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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 06:39:37 2023
Arch:   x86_64
Pid:    66933
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: -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: 175.51 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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Au      Pd     Au                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 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 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     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 Pd     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 Au     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 Pd     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 06:41:44  -145.005355
iter:   2 06:42:23  -138.155757  -1.30  -1.20
iter:   3 06:42:52  -146.108199  -1.52  -1.25
iter:   4 06:43:28  -132.398555  -1.44  -1.22
iter:   5 06:44:00  -124.579117  -0.65  -1.31
iter:   6 06:44:36  -119.265212  -1.43  -1.62
iter:   7 06:45:08  -114.817628  -2.01  -1.79
iter:   8 06:45:39  -113.042790  -2.03  -1.83
iter:   9 06:46:17  -113.908332  -2.33  -1.94
iter:  10 06:46:48  -112.391646  -2.46  -1.96
iter:  11 06:47:25  -112.272401  -2.99  -2.12
iter:  12 06:47:56  -112.135114c -2.84  -2.17
iter:  13 06:48:34  -112.058263c -3.40  -2.27
iter:  14 06:49:06  -111.972560c -3.11  -2.34
iter:  15 06:49:44  -112.013835c -3.28  -2.50
iter:  16 06:50:16  -111.870333c -3.62  -2.52
iter:  17 06:50:50  -111.867634c -4.01  -2.85
iter:  18 06:51:25  -111.870278c -4.16  -2.92
iter:  19 06:51:57  -111.860390c -4.49  -2.94
iter:  20 06:52:36  -111.859995c -4.66  -3.01
iter:  21 06:53:08  -111.859121c -5.05  -3.09
iter:  22 06:53:46  -111.859589c -5.33  -3.11
iter:  23 06:54:18  -111.858482c -4.91  -3.16
iter:  24 06:54:57  -111.858459c -5.46  -3.30
iter:  25 06:55:29  -111.860662c -4.94  -3.44
iter:  26 06:56:08  -111.858371c -5.94  -3.59
iter:  27 06:56:39  -111.858406c -6.33  -4.04c
iter:  28 06:57:17  -111.858554c -6.60  -4.15c
iter:  29 06:57:49  -111.858093c -6.39  -4.14c
iter:  30 06:58:20  -111.858173c -7.05  -4.26c
iter:  31 06:58:59  -111.858206c -7.48c -4.39c

Converged after 31 iterations.

Dipole moment: (-0.969527, -0.904384, 0.142444) |e|*Ang

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

Kinetic:       -183.480067
Potential:      +19.195373
External:        +0.000000
XC:             +56.320539
Entropy (-ST):   -2.181430
Local:           -2.803336
--------------------------
Free energy:   -112.948921
Extrapolated:  -111.858206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38379    1.43900
  0   291     -0.34861    1.28681
  0   292     -0.32674    1.18364
  0   293     -0.29540    1.02906

  1   290     -0.35925    1.33489
  1   291     -0.33537    1.22501
  1   292     -0.31733    1.13781
  1   293     -0.29368    1.02043


Fermi level: -0.28959

No gap

Forces in eV/Ang:
  0 Pd    0.17771    0.04089    0.55556
  1 Au    0.01809    0.00138   -0.02816
  2 Pd    0.03803    0.13516   -0.04622
  3 Pd    0.11163   -0.02709    0.00725
  4 Pd   -0.08784    0.15190   -0.33805
  5 Pd   -0.01624   -0.16432   -0.43036
  6 Pd   -0.09252    0.19127   -0.08415
  7 Pd   -0.09836   -0.21400   -0.18247
  8 Au   -0.17099    0.00908   -0.08893
  9 Pd    0.00439   -0.23761   -0.03960
 10 Au    0.00663    0.00558    0.03777
 11 Pd   -0.04130   -0.30254    0.07304
 12 Au    0.08355   -0.18486   -0.21474
 13 Pd    0.01027   -0.25763   -0.12674
 14 Pd    0.21828   -0.06088   -0.11952
 15 Pd   -0.06021    0.16367    0.22769
 16 Pd   -0.00619    0.16479   -0.09073
 17 Pd   -0.25910   -0.02620    0.25033
 18 Pd    0.00716    0.03895    0.36916
 19 Au    0.11945    0.03581    0.81554
 20 Au   -0.20678   -0.08848    0.48234
 21 Pd    0.18922    0.18345   -0.07409
 22 Au   -0.07365    0.16307    0.59300
 23 Pd    0.08991    0.13024   -0.25827
 24 Pd    0.02547    0.12206    0.21983
 25 Pd    0.04130   -0.18136    0.18308
 26 Pd   -0.04216    0.01637    0.07052
 27 Pd   -0.13090   -0.07815   -0.21812
 28 Pd   -0.07314    0.13456   -0.05932
 29 Pd    0.07664    0.30005   -0.03926
 30 Pd    0.01404    0.28565   -0.19939
 31 Pd   -0.01141   -0.22600   -0.19450
 32 Pd    0.18430    0.21310   -0.23487
 33 Pd   -0.12570   -0.14287   -0.40800
 34 Au    0.18112    0.05282   -0.08771
 35 Pd    0.24667   -0.00386    0.22891
 36 Pd   -0.03715   -0.29827   -0.04641
 37 Pd   -0.20300   -0.07500   -0.15656
 38 Pd   -0.10147    0.01843   -0.36548

