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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 07:03:38 2023
Arch:   x86_64
Pid:    36725
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: 174.16 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      Pd     Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Au     Au                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                APd    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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     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)
  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 07:05:42  -145.278186
iter:   2 07:06:30  -135.877459  -1.31  -1.20
iter:   3 07:07:19  -130.197332  -1.59  -1.27
iter:   4 07:08:07  -122.011176  -0.56  -1.31
iter:   5 07:08:55  -126.318260  -1.37  -1.66
iter:   6 07:09:42  -115.534916  -2.04  -1.66
iter:   7 07:10:30  -113.463485  -2.28  -1.84
iter:   8 07:11:18  -112.480464  -2.11  -1.90
iter:   9 07:12:05  -112.609933  -2.42  -2.02
iter:  10 07:12:53  -112.412825c -2.79  -2.07
iter:  11 07:13:40  -112.214750  -3.31  -2.14
iter:  12 07:14:27  -112.024282  -2.75  -2.20
iter:  13 07:15:16  -112.014712c -3.22  -2.40
iter:  14 07:16:05  -112.002677c -3.74  -2.56
iter:  15 07:16:52  -111.993141c -3.60  -2.63
iter:  16 07:17:40  -112.002199c -3.99  -2.72
iter:  17 07:18:28  -111.976068c -4.37  -2.73
iter:  18 07:19:16  -111.968010c -4.18  -2.88
iter:  19 07:20:05  -111.968647c -4.57  -3.04
iter:  20 07:20:52  -111.967991c -4.81  -3.14
iter:  21 07:21:39  -111.967056c -4.89  -3.25
iter:  22 07:22:27  -111.968695c -5.42  -3.36
iter:  23 07:23:14  -111.967302c -5.08  -3.34
iter:  24 07:24:02  -111.966792c -5.67  -3.57
iter:  25 07:24:50  -111.966521c -5.69  -3.68
iter:  26 07:25:38  -111.966349c -6.24  -3.98
iter:  27 07:26:27  -111.966247c -6.41  -4.09c
iter:  28 07:27:16  -111.966186c -6.49  -4.17c
iter:  29 07:28:06  -111.966214c -6.73  -4.26c
iter:  30 07:28:58  -111.966204c -7.56c -4.43c

Converged after 30 iterations.

Dipole moment: (0.663742, -0.169875, 0.067148) |e|*Ang

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

Kinetic:       -185.565258
Potential:      +21.037716
External:        +0.000000
XC:             +56.454201
Entropy (-ST):   -2.197718
Local:           -2.794004
--------------------------
Free energy:   -113.065063
Extrapolated:  -111.966204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38860    1.40749
  0   291     -0.35076    1.23869
  0   292     -0.33850    1.18008
  0   293     -0.31545    1.06673

  1   290     -0.37426    1.34601
  1   291     -0.34920    1.23130
  1   292     -0.31865    1.08263
  1   293     -0.31242    1.05162


