.00509   -0.00183
  6 Pd    0.00154   -0.01160    0.00720
  7 Pd    0.02223    0.00577   -0.00706
  8 Pd   -0.00202    0.00760    0.00524
  9 Pd   -0.00226    0.00994    0.02340
 10 Au    0.00444    0.00930    0.00022
 11 Au    0.00019    0.00509   -0.00274
 12 Pd    0.01108    0.00282    0.01405
 13 Au   -0.00189   -0.01215    0.00761
 14 Pd    0.00425    0.00153    0.01092
 15 Pd    0.00252    0.00176   -0.01066
 16 Pd    0.00031   -0.01024   -0.01818
 17 Pd    0.00184    0.01343    0.00220
 18 Pd   -0.01242   -0.00863   -0.00338
 19 Pd   -0.00125   -0.00515   -0.00520
 20 Pd   -0.00293    0.00487   -0.01239
 21 Pd    0.00476    0.00443   -0.00557
 22 Pd   -0.00925   -0.00684   -0.02056
 23 Au    0.00248   -0.00070   -0.01749
 24 Au   -0.01160    0.00151    0.01912
 25 Pd    0.01250    0.00786    0.01813
 26 Pd    0.00570   -0.01128   -0.00158
 27 Pd    0.01093   -0.00447    0.00460
 28 Pd    0.00270    0.00007    0.01937
 29 Pd   -0.01634    0.00667   -0.01001
 30 Pd    0.00175    0.01103   -0.00760
 31 Pd    0.00567   -0.00020    0.00106
 32 Pd   -0.00429   -0.01094   -0.00373
 33 Pd   -0.01249    0.00356   -0.02255
 34 Pd   -0.01060   -0.01195    0.00102
 35 Pd   -0.00872    0.00443   -0.01169
 36 Pd   -0.00300    0.00478   -0.01879
 37 Pd   -0.01326   -0.00916    0.01561
 38 Au   -0.00982    0.00459    0.01823

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.641    20.641   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.603    93.603   1.5% ||
Hamiltonian:                                13.185     0.088   0.0% |
 Atomic:                                     1.785     0.795   0.0% |
  XC Correction:                             0.990     0.990   0.0% |
 Calculate atomic Hamiltonians:              7.049     7.049   0.1% |
 Communicate:                                0.093     0.093   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.117     4.117   0.1% |
LCAO initialization:                        63.797     0.403   0.0% |
 LCAO eigensolver:                           5.155     0.004   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.428     0.428   0.0% |
  Orbital Layouts:                           0.408     0.408   0.0% |
  Potential matrix:                          4.212     4.212   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              57.003    57.003   0.9% |
 Set positions (LCAO WFS):                   1.236     0.242   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.494     0.494   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                5938.467   372.708   6.0% |-|
 Davidson:                                4791.306   899.467  14.6% |-----|
  Apply H:                                 513.853   501.143   8.1% |--|
   HMM T:                                   12.710    12.710   0.2% |
  Subspace diag:                           846.337     0.046   0.0% |
   calc_h_matrix:                          625.274   126.460   2.1% ||
    Apply H:                               498.814   485.633   7.9% |--|
     HMM T:                                 13.181    13.181   0.2% |
   diagonalize:                             16.575    16.575   0.3% |
   rotate_psi:                             204.443   204.443   3.3% ||
  calc. matrices:                         1786.209   766.977  12.4% |----|
   Apply H:                               1019.232   994.075  16.1% |-----|
    HMM T:                                  25.157    25.157   0.4% |
  diagonalize:                             403.914   403.914   6.6% |--|
  rotate_psi:                              341.525   341.525   5.5% |-|
 Density:                                  473.820     0.008   0.0% |
  Atomic density matrices:                   2.530     2.530   0.0% |
  Mix:                                     187.144   187.144   3.0% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          284.037   284.029   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              281.832     2.108   0.0% |
  Atomic:                                   47.871    26.972   0.4% |
   XC Correction:                           20.899    20.899   0.3% |
  Calculate atomic Hamiltonians:           143.411   143.411   2.3% ||
  Communicate:                               1.710     1.710   0.0% |
  Poisson:                                   1.057     1.057   0.0% |
  XC 3D grid:                               85.675    85.675   1.4% ||
 Orthonormalize:                            18.801     0.004   0.0% |
  calc_s_matrix:                             2.786     2.786   0.0% |
  inverse-cholesky:                          0.323     0.323   0.0% |
  projections:                              10.743    10.743   0.2% |
  rotate_psi_s:                              4.945     4.945   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.718    30.718   0.5% |
-------------------------------------------------------------------
Total:                                              6160.949 100.0%

Memory usage: 956.11 MiB
Date: Mon Mar 27 04:53:34 2023