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297420    0.004089   10.124570    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076290    2.198350   10.066198    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591203    4.043571   10.883618    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803730    1.829134   10.888964    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270865    3.678877   11.673660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483192    1.449043   11.664429    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962645    3.316445   12.518275    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167229    1.077706   12.508442    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672885    2.931857   13.337022    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895590    0.708977   13.341955    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382896    2.565138   14.168918    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583270    0.336114   14.172444    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082837    2.179726   14.962891    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280676   -0.025763   14.971691    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814395    1.825755   15.791639    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581379    4.046422   15.826359    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484197    1.481953   16.613743    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.253739    3.661066   16.647849    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177781    1.103001   17.478957    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983842    3.300899   17.523595    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874473    0.723890   18.309500    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708906    2.949294   18.253857    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580035    0.382676   19.139791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391223    2.577604   19.054664    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871861    4.408630   10.090997    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668277    6.576500   10.087322    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378017    6.229904   10.895291    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061391    5.854083   11.685652    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759416    5.508986   12.520758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492481    5.159166   13.341989    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178469    4.791357   14.145201    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663005    6.572036   14.964916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887744    4.417734   14.960879    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369663    6.213981   15.762790    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.092594    5.867180   16.614045    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791397    5.495144   17.464932    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481102    5.099334   18.256626    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156765    4.755292   19.064836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.961751    6.962848   19.043943    ( 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 07:00:05  -121.232035  -1.45
iter:   2 07:00:51  -172.199901  -0.99  -1.73
iter:   3 07:01:39  -118.651226  -1.65  -1.33
iter:   4 07:02:31  -112.997092  -2.06  -1.90
iter:   5 07:03:33  -112.406318  -2.77  -2.29
iter:   6 07:04:27  -112.288868  -2.98  -2.44
iter:   7 07:05:30  -112.258739c -3.34  -2.49
iter:   8 07:06:27  -112.146809c -4.05  -2.53
iter:   9 07:07:12  -112.127964c -3.72  -2.75
iter:  10 07:07:55  -112.118199c -3.93  -2.86
iter:  11 07:08:29  -112.117091c -4.61  -3.02
iter:  12 07:09:06  -112.113584c -4.71  -3.08
iter:  13 07:09:39  -112.130189c -4.84  -3.14
iter:  14 07:10:17  -112.112768c -4.53  -3.04
iter:  15 07:10:50  -112.112542c -5.16  -3.38
iter:  16 07:11:28  -112.112525c -5.48  -3.48
iter:  17 07:11:59  -112.112097c -5.24  -3.62
iter:  18 07:12:38  -112.111998c -5.65  -3.74
iter:  19 07:13:10  -112.112061c -6.03  -3.90
iter:  20 07:13:50  -112.111603c -6.24  -3.96
iter:  21 07:14:31  -112.112241c -6.50  -3.92
iter:  22 07:15:17  -112.111815c -6.50  -3.99
iter:  23 07:15:56  -112.111728c -6.69  -4.15c
iter:  24 07:16:40  -112.111746c -6.85  -4.19c
iter:  25 07:17:22  -112.111779c -6.94  -4.28c
iter:  26 07:18:02  -112.111969c -6.83  -4.33c
iter:  27 07:18:48  -112.111741c -7.34  -4.42c
iter:  28 07:19:26  -112.111969c -7.10  -4.35c
iter:  29 07:20:12  -112.111871c -7.23  -4.53c
iter:  30 07:20:49  -112.111860c -7.51c -4.80c

Converged after 30 iterations.