Fermi level: -0.30208

No gap

Forces in eV/Ang:
  0 Pd    0.15531    0.03987    0.54258
  1 Au    0.03794   -0.00139   -0.00914
  2 Au    0.16862   -0.25310   -0.71859
  3 Pd    0.08670   -0.09818    0.11647
  4 Pd    0.09764   -0.01229   -0.26116
  5 Pd   -0.01380   -0.16486   -0.14536
  6 Pd   -0.09842    0.05329   -0.02702
  7 Pd   -0.27383    0.04134   -0.11591
  8 Pd   -0.07384   -0.41237    0.24019
  9 Pd    0.19577    0.23755   -0.08813
 10 Pd   -0.00472   -0.06531   -0.06874
 11 Pd    0.06856    0.06487   -0.10606
 12 Au    0.01042    0.00101   -0.01293
 13 Pd   -0.14073   -0.14811   -0.02449
 14 Pd   -0.04285    0.04414   -0.03750
 15 Pd   -0.03102    0.00345   -0.01667
 16 Au    0.07531    0.12701   -0.22251
 17 Pd    0.10028    0.15980    0.13428
 18 Pd    0.21046    0.17503    0.36637
 19 Pd   -0.00457   -0.08888    0.35426
 20 Pd    0.00554    0.11369   -0.03864
 21 Pd   -0.11697   -0.00613    0.02621
 22 Au   -0.15463    0.01686    0.58665
 23 Pd    0.17797    0.19339   -0.12212
 24 Pd   -0.14362    0.05240    0.04751
 25 Pd    0.02997    0.00773   -0.06704
 26 Pd    0.12756    0.22212   -0.11314
 27 Pd   -0.29007   -0.02629   -0.26124
 28 Au   -0.42438    0.13993    0.07779
 29 Au    0.35567    0.05650    0.28642
 30 Pd    0.10991    0.14320    0.04116
 31 Pd    0.05574    0.10935    0.10671
 32 Pd   -0.03931   -0.02465   -0.07537
 33 Pd   -0.11609   -0.15865   -0.06952
 34 Pd    0.10116   -0.24617   -0.00566
 35 Au    0.04497    0.02247    0.59332
 36 Pd    0.08220   -0.16789   -0.02388
 37 Pd   -0.10854   -0.11061   -0.41112
 38 Pd   -0.21755   -0.03996   -0.44074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295180    0.003987   10.123272    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078275    2.198073   10.068100    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604262    4.004746   10.816380    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801238    1.822025   10.899886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289413    3.662457   11.681348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483436    1.448988   11.692928    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962056    3.302647   12.523987    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149682    1.103240   12.515099    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682600    2.889712   13.369934    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914729    0.756492   13.337102    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381760    2.558050   14.158266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594256    0.372856   14.154534    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075524    2.198313   14.983073    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265575   -0.014811   14.981916    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788283    1.836257   15.799841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584298    4.030400   15.801924    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492348    1.478175   16.600565    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289677    3.679666   16.636244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198112    1.116609   17.478678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971441    3.288430   17.477468    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895705    0.744106   18.257402    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678287    2.930336   18.263888    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571937    0.368055   19.139156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400030    2.583920   19.068279    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854952    4.401664   10.073765    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667143    6.595409   10.062310    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394988    6.250479   10.876925    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045474    5.859269   11.681341    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.724292    5.509523   12.534468    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.520384    5.134811   13.374557    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188056    4.777113   14.169256    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669721    6.605571   14.995036    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865383    4.393959   14.976829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370623    6.212403   15.796639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084597    5.837282   16.622250    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771227    5.497777   17.501374    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493036    5.112373   18.258878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166212    4.751731   19.039380    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950142    6.957009   19.036418    ( 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 07:30:14  -114.373777  -1.60
iter:   2 07:31:05  -115.336700  -1.97  -2.04
iter:   3 07:31:57  -115.210423  -2.27  -2.01
iter:   4 07:32:49  -112.515294  -2.79  -1.99
iter:   5 07:33:41  -112.353840  -3.23  -2.43
iter:   6 07:34:32  -112.255192c -3.48  -2.56
iter:   7 07:35:25  -112.245394c -3.64  -2.73
iter:   8 07:36:17  -112.221454c -3.83  -2.83
iter:   9 07:37:10  -112.216552c -4.37  -2.98
iter:  10 07:38:02  -112.214283c -4.81  -3.09
iter:  11 07:38:54  -112.220734c -4.66  -3.17
iter:  12 07:39:46  -112.215701c -4.86  -3.11
iter:  13 07:40:38  -112.212538c -5.19  -3.25
iter:  14 07:41:31  -112.212807c -5.41  -3.44
iter:  15 07:42:24  -112.212183c -5.53  -3.51
iter:  16 07:43:17  -112.212125c -5.51  -3.63
iter:  17 07:44:10  -112.212358c -5.80  -3.84
iter:  18 07:45:02  -112.212190c -6.16  -3.74
iter:  19 07:45:56  -112.211972c -6.45  -3.85
iter:  20 07:46:49  -112.211941c -6.32  -3.99
iter:  21 07:47:42  -112.211831c -6.51  -4.07c
iter:  22 07:48:35  -112.211816c -6.62  -4.16c
iter:  23 07:49:27  -112.211806c -7.12  -4.29c
iter:  24 07:50:20  -112.211876c -7.14  -4.31c
iter:  25 07:51:14  -112.211827c -7.36  -4.20c
iter:  26 07:52:07  -112.211870c -7.26  -4.44c
iter:  27 07:53:00  -112.211861c -7.60c -4.56c

Converged after 27 iterations.

