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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 02:29:36 2023
Arch:   x86_64
Pid:    87550
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: 173.90 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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Au             Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Au                   
              Au    Pd       Au    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au    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)

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 02:31:40  -141.525393
iter:   2 02:32:25  -134.402492  -1.28  -1.20
iter:   3 02:33:10  -138.554135  -1.56  -1.25
iter:   4 02:33:56  -130.299273  -1.42  -1.24
iter:   5 02:34:43  -122.183846  -0.69  -1.30
iter:   6 02:35:28  -117.610533  -1.31  -1.59
iter:   7 02:36:13  -112.009685  -1.87  -1.78
iter:   8 02:36:58  -110.281351  -2.07  -1.84
iter:   9 02:37:44  -109.875713  -2.29  -1.92
iter:  10 02:38:29  -109.828730  -2.27  -2.03
iter:  11 02:39:15  -109.584354  -3.02  -2.12
iter:  12 02:40:02  -109.485806  -2.98  -2.14
iter:  13 02:40:48  -109.315291c -3.28  -2.17
iter:  14 02:41:34  -109.227516c -3.30  -2.25
iter:  15 02:42:19  -109.182700c -3.23  -2.36
iter:  16 02:43:05  -109.100625c -3.50  -2.46
iter:  17 02:43:51  -109.080054c -3.30  -2.64
iter:  18 02:44:29  -109.037150c -3.69  -2.77
iter:  19 02:45:02  -109.036830c -4.32  -3.00
iter:  20 02:45:34  -109.032657c -4.75  -3.07
iter:  21 02:46:07  -109.029629c -4.54  -3.11
iter:  22 02:46:38  -109.028822c -5.00  -3.28
iter:  23 02:47:11  -109.031765c -5.28  -3.37
iter:  24 02:47:43  -109.028109c -5.41  -3.36
iter:  25 02:48:15  -109.028559c -5.56  -3.46
iter:  26 02:48:46  -109.028419c -5.71  -3.68
iter:  27 02:49:18  -109.027938c -5.82  -3.82
iter:  28 02:49:50  -109.027928c -6.41  -3.99
iter:  29 02:50:23  -109.027717c -6.31  -3.99
iter:  30 02:50:54  -109.027626c -6.70  -4.07c
iter:  31 02:51:26  -109.028279c -6.88  -4.14c
iter:  32 02:51:58  -109.027851c -6.86  -4.10c
iter:  33 02:52:29  -109.027939c -7.21  -4.33c
iter:  34 02:53:01  -109.027951c -7.13  -4.43c
iter:  35 02:53:31  -109.027918c -7.45c -4.54c

Converged after 35 iterations.

Dipole moment: (0.764263, 0.543772, -0.051041) |e|*Ang

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

Kinetic:       -184.395067
Potential:      +24.124777
External:        +0.000000
XC:             +54.990427
Entropy (-ST):   -2.120851
Local:           -2.687630
--------------------------
Free energy:   -110.088343
Extrapolated:  -109.027918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49307    1.47224
  0   283     -0.48156    1.42633
  0   284     -0.44586    1.27006
  0   285     -0.40249    1.05999

  1   282     -0.45617    1.31715
  1   283     -0.42271    1.15981
  1   284     -0.41048    1.09967
  1   285     -0.38230    0.95913


Fermi level: -0.39048

No gap

Forces in eV/Ang:
  0 Pd    0.31750    0.12702    0.33547
  1 Pd   -0.04970   -0.12291    0.36563
  2 Pd    0.26752    0.32342   -0.09396
  3 Au   -0.12272   -0.30373   -0.62564
  4 Pd   -0.09230    0.01264   -0.19758
  5 Au    0.25566    0.04265   -0.77140
  6 Pd   -0.33259   -0.02628    0.06546
  7 Pd    0.09315    0.10996   -0.17513
  8 Au    0.01797    0.22761    0.41599
  9 Pd   -0.08842   -0.31676    0.11004
 10 Pd    0.10868    0.10864    0.26605
 11 Pd   -0.08876   -0.18305    0.40320
 12 Au   -0.03152   -0.01468   -0.04809
 13 Pd   -0.05072   -0.09037    0.20053
 14 Pd   -0.00692   -0.17694   -0.00712
 15 Pd    0.23754    0.05934   -0.16896
 16 Pd    0.19310   -0.13326   -0.08002
 17 Pd    0.02431    0.05658    0.17419
 18 Pd   -0.05569    0.07501    0.31728
 19 Pd   -0.15904   -0.01290    0.32305
 20 Pd    0.01600   -0.08135   -0.05362
 21 Au   -0.04687   -0.14469    0.45301
 22 Pd    0.06762   -0.11629   -0.23965
 23 Pd    0.02782    0.02208   -0.40884
 24 Au    0.00392    0.01649   -0.47482
 25 Pd   -0.00690    0.01886    0.09351
 26 Pd   -0.26095   -0.23707    0.02782
 27 Au   -0.26334   -0.22290   -0.24876
 28 Pd    0.16813    0.22500    0.23760
 29 Pd    0.12040    0.17026    0.04298
 30 Pd   -0.14580    0.10485    0.10448
 31 Pd    0.09027   -0.04421   -0.10019
 32 Pd   -0.07984    0.15994   -0.12622
 33 Pd    0.05031   -0.01181   -0.04081
 34 Pd   -0.01765    0.12847    0.19287
 35 Au   -0.12995    0.26927    0.38651
 36 Pd    0.25627    0.07573   -0.05903
 37 Pd   -0.28281   -0.09673   -0.61442