Dipole moment: (-1.426344, -0.662910, 0.106545) |e|*Ang

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

Kinetic:       -190.436701
Potential:      +25.119013
External:        +0.000000
XC:             +57.107690
Entropy (-ST):   -2.185162
Local:           -2.809282
--------------------------
Free energy:   -113.204441
Extrapolated:  -112.111860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39143    1.42629
  0   291     -0.35347    1.25951
  0   292     -0.33751    1.18367
  0   293     -0.31053    1.05083

  1   290     -0.36900    1.33036
  1   291     -0.34176    1.20413
  1   292     -0.32771    1.13590
  1   293     -0.30526    1.02451


Fermi level: -0.30036

No gap

Forces in eV/Ang:
  0 Pd    0.13531   -0.00124    0.24344
  1 Au    0.08884    0.00571   -0.00618
  2 Pd    0.03213    0.02668    0.01465
  3 Pd    0.02127   -0.01178   -0.01571
  4 Pd   -0.09042   -0.00721   -0.17457
  5 Pd   -0.06866    0.01378   -0.15096
  6 Pd   -0.11894    0.00979   -0.03953
  7 Pd   -0.07840    0.05195   -0.00199
  8 Au    0.09627   -0.02626   -0.06504
  9 Pd   -0.00778    0.01242   -0.06455
 10 Au   -0.03822    0.04297   -0.14768
 11 Pd    0.09469    0.08703   -0.10438
 12 Au    0.07205    0.07449    0.13401
 13 Pd    0.01156    0.03862   -0.06391
 14 Pd   -0.07328    0.00733    0.09178
 15 Pd   -0.05374    0.02324   -0.07247
 16 Pd   -0.03077   -0.10524    0.01249
 17 Pd    0.15867    0.00074   -0.09820
 18 Pd    0.12951    0.08140    0.02774
 19 Au    0.07657   -0.01883    0.25961
 20 Au    0.06987   -0.04594    0.20986
 21 Pd    0.03845   -0.06473    0.01181
 22 Au   -0.14048    0.05786    0.16855
 23 Pd    0.01746   -0.00495   -0.04419
 24 Pd    0.02737   -0.00337    0.10867
 25 Pd    0.09054   -0.05243    0.03560
 26 Pd   -0.00817    0.03968   -0.04808
 27 Pd   -0.16460   -0.05447   -0.14357
 28 Pd   -0.02433    0.01344   -0.05065
 29 Pd   -0.04266   -0.12428   -0.06899
 30 Pd    0.02146   -0.10034   -0.02496
 31 Pd   -0.02126    0.04479    0.05806
 32 Pd   -0.02716   -0.08879    0.08523
 33 Pd    0.00558    0.05497    0.10274
 34 Au   -0.05116   -0.05229   -0.05670
 35 Pd    0.05190   -0.00338    0.13106
 36 Pd    0.03423    0.03223    0.01750
 37 Pd   -0.14986    0.04904   -0.08239
 38 Pd   -0.08477   -0.00551   -0.18652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316912    0.004828   10.164730    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086958    2.199040   10.064875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595741    4.049576   10.884314    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808601    1.827187   10.887303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258507    3.681323   11.646164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474898    1.447089   11.637670    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946887    3.321708   12.511884    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156035    1.079094   12.504272    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680328    2.929016   13.327577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894784    0.705281   13.333632    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378617    2.570230   14.152650    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593332    0.339648   14.161947    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092976    2.184351   14.973756    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282235   -0.026859   14.961561    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810632    1.825289   15.799676    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573862    4.052646   15.822893    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480503    1.473338   16.613229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266499    3.660586   16.641896    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192918    1.113258   17.490139    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995280    3.299494   17.571241    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878091    0.716664   18.344194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717441    2.945768   18.253623    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562193    0.392891   19.172097    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395185    2.579845   19.043974    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875577    4.410877   10.108316    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679642    6.566518   10.095394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376161    6.234848   10.891252    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039523    5.846094   11.664333    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755022    5.513446   12.513618    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489201    5.151269   13.333160    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181254    4.785918   14.138007    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660299    6.572337   14.967431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888583    4.412064   14.965666    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367593    6.217254   15.765864    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090587    5.862272   16.605591    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802729    5.494670   17.485037    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484259    5.096620   18.257648    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135044    4.759346   19.051923    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.949753    6.962609   19.014472    ( 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 07:21:53  -114.920980  -2.00
iter:   2 07:22:39  -135.021169  -1.52  -1.99
iter:   3 07:24:13  -114.238835  -2.05  -1.58
iter:   4 07:25:18  -112.351268  -2.57  -2.15
iter:   5 07:26:13  -112.238214  -3.35  -2.66
iter:   6 07:27:02  -112.245832c -3.84  -2.80
iter:   7 07:27:43  -112.202997c -4.23  -2.81
iter:   8 07:28:33  -112.201115c -4.57  -3.03
iter:   9 07:29:22  -112.194914c -4.47  -3.07
iter:  10 07:30:17  -112.192456c -4.92  -3.29
iter:  11 07:31:16  -112.192621c -5.46  -3.40
iter:  12 07:32:00  -112.191201c -5.35  -3.46
iter:  13 07:32:45  -112.194294c -5.22  -3.55
iter:  14 07:33:34  -112.191425c -5.65  -3.54
iter:  15 07:34:15  -112.191414c -6.09  -3.64
iter:  16 07:34:54  -112.191457c -5.81  -3.86
iter:  17 07:35:35  -112.191421c -6.37  -4.06c
iter:  18 07:36:25  -112.191250c -6.48  -4.16c
iter:  19 07:37:04  -112.191213c -6.67  -4.26c
iter:  20 07:37:41  -112.191143c -7.15  -4.45c
iter:  21 07:38:24  -112.191307c -7.37  -4.54c
iter:  22 07:38:54  -112.191107c -7.36  -4.47c
iter:  23 07:39:30  -112.191204c -7.53c -4.58c

Converged after 23 iterations.