Dipole moment: (1.263734, 0.940731, -0.066373) |e|*Ang

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

Kinetic:       -192.724719
Potential:      +27.037954
External:        +0.000000
XC:             +57.356350
Entropy (-ST):   -2.191889
Local:           -2.785501
--------------------------
Free energy:   -113.307805
Extrapolated:  -112.211861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40480    1.41676
  0   291     -0.36758    1.25209
  0   292     -0.35049    1.17053
  0   293     -0.32730    1.05622

  1   290     -0.38734    1.34209
  1   291     -0.36243    1.22783
  1   292     -0.33196    1.07937
  1   293     -0.32331    1.03630


Fermi level: -0.31605

No gap

Forces in eV/Ang:
  0 Pd    0.10472    0.01515    0.27215
  1 Au    0.09050    0.00544   -0.03433
  2 Au    0.05765   -0.00710   -0.15617
  3 Pd    0.03284    0.02063    0.01989
  4 Pd   -0.05052    0.02740   -0.17220
  5 Pd   -0.04505    0.03328   -0.12728
  6 Pd   -0.08568    0.00646   -0.02866
  7 Pd   -0.07485    0.06752    0.04563
  8 Pd    0.08010    0.09762   -0.05788
  9 Pd   -0.06109   -0.06869   -0.03461
 10 Pd    0.07522    0.03475   -0.09355
 11 Pd    0.06086   -0.00090   -0.03664
 12 Au   -0.08102   -0.03215    0.03196
 13 Pd   -0.03811    0.01946    0.07843
 14 Pd   -0.01871    0.00919    0.07553
 15 Pd   -0.11141    0.03348    0.03169
 16 Au    0.01770   -0.09123    0.12859
 17 Pd    0.06271   -0.00922   -0.10408
 18 Pd    0.09376    0.07245    0.13355
 19 Pd    0.06605   -0.03828    0.19364
 20 Pd    0.08384    0.01001    0.01481
 21 Pd    0.00067   -0.07892    0.01970
 22 Au   -0.10713    0.10495    0.14690
 23 Pd    0.02334    0.02918   -0.09793
 24 Pd   -0.04186   -0.01274    0.06343
 25 Pd    0.06772   -0.04654    0.06051
 26 Pd   -0.04130    0.00535   -0.05908
 27 Pd   -0.24132   -0.08786   -0.13085
 28 Au    0.18451   -0.03899   -0.04976
 29 Au   -0.13196   -0.08787   -0.26556
 30 Pd    0.08139    0.00690   -0.01106
 31 Pd   -0.06188    0.00950    0.07180
 32 Pd    0.05708   -0.00151    0.12198
 33 Pd    0.07878    0.09722    0.17210
 34 Pd    0.04378    0.03156   -0.05303
 35 Au    0.08058   -0.02360    0.27714
 36 Pd   -0.01173   -0.04983   -0.02935
 37 Pd   -0.03405   -0.05650   -0.18201
 38 Pd   -0.21064   -0.00817   -0.24581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312989    0.007106   10.173894    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090660    2.198703   10.063566    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616662    3.995965   10.774618    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808008    1.821514   10.905984    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286208    3.665465   11.651884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477430    1.447960   11.672637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948379    3.305110   12.519596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131869    1.112888   12.517127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690208    2.888919   13.370270    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913280    0.755407   13.330067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390922    2.560312   14.144542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603929    0.374770   14.146688    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065822    2.194365   14.986625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256465   -0.017026   14.990858    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784629    1.838772   15.808018    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569541    4.034652   15.805325    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496890    1.470849   16.609533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300568    3.683514   16.627555    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216286    1.131040   17.506645    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979472    3.280917   17.512493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906254    0.748895   18.258029    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674718    2.920378   18.267144    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.553851    0.381570   19.175652    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.408475    2.593569   19.052347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845287    4.401724   10.083099    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676460    6.589890   10.067705    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393859    6.258076   10.866080    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006551    5.847575   11.656990    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733878    5.509067   12.530738    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.515156    5.125701   13.350633    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201561    4.782438   14.169173    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663803    6.610160   15.007253    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871219    4.393002   14.989572    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376749    6.219482   15.815769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093174    5.833502   16.615509    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782604    5.495558   17.554196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494151    5.100965   18.254501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158609    4.741286   19.004018    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917282    6.954751   18.992236    ( 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 07:54:16  -114.574321  -1.81
iter:   2 07:55:08  -118.035629  -1.83  -2.03
iter:   3 07:56:00  -114.837136  -2.18  -1.91
iter:   4 07:56:52  -112.483742  -2.90  -2.06
iter:   5 07:58:07  -112.359596  -3.32  -2.64
iter:   6 07:59:06  -112.324374c -3.88  -2.73
iter:   7 07:59:57  -112.319188c -4.21  -2.97
iter:   8 08:00:48  -112.315490c -4.50  -3.05
iter:   9 08:01:40  -112.314175c -4.56  -3.14
iter:  10 08:02:32  -112.313114c -5.10  -3.23
iter:  11 08:03:24  -112.314580c -5.23  -3.34
iter:  12 08:04:16  -112.312705c -5.13  -3.33
iter:  13 08:05:08  -112.311933c -5.21  -3.43
iter:  14 08:06:00  -112.312202c -5.58  -3.64
iter:  15 08:06:52  -112.311855c -6.03  -3.70
iter:  16 08:07:45  -112.311835c -5.78  -3.77
iter:  17 08:08:37  -112.312032c -5.91  -3.92
iter:  18 08:09:28  -112.311533c -6.30  -3.80
iter:  19 08:10:20  -112.311520c -6.73  -4.14c
iter:  20 08:11:11  -112.311474c -6.77  -4.24c
iter:  21 08:12:03  -112.311440c -6.93  -4.33c
iter:  22 08:12:56  -112.311444c -7.09  -4.35c
iter:  23 08:13:48  -112.311439c -7.46c -4.50c