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311399    0.012702   10.102561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069512    2.185921   10.105577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614152    4.062397   10.878843    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.780295    1.801470   10.825675    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270419    3.664951   11.687707    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.510382    1.469739   11.630324    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938639    3.294690   12.533235    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186381    1.110102   12.509177    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691781    2.953710   13.387514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886309    0.701061   13.356919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393100    2.575444   14.191745    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578524    0.348063   14.205460    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071329    2.196744   14.979556    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274577   -0.009037   15.004418    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791875    1.814149   15.802878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611154    4.035989   15.786695    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504126    1.452149   16.614814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282080    3.669344   16.640235    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171496    1.106607   17.473769    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955993    3.296028   17.474346    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896751    0.724603   18.255905    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.685297    2.916480   18.306567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594162    0.354740   19.056527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385015    2.566789   19.039608    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869706    4.398073   10.021532    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663457    6.596522   10.078364    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356138    6.204560   10.891021    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.048147    5.839609   11.682588    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.783543    5.518030   12.550449    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496857    5.146188   13.350213    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162485    4.773278   14.175588    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673174    6.590215   14.974347    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861330    4.412418   14.971743    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387264    6.227086   15.799510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072717    5.874745   16.642103    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.753735    5.522457   17.480692    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510444    5.136735   18.255363    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148785    4.753120   19.019050    ( 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 02:54:22  -118.417667  -1.41
iter:   2 02:54:56  -162.967007  -0.95  -1.72
iter:   3 02:55:29  -115.675510  -1.62  -1.35
iter:   4 02:56:04  -110.339399  -2.07  -1.89
iter:   5 02:56:38  -109.582249  -2.65  -2.28
iter:   6 02:57:11  -109.458980  -2.95  -2.45
iter:   7 02:57:44  -109.450056c -3.40  -2.51
iter:   8 02:58:19  -109.366854c -3.87  -2.55
iter:   9 02:58:53  -109.336798c -3.53  -2.71
iter:  10 02:59:27  -109.324179c -3.99  -2.85
iter:  11 03:00:01  -109.320564c -4.58  -3.02
iter:  12 03:00:35  -109.317292c -4.57  -3.10
iter:  13 03:01:09  -109.316667c -4.63  -3.23
iter:  14 03:01:42  -109.320690c -5.08  -3.43
iter:  15 03:02:27  -109.316858c -5.31  -3.39
iter:  16 03:03:17  -109.316665c -5.14  -3.45
iter:  17 03:04:07  -109.316945c -5.54  -3.77
iter:  18 03:04:56  -109.316646c -6.14  -3.86
iter:  19 03:05:48  -109.316557c -6.27  -3.90
iter:  20 03:06:38  -109.316289c -6.31  -4.01c
iter:  21 03:07:27  -109.316683c -6.74  -4.12c
iter:  22 03:08:16  -109.316157c -6.77  -4.02c
iter:  23 03:09:07  -109.316300c -6.82  -4.18c
iter:  24 03:09:58  -109.316198c -6.88  -4.33c
iter:  25 03:10:48  -109.316292c -7.18  -4.53c
iter:  26 03:11:38  -109.316254c -7.44c -4.58c

Converged after 26 iterations.