Dipole moment: (-1.766718, -0.766770, 0.113364) |e|*Ang

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

Kinetic:       -192.005291
Potential:      +26.321627
External:        +0.000000
XC:             +57.379134
Entropy (-ST):   -2.178499
Local:           -2.797424
--------------------------
Free energy:   -113.280454
Extrapolated:  -112.191204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39820    1.41626
  0   291     -0.36076    1.25051
  0   292     -0.34566    1.17856
  0   293     -0.32039    1.05405

  1   290     -0.37781    1.32856
  1   291     -0.34893    1.19433
  1   292     -0.33532    1.12808
  1   293     -0.31518    1.02809


Fermi level: -0.30957

No gap

Forces in eV/Ang:
  0 Pd    0.10704   -0.02554    0.02245
  1 Au    0.08442   -0.01395   -0.01426
  2 Pd    0.00324   -0.01618   -0.03217
  3 Pd   -0.01807    0.00975   -0.03312
  4 Pd   -0.04587   -0.05080   -0.12494
  5 Pd   -0.04056    0.04152   -0.09368
  6 Pd   -0.03803   -0.04075    0.03870
  7 Pd   -0.00760    0.10845    0.11798
  8 Au   -0.05181   -0.01689   -0.00944
  9 Pd   -0.01070    0.07202    0.02531
 10 Au    0.04264    0.00713   -0.04773
 11 Pd    0.01184    0.04248   -0.04824
 12 Au    0.00290    0.03554    0.07106
 13 Pd    0.01223    0.05715   -0.02121
 14 Pd   -0.05106   -0.00984    0.06193
 15 Pd    0.02016   -0.03463   -0.05582
 16 Pd    0.02523   -0.05705   -0.00621
 17 Pd    0.06801   -0.03363   -0.14703
 18 Pd    0.08772    0.01126   -0.05030
 19 Au    0.05797    0.02211    0.14753
 20 Au    0.04075   -0.00243    0.11442
 21 Pd    0.03789   -0.06370    0.02485
 22 Au   -0.04418    0.03585    0.07469
 23 Pd   -0.01120   -0.03900   -0.02770
 24 Pd    0.03804   -0.04457    0.02829
 25 Pd    0.07290    0.01834   -0.02529
 26 Pd   -0.00676    0.02836   -0.06545
 27 Pd   -0.12172   -0.04239   -0.02959
 28 Pd   -0.04973   -0.01693    0.04749
 29 Pd    0.00127   -0.01150   -0.00633
 30 Pd   -0.02544   -0.05017   -0.03492
 31 Pd   -0.00915    0.04948    0.07347
 32 Pd   -0.01291   -0.06554    0.07052
 33 Pd    0.00939    0.03943    0.06212
 34 Au   -0.00862   -0.01533   -0.04604
 35 Pd   -0.02521   -0.00984    0.05433
 36 Pd    0.01783    0.01821   -0.00585
 37 Pd   -0.08598    0.06942   -0.02590
 38 Pd   -0.07830   -0.00927   -0.08973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346698    0.001389   10.194873    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106440    2.196939   10.061376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598863    4.051551   10.878278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809379    1.827601   10.880971    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243841    3.676054   11.607230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464061    1.450757   11.602956    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932053    3.320028   12.514485    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148326    1.094975   12.519948    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.671722    2.925025   13.320451    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892658    0.712291   13.333817    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384291    2.573731   14.138052    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599002    0.343559   14.150304    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099176    2.189453   14.987189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285189   -0.021646   14.951482    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803755    1.822386   15.811880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573161    4.051984   15.815471    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483199    1.462475   16.610445    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279485    3.654122   16.617976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214699    1.120227   17.492246    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.012169    3.303314   17.630521    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883308    0.711709   18.386744    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730754    2.936231   18.256616    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545713    0.406139   19.208556    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396410    2.576177   19.030376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884174    4.406111   10.124215    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697807    6.562463   10.097459    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373507    6.242143   10.879340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006944    5.834055   11.646529    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743327    5.514622   12.517830    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489278    5.150825   13.327651    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178264    4.779585   14.125614    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657371    6.577337   14.978051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889725    4.401780   14.976081    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366276    6.223142   15.771252    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091206    5.858386   16.592564    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807241    5.492699   17.506788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488088    5.093728   18.256310    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107541    4.771879   19.039356    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.929397    6.961202   18.980348    ( 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 07:40:30  -113.492963  -1.95
iter:   2 07:41:01  -120.536327  -1.94  -2.16
iter:   3 07:41:37  -113.058135  -2.32  -1.81
iter:   4 07:42:21  -112.287046  -3.04  -2.31
iter:   5 07:42:52  -112.297966  -3.52  -2.84
iter:   6 07:43:32  -112.256840c -4.05  -2.74
iter:   7 07:44:19  -112.246549c -4.35  -3.00
iter:   8 07:44:50  -112.244199c -4.38  -3.14
iter:   9 07:45:27  -112.242336c -4.88  -3.27
iter:  10 07:45:59  -112.247183c -5.00  -3.38
iter:  11 07:46:45  -112.241419c -5.13  -3.31
iter:  12 07:47:29  -112.241059c -5.25  -3.61
iter:  13 07:48:01  -112.241125c -5.88  -3.64
iter:  14 07:48:38  -112.240932c -5.82  -3.77
iter:  15 07:49:22  -112.241123c -5.79  -3.83
iter:  16 07:50:04  -112.240796c -6.38  -4.11c
iter:  17 07:50:54  -112.241081c -6.62  -4.03c
iter:  18 07:51:28  -112.241107c -6.73  -4.17c
iter:  19 07:52:05  -112.240928c -6.83  -4.25c
iter:  20 07:52:38  -112.241058c -7.23  -4.36c
iter:  21 07:53:27  -112.240963c -7.15  -4.44c
iter:  22 07:54:00  -112.241036c -7.29  -4.51c
iter:  23 07:54:38  -112.240923c -7.36  -4.80c
iter:  24 07:55:12  -112.240999c -7.78c -4.60c