Converged after 23 iterations.

Dipole moment: (1.011550, 1.181867, -0.099268) |e|*Ang

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

Kinetic:       -194.055715
Potential:      +27.970153
External:        +0.000000
XC:             +57.659490
Entropy (-ST):   -2.178117
Local:           -2.796309
--------------------------
Free energy:   -113.400497
Extrapolated:  -112.311439

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41921    1.42065
  0   291     -0.38356    1.26388
  0   292     -0.36066    1.15450
  0   293     -0.33900    1.04743

  1   290     -0.40122    1.34396
  1   291     -0.36985    1.19902
  1   292     -0.34375    1.07108
  1   293     -0.33290    1.01697


Fermi level: -0.32951

No gap

Forces in eV/Ang:
  0 Pd    0.07815   -0.01085    0.03013
  1 Au    0.08049   -0.03047   -0.02763
  2 Au   -0.01362    0.01807   -0.07583
  3 Pd   -0.00918    0.06776   -0.01679
  4 Pd   -0.07300   -0.01397   -0.11397
  5 Pd   -0.04630    0.09272   -0.06773
  6 Pd    0.00032    0.00659    0.05203
  7 Pd    0.03782    0.00142    0.13191
  8 Pd    0.02245    0.12672   -0.08352
  9 Pd   -0.07294   -0.04139    0.06011
 10 Pd   -0.01471    0.07616   -0.00324
 11 Pd   -0.03955   -0.01372    0.03045
 12 Au    0.02733   -0.01593    0.04868
 13 Pd    0.07328    0.01590   -0.00749
 14 Pd   -0.00206   -0.02986   -0.00370
 15 Pd    0.01473    0.01880   -0.00864
 16 Au    0.01205   -0.01580    0.07794
 17 Pd   -0.02925   -0.07446   -0.20103
 18 Pd    0.06437    0.00503   -0.00186
 19 Pd    0.06611    0.02084    0.05386
 20 Pd    0.03659   -0.06136    0.06940
 21 Pd    0.06611   -0.04218    0.04673
 22 Au   -0.09163    0.06187    0.04995
 23 Pd   -0.04866   -0.02557   -0.02742
 24 Pd    0.03089   -0.02074    0.04829
 25 Pd    0.05098   -0.01806    0.04114
 26 Pd   -0.09721   -0.03932   -0.06860
 27 Pd   -0.01810   -0.06808    0.03246
 28 Au    0.02933   -0.03168   -0.01194
 29 Au   -0.04298    0.00176   -0.07301
 30 Pd   -0.05455   -0.01878   -0.05365
 31 Pd   -0.02707   -0.05316    0.03968
 32 Pd    0.04209   -0.00735    0.08838
 33 Pd    0.03813    0.02756   -0.00875
 34 Pd    0.04236    0.05565   -0.06020
 35 Au    0.03398   -0.00138    0.10316
 36 Pd   -0.00971    0.00644   -0.00647
 37 Pd   -0.00867    0.01835   -0.02267
 38 Pd   -0.14696    0.01068   -0.03111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329958    0.006968   10.197822    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.105017    2.194770   10.058619    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.620194    3.992802   10.744442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809633    1.829128   10.906821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276958    3.664185   11.625801    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469558    1.457889   11.656575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943690    3.307318   12.525092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128811    1.116039   12.533712    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694122    2.900140   13.362405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905789    0.752783   13.335164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391182    2.570181   14.139762    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601977    0.374282   14.147379    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067190    2.191263   14.993845    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262099   -0.017436   14.991764    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782868    1.836000   15.809064    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567409    4.038271   15.804796    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500642    