Dipole moment: (-0.019731, -0.243654, 0.048872) |e|*Ang

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

Kinetic:       -190.610143
Potential:      +29.267498
External:        +0.000000
XC:             +55.786686
Entropy (-ST):   -2.113863
Local:           -2.703364
--------------------------
Free energy:   -110.373185
Extrapolated:  -109.316254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50320    1.46056
  0   283     -0.48982    1.40626
  0   284     -0.45317    1.24290
  0   285     -0.42117    1.08763

  1   282     -0.45921    1.27111
  1   283     -0.43362    1.14898
  1   284     -0.42271    1.09525
  1   285     -0.39504    0.95723


Fermi level: -0.40360

No gap

Forces in eV/Ang:
  0 Pd    0.26411    0.01709    0.09291
  1 Pd   -0.00487    0.00990    0.14233
  2 Pd   -0.07416    0.01132    0.02698
  3 Au    0.12783    0.02722   -0.11687
  4 Pd   -0.11801   -0.01650   -0.07211
  5 Au   -0.19748    0.08536   -0.22295
  6 Pd    0.08883    0.02833   -0.05392
  7 Pd   -0.11505   -0.03076    0.13716
  8 Au    0.01367   -0.17329   -0.25217
  9 Pd    0.09966    0.10055   -0.07342
 10 Pd    0.01808   -0.06824   -0.06376
 11 Pd    0.08333    0.09534   -0.11187
 12 Au    0.00977   -0.01462    0.12197
 13 Pd   -0.00180   -0.02820   -0.01464
 14 Pd   -0.02434    0.06140    0.14103
 15 Pd   -0.01656    0.05401    0.23416
 16 Pd    0.01190    0.03235   -0.02954
 17 Pd    0.06639   -0.02183   -0.09134
 18 Pd    0.06728    0.03333    0.15822
 19 Pd    0.05575   -0.02429    0.11803
 20 Pd   -0.00401   -0.04323   -0.04747
 21 Au   -0.05246    0.05284    0.10237
 22 Pd    0.04213   -0.00718   -0.12957
 23 Pd   -0.02857   -0.02196   -0.20208
 24 Au    0.08187   -0.09192   -0.10541
 25 Pd   -0.00073   -0.07191    0.04269
 26 Pd   -0.04965    0.06094    0.01442
 27 Au   -0.08405   -0.00781   -0.08120
 28 Pd   -0.12955   -0.01977   -0.05150
 29 Pd    0.08988   -0.02686    0.00558
 30 Pd   -0.02918    0.00614    0.06498
 31 Pd   -0.03572   -0.02144    0.15550
 32 Pd   -0.08377    0.05580    0.15998
 33 Pd    0.01213   -0.01800    0.04913
 34 Pd    0.10864    0.03360    0.06989
 35 Au    0.00741   -0.03805    0.19183
 36 Pd   -0.06513    0.02632   -0.07532
 37 Pd   -0.13469   -0.05044   -0.26528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347556    0.017408   10.120252    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067871    2.184281   10.129385    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611925    4.070832   10.879727    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791653    1.797720   10.798896    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255365    3.663414   11.675371    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494304    1.480092   11.588617    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941036    3.297228   12.528749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175774    1.109157   12.520398    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693687    2.939674   13.368973    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895326    0.705101   13.351274    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397507    2.570339   14.190631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585733    0.354501   14.202093    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071706    2.194807   14.991927    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273251   -0.014153   15.007261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789039    1.816983   15.818259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614607    4.043259   15.808741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509729    1.452752   16.609781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289935    3.668196   16.634042    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177671    1.111946   17.498252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.958602    3.293064   17.494530    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896665    0.718032   18.249482    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678475    2.919088   18.327913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600306    0.351366   19.036925    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382486    2.564860   19.008257    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878815    4.388311    9.999366    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663222    6.589018   10.085146    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344869    6.206007   10.893228    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.033034    5.833795   11.668113    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773004    5.520851   12.550055    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509436    5.147011   13.351783    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156030    4.776284   14.185069    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671243    6.586870   14.989255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850325    4.422121   14.986566    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389718    6.224841   15.804016    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084295    5.881302   16.654089    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.751664    5.524248   17.510418    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508962    5.141318   18.245752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127659    4.745412   18.976167    ( 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 03:12:55  -112.930701  -1.96
iter:   2 03:13:45  -136.281337  -1.35  -1.92
iter:   3 03:14:35  -112.276504  -1.96  -1.53
iter:   4 03:15:26  -109.796012  -2.49  -2.09
iter:   5 03:16:17  -109.502581  -3.15  -2.52
iter:   6 03:17:09  -109.485288  -3.61  -2.73
iter:   7 03:17:59  -109.421404c -3.90  -2.74
iter:   8 03:18:50  -109.415232c -4.49  -3.00
iter:   9 03:19:42  -109.412499c -4.32  -3.07
iter:  10 03:20:31  -109.408674c -4.63  -3.21
iter:  11 03:21:22  -109.408946c -5.35  -3.36
iter:  12 03:22:13  -109.417002c -4.95  -3.41
iter:  13 03:23:04  -109.407128c -5.04  -3.08
iter:  14 03:23:55  -109.407119c -5.46  -3.63
iter:  15 03:24:44  -109.406816c -5.80  -3.69
iter:  16 03:25:35  -109.406887c -5.97  -3.85
iter:  17 03:26:26  -109.406697c -6.05  -4.07c
iter:  18 03:27:16  -109.406821c -6.49  -4.21c
iter:  19 03:28:06  -109.406843c -6.87  -4.34c
iter:  20 03:28:56  -109.406718c -6.95  -4.40c
iter:  21 03:29:44  -109.406967c -7.12  -4.38c
iter:  22 03:30:25  -109.406849c -7.20  -4.47c
iter:  23 03:31:04  -109.406826c -7.58c -4.69c