Converged after 24 iterations.

Dipole moment: (-1.849577, -0.607586, 0.088629) |e|*Ang

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

Kinetic:       -194.211655
Potential:      +28.074019
External:        +0.000000
XC:             +57.769559
Entropy (-ST):   -2.163907
Local:           -2.790969
--------------------------
Free energy:   -113.322953
Extrapolated:  -112.240999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41002    1.41020
  0   291     -0.37362    1.24854
  0   292     -0.35709    1.16957
  0   293     -0.33001    1.03580

  1   290     -0.38946    1.32127
  1   291     -0.36000    1.18364
  1   292     -0.34553    1.11294
  1   293     -0.32928    1.03214


Fermi level: -0.32285

No gap

Forces in eV/Ang:
  0 Pd    0.06893   -0.02636   -0.06746
  1 Au    0.02923   -0.03536   -0.00146
  2 Pd   -0.03664   -0.01779   -0.01963
  3 Pd   -0.01920    0.01333   -0.03572
  4 Pd    0.00095   -0.06536   -0.04924
  5 Pd    0.02102    0.02803    0.00706
  6 Pd    0.00088   -0.02262    0.04305
  7 Pd    0.03661    0.01671    0.02496
  8 Au   -0.00106    0.01721    0.02943
  9 Pd   -0.02740    0.01276    0.05941
 10 Au   -0.06713    0.00420   -0.03913
 11 Pd   -0.03608    0.04324    0.00084
 12 Au    0.01482    0.02334    0.06075
 13 Pd   -0.02168   -0.00651    0.03387
 14 Pd   -0.00214   -0.00892    0.05212
 15 Pd    0.04257   -0.05817   -0.02652
 16 Pd    0.03485   -0.01089   -0.02492
 17 Pd    0.00907   -0.00469   -0.03650
 18 Pd    0.03572   -0.02101   -0.06597
 19 Au   -0.02084    0.03854    0.02748
 20 Au   -0.01869    0.02689    0.01847
 21 Pd    0.02292   -0.02018    0.00933
 22 Au    0.02408   -0.00048   -0.01112
 23 Pd    0.00806   -0.02802   -0.03382
 24 Pd    0.03178   -0.02053   -0.01636
 25 Pd   -0.00258    0.04957    0.00519
 26 Pd   -0.02293    0.00807   -0.04558
 27 Pd    0.01982    0.01110    0.02556
 28 Pd   -0.01652    0.00514    0.04209
 29 Pd   -0.01857    0.03074   -0.00145
 30 Pd   -0.01881    0.03059   -0.02291
 31 Pd    0.01302   -0.00490    0.06516
 32 Pd   -0.01284   -0.00313    0.05902
 33 Pd    0.01444    0.01490    0.03346
 34 Au   -0.00749   -0.02552   -0.04015
 35 Pd   -0.02299   -0.01854   -0.02670
 36 Pd   -0.01243   -0.00865   -0.04572
 37 Pd   -0.00749    0.03296   -0.01529
 38 Pd   -0.03400   -0.00099    0.02792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360720   -0.002018   10.195459    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113449    2.192609   10.060581    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595482    4.050470   10.875192    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807841    1.828994   10.875826    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240743    3.668164   11.593334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464276    1.454118   11.596125    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928605    3.317901   12.519146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150401    1.098893   12.524327    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670915    2.926246   13.321941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889116    0.714067   13.339940    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376850    2.575163   14.130099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596433    0.349051   14.147974    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.102769    2.193040   14.996779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283218   -0.022139   14.952982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802521    1.820839   15.820163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577251    4.045909   15.811367    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487267    1.459175   16.607010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283117    3.652635   16.610307    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223169    1.119707   17.486353    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013205    3.308227   17.647071    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881897    0.713398   18.398390    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.736229    2.932519   18.257985    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544578    0.409002   19.215866    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397992    2.572799   19.023308    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889396    