1.468607   16.619212    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300721    3.676662   16.600317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232243    1.137657   17.518281    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990252    3.280637   17.533176    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913852    0.743412   18.266942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681097    2.912172   18.274554    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535021    0.393439   19.199289    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.406461    2.595149   19.043070    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845081    4.399668   10.092518    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686000    6.586202   10.073655    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382293    6.257690   10.852691    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990531    5.835205   11.651752    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734515    5.506591   12.529251    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.512863    5.124416   13.338732    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199115    4.783174   14.162533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659453    6.605664   15.017034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877776    4.391451   15.003557    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381821    6.222811   15.818447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102330    5.836702   16.605705    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790588    5.495119   17.589110    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494231    5.096730   18.252223    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154099    4.739650   18.986659    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.886526    6.955079   18.971148    ( 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 08:15:04  -112.685733  -2.22
iter:   2 08:15:54  -112.907133  -2.69  -2.44
iter:   3 08:16:45  -113.030002  -2.99  -2.39
iter:   4 08:17:36  -112.382421  -3.49  -2.29
iter:   5 08:18:27  -112.360684  -4.25  -2.90
iter:   6 08:19:17  -112.357904c -4.45  -3.11
iter:   7 08:20:08  -112.355056c -4.54  -3.19
iter:   8 08:20:59  -112.354576c -4.84  -3.31
iter:   9 08:21:56  -112.353761c -5.13  -3.43
iter:  10 08:22:46  -112.354145c -5.22  -3.60
iter:  11 08:23:38  -112.353918c -5.59  -3.63
iter:  12 08:24:30  -112.353453c -5.93  -3.70
iter:  13 08:25:22  -112.353476c -6.06  -3.88
iter:  14 08:26:13  -112.353329c -6.24  -4.00
iter:  15 08:27:05  -112.353291c -6.28  -4.11c
iter:  16 08:27:57  -112.353221c -6.60  -4.18c
iter:  17 08:28:48  -112.353265c -6.94  -4.19c
iter:  18 08:29:39  -112.353209c -7.12  -4.14c
iter:  19 08:30:31  -112.353192c -7.07  -4.29c
iter:  20 08:31:23  -112.353235c -7.26  -4.38c
iter:  21 08:32:16  -112.353228c -7.36  -4.46c
iter:  22 08:33:08  -112.353243c -7.58c -4.52c

Converged after 22 iterations.

Dipole moment: (0.778307, 1.113499, -0.093908) |e|*Ang

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

Kinetic:       -196.087993
Potential:      +29.635932
External:        +0.000000
XC:             +57.957429
Entropy (-ST):   -2.164870
Local:           -2.776176
--------------------------
Free energy:   -113.435678
Extrapolated:  -112.353243

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43204    1.42877
  0   291     -0.39463    1.26483
  0   292     -0.36760    1.13534
  0   293     -0.34952    1.04573

  1   290     -0.41287    1.34743
  1   291     -0.37768    1.18442
  1   292     -0.35417    1.06892
  1   293     -0.34075    1.00194