Converged after 23 iterations.

Dipole moment: (0.354829, -0.195435, 0.046491) |e|*Ang

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

Kinetic:       -191.967952
Potential:      +30.318951
External:        +0.000000
XC:             +55.972052
Entropy (-ST):   -2.102905
Local:           -2.678425
--------------------------
Free energy:   -110.458279
Extrapolated:  -109.406826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51337    1.46305
  0   283     -0.49722    1.39729
  0   284     -0.46176    1.23847
  0   285     -0.43157    1.09192

  1   282     -0.46379    1.24800
  1   283     -0.44151    1.14094
  1   284     -0.42948    1.08156
  1   285     -0.40115    0.94016


Fermi level: -0.41313

No gap

Forces in eV/Ang:
  0 Pd    0.13840   -0.00680    0.02868
  1 Pd    0.03959    0.03254    0.07543
  2 Pd   -0.09119    0.01339    0.00348
  3 Au    0.01271    0.01874   -0.10097
  4 Pd   -0.04370   -0.02207   -0.00911
  5 Au   -0.04024   -0.03912   -0.12818
  6 Pd    0.05289    0.03177    0.01715
  7 Pd   -0.10140   -0.00101    0.16760
  8 Au    0.00004    0.00933   -0.01337
  9 Pd    0.00570    0.08153    0.00848
 10 Pd   -0.04206   -0.02115   -0.08133
 11 Pd    0.05664    0.07174   -0.09020
 12 Au    0.05831   -0.03210    0.04856
 13 Pd    0.01218   -0.00647   -0.01111
 14 Pd    0.03635    0.08304    0.02131
 15 Pd   -0.08850   -0.04325    0.02681
 16 Pd   -0.03315    0.03546   -0.05833
 17 Pd    0.02987   -0.04129   -0.19316
 18 Pd    0.06322   -0.01753    0.07917
 19 Pd    0.06137   -0.01691    0.07427
 20 Pd    0.00967   -0.01218    0.02512
 21 Au   -0.03411    0.02965    0.06629
 22 Pd    0.01276    0.03923   -0.06110
 23 Pd   -0.05195   -0.01412   -0.07830
 24 Au    0.03321   -0.07187   -0.02800
 25 Pd    0.04587   -0.00812    0.04710
 26 Pd   -0.00166    0.06851   -0.01404
 27 Au   -0.03779    0.00987   -0.05730
 28 Pd   -0.06844   -0.04882    0.00808
 29 Pd   -0.04968   -0.03810    0.05443
 30 Pd    0.03255   -0.01838   -0.01932
 31 Pd   -0.03388   -0.03571    0.05206
 32 Pd    0.03998   -0.04763    0.08206
 33 Pd    0.03573    0.01788   -0.03457
 34 Pd    0.11193    0.04466   -0.00462
 35 Au   -0.00946   -0.04205    0.14998
 36 Pd   -0.10691    0.01268   -0.01405
 37 Pd   -0.05566   -0.01559   -0.05412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.391580    0.020268   10.137916    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072905    2.187130   10.157995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599679    4.081501   10.879392    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797311    1.794783   10.761059    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239880    3.659253   11.665351    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483794    1.479098   11.537310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946164    3.303255   12.530391    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155497    1.110095   12.550673    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694833    2.937855   13.363975    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899224    0.715917   13.351578    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394186    2.566013   14.180501    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597142    0.366705   14.191383    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081007    2.188430   15.004987    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273921   -0.018868   15.009578    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793584    1.829447   15.828827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605029    4.040384   15.821045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509612    1.456981   16.596740    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298840    3.661679   16.601902    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190143    1.112612   17.527113    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967657    3.288727   17.520662    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898437    0.711829   18.249857    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669039    2.923138   18.355102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606213    0.354597   19.014396    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373172    2.561953   18.975054    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888566    4.372197    9.977772    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670544    6.584451   10.097351    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335679    6.214596   10.892344    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016091    5.829575   11.648470    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759221    5.517312   12.554533    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508839    5.143534   13.362051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156315    4.776142   14.187785    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666052    6.578831   15.003341    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850635    4.421074   15.005170    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397432    6.226562   15.799871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107812    5.893491   16.661626    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.747322    5.521962   17.554314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494326    5.146599   18.238138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104707    4.737904   18.938668    ( 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 03:32:18  -111.063152  -1.93
iter:   2 03:33:06  -124.736784  -1.71  -2.10
iter:   3 03:33:54  -110.716642  -2.26  -1.66
iter:   4 03:34:43  -109.565625  -2.80  -2.24
iter:   5 03:35:51  -109.492676  -3.43  -2.71
iter:   6 03:36:55  -109.483284c -4.02  -2.89
iter:   7 03:37:59  -109.473955c -4.21  -2.96
iter:   8 03:38:56  -109.470189c -4.21  -3.08
iter:   9 03:39:43  -109.471984c -4.93  -3.25
iter:  10 03:40:31  -109.467924c -5.06  -3.27
iter:  11 03:41:19  -109.468113c -5.16  -3.39
iter:  12 03:42:07  -109.466834c -5.09  -3.57
iter:  13 03:42:53  -109.466737c -5.71  -3.65
iter:  14 03:43:41  -109.466653c -5.85  -3.76
iter:  15 03:44:47  -109.466428c -5.92  -3.91
iter:  16 03:45:34  -109.467059c -6.13  -4.05c
iter:  17 03:46:20  -109.466567c -6.67  -4.00c
iter:  18 03:47:08  -109.466684c -6.85  -4.14c
iter:  19 03:47:56  -109.466674c -6.78  -4.18c
iter:  20 03:48:42  -109.466643c -6.84  -4.29c
iter:  21 03:49:30  -109.466650c -7.31  -4.41c
iter:  22 03:50:18  -109.466512c -7.16  -4.44c
iter:  23 03:51:06  -109.466806c -7.30  -4.39c
iter:  24 03:51:48  -109.466638c -7.42c -4.45c