4.403450   10.126311    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701032    6.566539   10.099317    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370259    6.244533   10.872163    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002719    5.832904   11.644883    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739345    5.515961   12.522557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486923    5.154001   13.325882    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175949    4.782165   14.120374    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658232    6.577171   14.987035    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888697    4.399793   14.984480    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367429    6.225781   15.775625    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090464    5.854513   16.585260    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806529    5.490229   17.508730    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487396    5.091702   18.250844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100737    4.777666   19.034509    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921486    6.960901   18.975857    ( 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 07:56:11  -112.331866  -2.87
iter:   2 07:56:49  -113.610940  -3.01  -2.72
iter:   3 07:57:22  -112.280658  -3.35  -2.17
iter:   4 07:58:01  -112.256015  -4.17  -2.99
iter:   5 07:58:33  -112.254407c -4.80  -3.36
iter:   6 07:59:06  -112.253736c -5.05  -3.40
iter:   7 07:59:44  -112.252800c -5.08  -3.56
iter:   8 08:00:17  -112.252939c -5.63  -3.66
iter:   9 08:00:55  -112.252623c -5.69  -3.83
iter:  10 08:01:28  -112.253300c -5.97  -4.03c
iter:  11 08:02:07  -112.252670c -6.37  -3.95
iter:  12 08:02:40  -112.252713c -6.59  -4.16c
iter:  13 08:03:18  -112.252759c -6.71  -4.26c
iter:  14 08:03:52  -112.252552c -6.73  -4.35c
iter:  15 08:04:31  -112.252588c -7.16  -4.45c
iter:  16 08:05:02  -112.252542c -7.40  -4.53c
iter:  17 08:05:41  -112.252636c -7.48c -4.57c

Converged after 17 iterations.

Dipole moment: (-1.815640, -0.366457, 0.060140) |e|*Ang

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

Kinetic:       -194.654080
Potential:      +28.408502
External:        +0.000000
XC:             +57.848129
Entropy (-ST):   -2.158599
Local:           -2.775888
--------------------------
Free energy:   -113.331936
Extrapolated:  -112.252636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41356    1.41002
  0   291     -0.37794    1.25198
  0   292     -0.35995    1.16603
  0   293     -0.33206    1.02811

  1   290     -0.39256    1.31906
  1   291     -0.36341    1.18279
  1   292     -0.34752    1.10505
  1   293     -0.33322    1.03390


Fermi level: -0.32644

No gap

Forces in eV/Ang:
  0 Pd    0.01755   -0.02075   -0.04657
  1 Au    0.01541   -0.01341   -0.00273
  2 Pd   -0.02319   -0.00139   -0.00072
  3 Pd    0.00903    0.00765    0.00991
  4 Pd    0.01183   -0.01310   -0.01212
  5 Pd    0.02155   -0.01163    0.00962
  6 Pd    0.01883   -0.00183    0.01923
  7 Pd    0.01404   -0.00563    0.01518
  8 Au   -0.04579    0.01471   -0.00260
  9 Pd   -0.00555    0.00985    0.03269
 10 Au    0.02073   -0.00096   -0.02197
 11 Pd   -0.03985    0.00455   -0.00405
 12 Au   -0.02871    0.00955    0.00555
 13 Pd   -0.00124    0.01544    0.00513
 14 Pd    0.00743    0.00323    0.03577
 15 Pd    0.02145   -0.02427   -0.00016
 16 Pd    0.02584    0.00134   -0.01111
 17 Pd   -0.01464   -0.00236   -0.00739
 18 Pd   -0.01832   -0.03324   -0.01296
 19 Au   -0.01501    0.01554    0.01499
 20 Au   -0.01344    0.02191    0.01163
 21 Pd   -0.00327    0.00023   -0.00218
 22 Au    0.00720   -0.00501   -0.03426
 23 Pd    0.02554   -0.01047   -0.02837
 24 Pd    0.01004   -0.00600   -0.00695
 25 Pd   -0.00448    0.01737    0.02309
 26 Pd   -0.00597   -0.00239   -0.00379
 27 Pd    0.03358    0.02227    0.00993
 28 Pd   -0.00484   -0.00430    0.02481
 29 Pd    0.00169    0.02955   -0.01783
 30 Pd   -0.03553    0.00734   -0.02881
 31 Pd    0.01434   -0.02480    0.02975
 32 Pd    0.01223   -0.00118    0.01868
 33 Pd    0.00387    0.00179    0.01255
 34 Au   -0.00413    0.00482    0.01504
 35 Pd   -0.01044   -0.01062   -0.02251
 36 Pd   -0.01456   -0.00479   -0.03898
 37 Pd    0.00187    0.00972   -0.00243
 38 Pd    0.00646   -0.00485    0.01340