Fermi level: -0.34037

No gap

Forces in eV/Ang:
  0 Pd    0.04655   -0.00646   -0.02913
  1 Au    0.02859   -0.04265    0.01807
  2 Au   -0.03820    0.02611   -0.03916
  3 Pd   -0.01881    0.03500   -0.00066
  4 Pd   -0.02113   -0.05831   -0.06128
  5 Pd    0.00368    0.00381    0.01593
  6 Pd   -0.00536   -0.02000    0.05943
  7 Pd    0.02189    0.01068    0.04601
  8 Pd   -0.01844    0.04223   -0.03938
  9 Pd   -0.00550    0.00799    0.04909
 10 Pd   -0.05171   -0.01044   -0.00934
 11 Pd   -0.01643    0.04226   -0.00483
 12 Au    0.06044    0.01902    0.03349
 13 Pd    0.01228    0.01971   -0.01673
 14 Pd    0.03993   -0.02183   -0.01238
 15 Pd    0.02101   -0.01140   -0.00352
 16 Au   -0.00103   -0.02948   -0.01581
 17 Pd   -0.00915   -0.00703   -0.05901
 18 Pd    0.02573   -0.02335   -0.02646
 19 Pd    0.03328    0.04008   -0.01317
 20 Pd   -0.01394   -0.05054    0.04224
 21 Pd    0.03733    0.01698    0.01478
 22 Au   -0.05198   -0.02136    0.01488
 23 Pd   -0.01881   -0.01003    0.00915
 24 Pd    0.03626   -0.00451    0.00365
 25 Pd   -0.00033    0.01795    0.01123
 26 Pd   -0.02423    0.00037   -0.02686
 27 Pd    0.01887    0.02967    0.05393
 28 Au   -0.00650   -0.02895    0.01595
 29 Au   -0.02496    0.03670   -0.03325
 30 Pd   -0.01855   -0.01129   -0.05092
 31 Pd    0.00850   -0.06270    0.03538
 32 Pd    0.00633   -0.00750    0.03950
 33 Pd    0.02693    0.00441   -0.03161
 34 Pd   -0.00364    0.00902   -0.04120
 35 Au   -0.02156    0.00666    0.01410
 36 Pd    0.04179    0.01154   -0.00919
 37 Pd   -0.02768    0.02812   -0.02167
 38 Pd   -0.06854    0.01520    0.05852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341051    0.006421   10.203716    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112655    2.188501   10.059614    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617172    3.994551   10.729041    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808186    1.835010   10.907565    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272240    3.656581   11.609880    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467976    1.460025   11.653602    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940761    3.305407   12.533484    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129198    1.118946   12.542961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693069    2.907301   13.356037    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903709    0.753475   13.341829    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385296    2.570845   14.136322    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600396    0.379946   14.146065    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074485    2.192800   14.999908    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263819   -0.015295   14.990529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787372    1.832890   15.808342    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568388    4.037862   15.804523    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501714    1.463805   16.619575    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300637    3.674944   16.586750    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240513    1.137355   17.519949    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997379    3.285050   17.538936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914441    0.736310   18.274184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686752    2.911916   18.278224    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522837    0.394156   19.209654    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404563    2.595211   19.040929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848758    4.398746   10.095689    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688655    6.587351   10.076675    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376944    6.258578   10.845524    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986128    5.835630   11.655332    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734202    5.502443   12.530797    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.509070    5.128204   13.330264    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197550    4.782468   14.154646    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659256    6.597141   15.024738    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880341    4.390062   15.012461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386738    6.224494   15.816475    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104487    5.837896   16.597835    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790372    5.495730   17.603008    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.499889    5.096226   18.250169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148824    4.741954   18.976898    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.868501    6.956882   18.970321    ( 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 08:34:27  -112.398033  -2.77
iter:   2 08:35:19  -112.378642  -3.61  -2.95
iter:   3 08:36:12  -112.413386c -4.08  -3.14
iter:   4 08:37:04  -112.374411c -4.38  -2.85
iter:   5 08:37:56  -112.369172c -4.84  -3.21
iter:   6 08:38:48  -112.368445c -5.05  -3.37
iter:   7 08:39:41  -112.367711c -5.05  -3.49
iter:   8 08:40:33  -112.367571c -5.41  -3.65
iter:   9 08:41:26  -112.367875c -5.74  -3.77
iter:  10 08:42:19  -112.368070c -5.77  -3.73
iter:  11 08:43:12  -112.367237c -5.94  -3.70
iter:  12 08:44:04  -112.367304c -6.22  -3.97
iter:  13 08:44:55  -112.367218c -6.70  -4.12c
iter:  14 08:45:46  -112.367193c -6.75  -4.20c
iter:  15 08:46:38  -112.367168c -6.72  -4.33c
iter:  16 08:47:30  -112.367153c -6.96  -4.36c
iter:  17 08:48:22  -112.367099c -7.33  -4.37c
iter:  18 08:49:14  -112.367124c -7.62c -4.58c

Converged after 18 iterations.