Converged after 24 iterations.

Dipole moment: (0.841880, 0.104740, 0.013719) |e|*Ang

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

Kinetic:       -193.431081
Potential:      +31.445020
External:        +0.000000
XC:             +56.224512
Entropy (-ST):   -2.086832
Local:           -2.661673
--------------------------
Free energy:   -110.510054
Extrapolated:  -109.466638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52629    1.46106
  0   283     -0.50677    1.38086
  0   284     -0.47574    1.24108
  0   285     -0.44420    1.08799

  1   282     -0.47296    1.22797
  1   283     -0.45173    1.12524
  1   284     -0.43991    1.06667
  1   285     -0.41148    0.92477


Fermi level: -0.42655

No gap

Forces in eV/Ang:
  0 Pd    0.02219   -0.03473   -0.03317
  1 Pd    0.02605    0.02553    0.02495
  2 Pd   -0.03608   -0.03164    0.02018
  3 Au   -0.00968   -0.00056   -0.00284
  4 Pd   -0.01109   -0.00503    0.03864
  5 Au    0.02399   -0.04397   -0.03238
  6 Pd    0.01099    0.00957    0.04796
  7 Pd   -0.02084    0.00841    0.06533
  8 Au   -0.01050    0.02281   -0.02175
  9 Pd   -0.02334    0.02311    0.02892
 10 Pd   -0.02375    0.02015   -0.08268
 11 Pd   -0.01720   -0.01384   -0.07929
 12 Au    0.04323   -0.02577    0.01352
 13 Pd    0.01304   -0.00491    0.00895
 14 Pd    0.03315   -0.01591   -0.01001
 15 Pd   -0.05216   -0.02013   -0.00507
 16 Pd   -0.01921    0.01951   -0.04927
 17 Pd   -0.01382   -0.00017   -0.08898
 18 Pd    0.03896   -0.01887   -0.01465
 19 Pd   -0.01016   -0.00180    0.00920
 20 Pd    0.01801    0.00237    0.03971
 21 Au   -0.00497   -0.00191    0.03100
 22 Pd   -0.01191    0.01763    0.01178
 23 Pd   -0.02868    0.03195    0.00711
 24 Au   -0.02051    0.01493    0.02590
 25 Pd    0.03662    0.05183    0.06504
 26 Pd    0.00898    0.04006    0.00959
 27 Au    0.03165   -0.01536   -0.02350
 28 Pd   -0.02485   -0.01289    0.00536
 29 Pd   -0.05916    0.03902    0.00602
 30 Pd    0.06966   -0.00814   -0.09472
 31 Pd   -0.00203   -0.01783    0.02875
 32 Pd    0.04291   -0.04482    0.04859
 33 Pd    0.01409    0.01031   -0.06212
 34 Pd    0.03614    0.00231   -0.04822
 35 Au   -0.01466   -0.00563    0.06377
 36 Pd   -0.03291   -0.02421   -0.01361
 37 Pd   -0.01914    0.00808    0.04711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.406000    0.017142   10.139123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076552    2.190344   10.168881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593436    4.080566   10.881905    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798433    1.793464   10.750985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234072    3.657843   11.666794    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483227    1.475045   11.519366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948266    3.305620   12.536000    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148655    1.111239   12.564442    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693978    2.938601   13.358242    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898089    0.720567   13.354502    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391525    2.567289   14.168893    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597530    0.367416   14.179919    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.087696    2.184044   15.010237    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275395   -0.020967   15.011625    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797915    