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367147   -0.005649   10.190299    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.117602    2.189722   10.060035    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591624    4.050086   10.874463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808699    1.830312   10.875733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241179    3.664276   11.587622    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466954    1.453569   11.595321    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929694    3.317117   12.522693    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152501    1.099314   12.527278    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.665456    2.928430   13.321755    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887397    0.715863   13.345542    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377190    2.575633   14.124346    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590966    0.351714   14.146341    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100285    2.195707   15.000797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282526   -0.020028   14.953891    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802776    1.820955   15.827542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580899    4.041149   15.809841    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491555    1.457943   16.604750    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283005    3.652045   16.606986    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223489    1.115547   17.483061    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.011645    3.311432   17.653926    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880128    0.716581   18.403534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.737251    2.931251   18.258112    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544660    0.409204   19.213587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401861    2.570492   19.017659    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892164    4.401961   10.126301    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701548    6.569746   10.103013    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368585    6.244985   10.869588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005595    5.835427   11.645226    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737692    5.515791   12.526752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486208    5.157929   13.322723    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170810    4.783261   14.115253    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660286    6.574098   14.993650    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889790    4.398671   14.989659    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368348    6.227015   15.779132    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089336    5.853814   16.585142    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805134    5.488165   17.506654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485437    5.090843   18.244342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098733    4.780635   19.032610    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.920033    6.960166   18.975946    ( 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 08:06:31  -112.491996  -3.19
iter:   2 08:07:09  -117.516942  -2.41  -2.48
iter:   3 08:07:41  -112.413906  -2.89  -1.88
iter:   4 08:08:19  -112.267391  -3.71  -2.68
iter:   5 08:08:52  -112.258449c -4.48  -3.31
iter:   6 08:09:30  -112.258499c -5.26  -3.57
iter:   7 08:10:03  -112.257444c -5.36  -3.70
iter:   8 08:10:42  -112.257474c -5.85  -3.76
iter:   9 08:11:15  -112.257637c -6.17  -4.00
iter:  10 08:11:51  -112.257394c -6.36  -4.09c
iter:  11 08:12:26  -112.257726c -6.32  -4.21c
iter:  12 08:12:58  -112.257551c -6.74  -4.19c
iter:  13 08:13:36  -112.257576c -7.11  -4.37c
iter:  14 08:14:07  -112.257359c -6.92  -4.40c
iter:  15 08:14:47  -112.257331c -7.39  -4.57c
iter:  16 08:15:19  -112.257373c -7.70c -4.62c

Converged after 16 iterations.

Dipole moment: (-1.850781, -0.211047, 0.042202) |e|*Ang

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

Kinetic:       -194.535174
Potential:      +28.299243
External:        +0.000000
XC:             +57.840302
Entropy (-ST):   -2.157253
Local:           -2.783117
--------------------------
Free energy:   -113.336000
Extrapolated:  -112.257373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41426    1.41141
  0   291     -0.37845    1.25270
  0   292     -0.35986    1.16382
  0   293     -0.33203    1.02616

  1   290     -0.39281    1.31858
  1   291     -0.36383    1.18307
  1   292     -0.34658    1.09859
  1   293     -0.33340    1.03302