Dipole moment: (0.723969, 0.951832, -0.076686) |e|*Ang

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

Kinetic:       -196.269625
Potential:      +29.741957
External:        +0.000000
XC:             +58.021125
Entropy (-ST):   -2.159677
Local:           -2.780743
--------------------------
Free energy:   -113.446962
Extrapolated:  -112.367124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43699    1.43257
  0   291     -0.39876    1.26539
  0   292     -0.36947    1.12478
  0   293     -0.35354    1.04576

  1   290     -0.41722    1.34891
  1   291     -0.38074    1.17981
  1   292     -0.35840    1.06999
  1   293     -0.34429    0.99955


Fermi level: -0.34438

No gap

Forces in eV/Ang:
  0 Pd    0.01577   -0.01367   -0.01347
  1 Au    0.01899   -0.01058    0.02655
  2 Au   -0.00725    0.01224   -0.01622
  3 Pd   -0.00651    0.01164    0.00910
  4 Pd   -0.01144   -0.02269   -0.04327
  5 Pd    0.00312   -0.00642    0.00317
  6 Pd   -0.01222   -0.00141    0.01315
  7 Pd    0.02182   -0.00417    0.02564
  8 Pd   -0.01898    0.02018   -0.02751
  9 Pd   -0.00038    0.00511    0.02037
 10 Pd   -0.01133    0.01625   -0.01220
 11 Pd   -0.02237    0.01389   -0.02820
 12 Au    0.01628   -0.00384    0.03648
 13 Pd    0.02436    0.01146   -0.01113
 14 Pd    0.02762   -0.01619    0.02863
 15 Pd    0.02682   -0.01410    0.00577
 16 Au    0.01368    0.00404    0.01576
 17 Pd   -0.00400   -0.01870   -0.01655
 18 Pd   -0.00523   -0.00762   -0.00669
 19 Pd    0.01875    0.00580   -0.00540
 20 Pd   -0.01619   -0.00830    0.01711
 21 Pd    0.02124    0.00656    0.00186
 22 Au   -0.02677    0.00119   -0.01088
 23 Pd   -0.00924   -0.01461   -0.01610
 24 Pd    0.00338   -0.00421    0.00844
 25 Pd    0.00666    0.01781    0.02114
 26 Pd   -0.00118    0.00442   -0.01427
 27 Pd    0.01935    0.01696    0.02585
 28 Au   -0.02891    0.00163    0.01382
 29 Au    0.02298    0.00998   -0.02001
 30 Pd   -0.02946   -0.01115   -0.05011
 31 Pd    0.01351   -0.02484    0.02860
 32 Pd    0.00434    0.00219    0.01953
 33 Pd    0.00442   -0.01274   -0.03277
 34 Pd   -0.00755    0.00592   -0.00716
 35 Au   -0.02220    0.00920    0.01219
 36 Pd    0.00216   -0.00649   -0.01679
 37 Pd   -0.01271    0.00423   -0.02205
 38 Pd   -0.02847    0.01239    0.03544

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352625    0.003908   10.210386    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.122339    2.182985   10.064057    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615533    3.996700   10.712097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806912    1.840877   10.910098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266595    3.648636   11.589145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466500    1.460900   11.649577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935610    3.304548   12.540458    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131709    1.120725   12.554152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690054    2.915679   13.347058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901720    0.754427   13.348953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380863    2.575217   14.130896    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596078    0.385484   14.139858    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080661    2.192337   15.010552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268963   -0.012336   14.988619    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794221    1.828280   15.813744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572422    4.035793   15.805596    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505409    1.461273   16.624150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300673    3.670318   16.573391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246793    1.137525   17.522782    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006090    3.287834   17.545538    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913363    0.730910   18.281951    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693873    2.911436   18.281444    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.508530    0.396873   19.218105    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402332    2.593490   19.034886    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850576    4.397316   10.100449    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692835    6.590373   10.082991    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372715    6.260344   10.837127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.982912    5.836826   11.659559    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.729604    5.500288   12.533664    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.510598    5.131201   13.319405    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192203    4.780569   14.140923    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660716    6.588133   15.035711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883518    4.389503   15.022888    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391031    6.223928   15.811218    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105790    5.839611   16.590985    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787900    5.497489   17.619691    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503334    5.093570   18.245564    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142803    4.743010   18.963609    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.848601    6.959905   18.970965    ( 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 08:50:30  -112.431479  -2.63
iter:   2 08:51:21  -112.464490  -3.33  -2.82
iter:   3 08:52:15  -112.528332c -3.65  -2.75
iter:   4 08:53:08  -112.378266c -4.09  -2.59
iter:   5 08:53:58  -112.374913c -4.74  -3.23
iter:   6 08:54:49  -112.374196c -4.91  -3.33
iter:   7 08:55:39  -112.373276c -4.94  -3.45
iter:   8 08:56:30  -112.373055c -5.35  -3.64
iter:   9 08:57:20  -112.372973c -5.45  -3.77
iter:  10 08:58:10  -112.373090c -5.76  -3.90
iter:  11 08:59:00  -112.372856c -6.11  -3.83
iter:  12 08:59:50  -112.372737c -6.30  -4.09c
iter:  13 09:00:41  -112.372802c -6.50  -4.24c
iter:  14 09:01:30  -112.372678c -6.60  -4.35c
iter:  15 09:02:21  -112.372668c -6.97  -4.54c
iter:  16 09:03:11  -112.372691c -7.31  -4.61c
iter:  17 09:04:01  -112.372677c -7.52c -4.55c