1.829407   15.831284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597953    4.038611   15.825184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508214    1.459953   16.587992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299513    3.660655   16.585668    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197564    1.111210   17.533143    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967855    3.287461   17.528667    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900929    0.710229   18.253864    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.666079    2.923696   18.366269    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606506    0.356627   19.009667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367975    2.565281   18.966387    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888684    4.370438    9.974326    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676071    6.589207   10.108225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.333629    6.220751   10.893773    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015244    5.826008   11.640481    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752846    5.515856   12.555984    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503349    5.148217   13.364476    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163953    4.775652   14.177836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664893    6.574972   15.010956    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854330    4.416926   15.015838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400653    6.227740   15.792178    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117222    5.896533   16.658593    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.744468    5.521474   17.573024    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488253    5.145048   18.233925    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095794    4.736656   18.932505    ( 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 03:52:38  -109.549764  -2.68
iter:   2 03:53:12  -110.307413  -3.10  -2.77
iter:   3 03:53:45  -109.497592  -3.39  -2.26
iter:   4 03:54:18  -109.485038  -4.39  -3.00
iter:   5 03:54:51  -109.483077c -4.65  -3.27
iter:   6 03:55:25  -109.483689c -4.97  -3.36
iter:   7 03:55:58  -109.482191c -5.06  -3.43
iter:   8 03:56:31  -109.482501c -5.32  -3.59
iter:   9 03:57:04  -109.482043c -5.51  -3.74
iter:  10 03:57:38  -109.483291c -5.76  -3.89
iter:  11 03:58:11  -109.482114c -5.98  -3.76
iter:  12 03:58:44  -109.482087c -6.36  -4.05c
iter:  13 03:59:17  -109.481911c -6.40  -4.14c
iter:  14 03:59:50  -109.481682c -6.55  -4.34c
iter:  15 04:00:23  -109.481826c -6.89  -4.41c
iter:  16 04:00:56  -109.481808c -7.32  -4.48c
iter:  17 04:01:29  -109.481755c -7.45c -4.55c

Converged after 17 iterations.

Dipole moment: (1.064150, 0.427604, -0.025063) |e|*Ang

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

Kinetic:       -193.401955
Potential:      +31.362651
External:        +0.000000
XC:             +56.247960
Entropy (-ST):   -2.081744
Local:           -2.649539
--------------------------
Free energy:   -110.522626
Extrapolated:  -109.481755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52846    1.45839
  0   283     -0.50826    1.37502
  0   284     -0.47971    1.24633
  0   285     -0.44607    1.08314

  1   282     -0.47452    1.22182
  1   283     -0.45299    1.11737
  1   284     -0.44215    1.06364
  1   285     -0.41387    0.92248