Fermi level: -0.32679

No gap

Forces in eV/Ang:
  0 Pd    0.00738   -0.00568   -0.01219
  1 Au    0.00757   -0.00176    0.00099
  2 Pd    0.00188    0.00101    0.00251
  3 Pd    0.01192   -0.00410    0.01235
  4 Pd    0.01221    0.01077   -0.01372
  5 Pd    0.00881   -0.01274    0.00156
  6 Pd   -0.00745    0.00843    0.00062
  7 Pd    0.00976   -0.01115   -0.01617
  8 Au   -0.00192    0.00365    0.01139
  9 Pd   -0.01070    0.00653    0.02651
 10 Au   -0.00414    0.00255   -0.01334
 11 Pd   -0.00885    0.00752    0.00506
 12 Au   -0.00014   -0.00510    0.00110
 13 Pd   -0.00367   -0.00807    0.00507
 14 Pd   -0.00559    0.00174    0.01439
 15 Pd    0.01026   -0.01165   -0.01072
 16 Pd    0.00355    0.00487   -0.01547
 17 Pd   -0.00702    0.00267   -0.00197
 18 Pd   -0.00620   -0.01617    0.00416
 19 Au   -0.01610   -0.00840    0.00828
 20 Au   -0.01802    0.00730    0.01111
 21 Pd    0.00089    0.00479    0.00159
 22 Au    0.00420   -0.00010   -0.02940
 23 Pd    0.01497   -0.00131   -0.01679
 24 Pd   -0.00142   -0.00268    0.00223
 25 Pd    0.00026    0.00168    0.02446
 26 Pd    0.00593   -0.00375    0.00559
 27 Pd    0.01362    0.00921    0.00031
 28 Pd   -0.00080    0.00605    0.01593
 29 Pd   -0.00559    0.00119   -0.00326
 30 Pd   -0.00283    0.01701   -0.00635
 31 Pd    0.00869   -0.00382    0.00691
 32 Pd   -0.00803    0.00498    0.00934
 33 Pd   -0.00171    0.00011   -0.00949
 34 Au   -0.00541   -0.00082    0.00096
 35 Pd    0.00388   -0.00304   -0.00613
 36 Pd   -0.00457   -0.00236   -0.01677
 37 Pd   -0.01008    0.00426    0.00339
 38 Pd    0.01183   -0.00311    0.00624

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.502    17.502   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.611    72.611   1.3% ||
Hamiltonian:                                13.697     0.062   0.0% |
 Atomic:                                     4.639     3.795   0.1% |
  XC Correction:                             0.844     0.844   0.0% |
 Calculate atomic Hamiltonians:              4.587     4.587   0.1% |
 Communicate:                                0.255     0.255   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 4.116     4.116   0.1% |
LCAO initialization:                        46.251     0.323   0.0% |
 LCAO eigensolver:                           4.220     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.151     0.151   0.0% |
  Orbital Layouts:                           0.230     0.230   0.0% |
  Potential matrix:                          3.770     3.770   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              40.719    40.719   0.7% |
 Set positions (LCAO WFS):                   0.990     0.252   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.475     0.475   0.0% |
  ST tci:                                    0.203     0.203   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.538     0.538   0.0% |
Redistribute:                                0.097     0.097   0.0% |
SCF-cycle:                                5570.917   374.590   6.5% |--|
 Davidson:                                4526.405   928.482  16.1% |-----|
  Apply H:                                 427.159   417.955   7.3% |--|
   HMM T:                                    9.203     9.203   0.2% |
  Subspace diag:                           780.672     0.030   0.0% |
   calc_h_matrix:                          565.695   137.785   2.4% ||
    Apply H:                               427.910   417.949   7.3% |--|
     HMM T:                                  9.962     9.962   0.2% |
   diagonalize:                             19.956    19.956   0.3% |
   rotate_psi:                             194.991   194.991   3.4% ||
  calc. matrices:                         1706.120   852.908  14.8% |-----|
   Apply H:                                853.212   834.839  14.5% |-----|
    HMM T:                                  18.374    18.374   0.3% |
  diagonalize:                             312.421   312.421   5.4% |-|
  rotate_psi:                              371.551   371.551   6.5% |--|
 Density:                                  399.231     0.005   0.0% |
  Atomic density matrices:                   2.599     2.599   0.0% |
  Mix:                                     149.905   149.905   2.6% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          246.618   246.613   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              255.661     1.398   0.0% |
  Atomic:                                   44.146    23.803   0.4% |
   XC Correction:                           20.343    20.343   0.4% |
  Calculate atomic Hamiltonians:           109.534   109.534   1.9% ||
  Communicate:                               4.548     4.548   0.1% |
  Poisson:                                   0.792     0.792   0.0% |
  XC 3D grid:                               95.243    95.243   1.7% ||
 Orthonormalize:                            15.030     0.002   0.0% |
  calc_s_matrix:                             2.669     2.669   0.0% |
  inverse-cholesky:                          0.262     0.262   0.0% |
  projections:                               8.376     8.376   0.1% |
  rotate_psi_s:                              3.721     3.721   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.271    31.271   0.5% |
-------------------------------------------------------------------
Total:                                              5752.884 100.0%

Memory usage: 958.11 MiB
Date: Mon Mar 27 08:15:30 2023