Fermi level: -0.42940

No gap

Forces in eV/Ang:
  0 Pd   -0.00020   -0.01321   -0.02140
  1 Pd    0.00125    0.01543    0.02619
  2 Pd   -0.00839   -0.01212    0.00783
  3 Au    0.00118    0.01586    0.01479
  4 Pd   -0.00294    0.01400    0.02333
  5 Au    0.03840   -0.03798   -0.01655
  6 Pd    0.00249   -0.00777    0.02981
  7 Pd    0.00359   -0.00345   -0.01173
  8 Au   -0.00297    0.01646    0.00744
  9 Pd   -0.02852    0.00624    0.03319
 10 Pd   -0.02041    0.02892   -0.02622
 11 Pd    0.00497   -0.01179   -0.04551
 12 Au    0.00495   -0.00695    0.01515
 13 Pd    0.00008    0.00680    0.00337
 14 Pd    0.01873   -0.02512   -0.00904
 15 Pd   -0.01759   -0.01821   -0.02743
 16 Pd    0.00742    0.00332   -0.03076
 17 Pd   -0.00918    0.01280   -0.02849
 18 Pd    0.00122    0.00594   -0.02595
 19 Pd   -0.01955   -0.00334   -0.00049
 20 Pd    0.01351    0.00361    0.02739
 21 Au   -0.02027   -0.00724    0.00605
 22 Pd   -0.00849   -0.00785   -0.01299
 23 Pd   -0.00021    0.01756   -0.01424
 24 Au   -0.00388    0.02018    0.03859
 25 Pd    0.00281    0.02605    0.05770
 26 Pd    0.01525   -0.00682    0.00780
 27 Au    0.02549   -0.00448   -0.02339
 28 Pd   -0.00376    0.00236    0.01725
 29 Pd   -0.04062    0.01864   -0.00309
 30 Pd    0.03148   -0.00118   -0.05650
 31 Pd   -0.00116   -0.00758    0.01973
 32 Pd    0.03435   -0.03435    0.01656
 33 Pd    0.02465   -0.00553   -0.03038
 34 Pd   -0.02978   -0.00928   -0.02604
 35 Au   -0.01135    0.00414    0.04279
 36 Pd   -0.00288   -0.01111   -0.02954
 37 Pd    0.00146    0.00921    0.00828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.415831    0.014288   10.138027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078186    2.194111   10.179902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588803    4.079105   10.884235    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800418    1.795472   10.746523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229639    3.659275   11.669788    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487056    1.468272   11.505309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950254    3.305723   12.542412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144864    1.110912   12.569966    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693392    2.939946   13.355076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894140    0.724442   13.360298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387385    2.571650   14.159674    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599725    0.367093   14.167237    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091351    2.180929   15.016274    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275903   -0.021159   15.013006    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802443    1.826349   15.832518    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592190    4.035470   15.824891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509174    1.461945   16.578988    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299325    3.661903   16.573118    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201553    1.112084   17.534134    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965587    3.286033   17.533972    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904051    0.709491   18.259235    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660784    2.923306   18.373743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605957    0.356062   19.003447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365430    2.568972   18.957268    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889331    4.371483    9.977015    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678797    6.594219   10.122441    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334289    6.222620   10.895662    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017301    5.823593   11.632016    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748238    5.515540   12.559173    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495761    5.152598   13.365383    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171372    4.775418   14.165999    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663783    6.571780   15.018900    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860346    4.410506   15.024575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406286    6.227156   15.784798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117819    5.897075   16.654463    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.741402    5.521701   17.590679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484541    5.143251   18.226538    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.090338    4.736810   18.926963    ( 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 04:02:20  -109.538885  -2.79
iter:   2 04:02:52  -110.243490  -3.15  -2.82
iter:   3 04:03:25  -109.497851  -3.48  -2.28
iter:   4 04:03:59  -109.493843  -4.44  -3.09
iter:   5 04:04:32  -109.491260c -4.85  -3.30
iter:   6 04:05:05  -109.490673c -5.03  -3.37
iter:   7 04:05:38  -109.490359c -5.09  -3.54
iter:   8 04:06:11  -109.490768c -5.45  -3.73
iter:   9 04:06:44  -109.490313c -5.67  -3.81
iter:  10 04:07:17  -109.490781c -5.86  -3.98
iter:  11 04:07:52  -109.490420c -6.10  -3.96
iter:  12 04:08:26  -109.490103c -6.44  -4.20c
iter:  13 04:09:00  -109.490410c -6.69  -4.30c
iter:  14 04:09:34  -109.490136c -6.80  -4.29c
iter:  15 04:10:05  -109.490113c -6.96  -4.50c
iter:  16 04:10:49  -109.490143c -7.32  -4.56c
iter:  17 04:11:39  -109.490112c -7.55c -4.64c

Converged after 17 iterations.

Dipole moment: (1.322925, 0.582406, -0.045158) |e|*Ang

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

Kinetic:       -193.179232
Potential:      +31.176617
External:        +0.000000
XC:             +56.206536
Entropy (-ST):   -2.077879
Local:           -2.655093
--------------------------
Free energy:   -110.529051
Extrapolated:  -109.490112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53022    1.45688
  0   283     -0.50990    1.37289
  0   284     -0.48277    1.25064
  0   285     -0.44717    1.07795

  1   282     -0.47567    1.21708
  1   283     -0.45386    1.11110
  1   284     -0.44382    1.06126
  1   285     -0.41579    0.92137


Fermi level: -0.43155

No gap

Forces in eV/Ang:
  0 Pd   -0.00014   -0.00008   -0.04045
  1 Pd   -0.00739    0.00686    0.00339
  2 Pd    0.02213   -0.00287   -0.00128
  3 Au    0.00722   -0.00095    0.02917
  4 Pd   -0.00071    0.00725    0.00560
  5 Au    0.02209    0.00166   -0.00472
  6 Pd   -0.00511   -0.01391    0.01598
  7 Pd    0.00613    0.01076   -0.01575
  8 Au    0.00273   -0.01101    0.00987
  9 Pd   -0.00183   -0.00808    0.02328
 10 Pd    0.01007    0.01608   -0.00012
 11 Pd    0.00602   -0.00601   -0.00789
 12 Au   -0.03021    0.01007   -0.00551
 13 Pd    0.00071    0.00085   -0.00552
 14 Pd    0.00767   -0.03600   -0.00017
 15 Pd    0.00811   -0.00005   -0.01092
 16 Pd    0.00744   -0.00268   -0.00925
 17 Pd   -0.00679    0.01781    0.00097
 18 Pd   -0.02115   -0.00809   -0.00951
 19 Pd   -0.01377    0.00427   -0.00384
 20 Pd   -0.00451   -0.00528    0.01047
 21 Au   -0.00256   -0.00850   -0.00860
 22 Pd   -0.00055   -0.00351   -0.01235
 23 Pd    0.00149    0.00472   -0.01354
 24 Au    0.00367    0.01215    0.02184
 25 Pd    0.00071    0.01212    0.02191
 26 Pd   -0.00402   -0.01335   -0.00304
 27 Au    0.01619   -0.00768   -0.01174
 28 Pd    0.00317    0.00767    0.03522
 29 Pd   -0.00552    0.01547   -0.00304
 30 Pd   -0.00270    0.00156   -0.00868
 31 Pd    0.00032   -0.00697    0.02616
 32 Pd    0.00064    0.00369    0.00790
 33 Pd    0.00601   -0.00755   -0.02574
 34 Pd   -0.01295   -0.01532   -0.01716
 35 Au   -0.02681    0.01857    0.00572
 36 Pd    0.01219   -0.00835   -0.02268
 37 Pd    0.00589    0.01129    0.00003

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.943    15.943   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.777    83.777   1.4% ||
Hamiltonian:                                12.520     0.080   0.0% |
 Atomic:                                     1.982     1.129   0.0% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              6.582     6.582   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.821     3.821   0.1% |
LCAO initialization:                        66.498     0.397   0.0% |
 LCAO eigensolver:                           4.235     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.190     0.190   0.0% |
  Orbital Layouts:                           0.238     0.238   0.0% |
  Potential matrix:                          3.720     3.720   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              60.813    60.813   1.0% |
 Set positions (LCAO WFS):                   1.053     0.217   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.562     0.562   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.548     0.548   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                5930.083   399.719   6.5% |--|
 Davidson:                                4751.194   960.141  15.6% |-----|
  Apply H:                                 497.403   485.730   7.9% |--|
   HMM T:                                   11.673    11.673   0.2% |
  Subspace diag:                           830.090     0.042   0.0% |
   calc_h_matrix:                          614.766   123.390   2.0% ||
    Apply H:                               491.375   478.903   7.8% |--|
     HMM T:                                 12.472    12.472   0.2% |
   diagonalize:                             14.576    14.576   0.2% |
   rotate_psi:                             200.706   200.706   3.3% ||
  calc. matrices:                         1722.822   734.686  12.0% |----|
   Apply H:                                988.136   964.182  15.7% |-----|
    HMM T:                                  23.954    23.954   0.4% |
  diagonalize:                             393.960   393.960   6.4% |--|
  rotate_psi:                              346.778   346.778   5.6% |-|
 Density:                                  466.016     0.008   0.0% |
  Atomic density matrices:                   2.031     2.031   0.0% |
  Mix:                                     189.738   189.738   3.1% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          274.142   274.133   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              296.054     1.798   0.0% |
  Atomic:                                   59.854    40.346   0.7% |
   XC Correction:                           19.508    19.508   0.3% |
  Calculate atomic Hamiltonians:           146.006   146.006   2.4% ||
  Communicate:                               0.462     0.462   0.0% |
  Poisson:                                   1.037     1.037   0.0% |
  XC 3D grid:                               86.897    86.897   1.4% ||
 Orthonormalize:                            17.101     0.003   0.0% |
  calc_s_matrix:                             2.587     2.587   0.0% |
  inverse-cholesky:                          0.231     0.231   0.0% |
  projections:                               9.783     9.783   0.2% |
  rotate_psi_s:                              4.496     4.496   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.042    31.042   0.5% |
-------------------------------------------------------------------
Total:                                              6140.443 100.0%

Memory usage: 929.45 MiB
Date: Mon Mar 27 04:11:56 2023