Converged after 17 iterations.

Dipole moment: (0.649882, 0.793496, -0.059467) |e|*Ang

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

Kinetic:       -196.271893
Potential:      +29.708458
External:        +0.000000
XC:             +58.041918
Entropy (-ST):   -2.153561
Local:           -2.774381
--------------------------
Free energy:   -113.449458
Extrapolated:  -112.372677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44213    1.43838
  0   291     -0.40248    1.26544
  0   292     -0.37051    1.11164
  0   293     -0.35706    1.04482

  1   290     -0.42050    1.34705
  1   291     -0.38358    1.17560
  1   292     -0.36234    1.07116
  1   293     -0.34746    0.99685


Fermi level: -0.34809

No gap

Forces in eV/Ang:
  0 Pd   -0.01741   -0.00118   -0.00113
  1 Au   -0.00721    0.00381    0.01990
  2 Au    0.00834    0.00127    0.01226
  3 Pd    0.01127   -0.01513    0.01315
  4 Pd    0.01348    0.01186    0.00259
  5 Pd    0.01390   -0.01349    0.00316
  6 Pd   -0.00391    0.00604   -0.00630
  7 Pd    0.00178    0.00125   -0.02843
  8 Pd   -0.01078   -0.00988    0.03259
  9 Pd    0.00782    0.00669    0.00751
 10 Pd    0.01101   -0.01432   -0.00268
 11 Pd    0.01612    0.01649    0.00305
 12 Au    0.00913   -0.00270    0.00635
 13 Pd   -0.02812   -0.00086    0.02107
 14 Pd    0.00201    0.00668    0.01133
 15 Pd    0.00583   -0.01384   -0.01471
 16 Au    0.01292   -0.00603   -0.03697
 17 Pd    0.01251    0.01249    0.03710
 18 Pd   -0.03137   -0.01114    0.00924
 19 Pd   -0.01228   -0.01793   -0.01391
 20 Pd   -0.01424    0.02397   -0.01071
 21 Pd   -0.02235    0.01682   -0.00441
 22 Au    0.00071   -0.00628   -0.02713
 23 Pd    0.00847   -0.00010    0.00453
 24 Pd   -0.01274    0.00306    0.00431
 25 Pd   -0.00597    0.00640    0.01982
 26 Pd    0.03063    0.00196    0.00745
 27 Pd    0.01305    0.01401   -0.00841
 28 Au   -0.00216    0.01319    0.01908
 29 Au   -0.00122   -0.00545   -0.00370
 30 Pd    0.01536    0.00289    0.01333
 31 Pd    0.01976    0.01044   -0.01337
 32 Pd   -0.01311   -0.00597   -0.02381
 33 Pd   -0.00569   -0.02099   -0.01679
 34 Pd   -0.01754   -0.01502    0.00953
 35 Au   -0.01441    0.00488    0.00263
 36 Pd   -0.03037    0.00001   -0.02102
 37 Pd    0.00526   -0.00807   -0.00755
 38 Pd    0.03321    0.00233    0.01703

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.011    17.011   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.153    90.153   1.2% |
Hamiltonian:                                14.115     0.079   0.0% |
 Atomic:                                     2.474     1.235   0.0% |
  XC Correction:                             1.238     1.238   0.0% |
 Calculate atomic Hamiltonians:              6.774     6.774   0.1% |
 Communicate:                                0.143     0.143   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.589     4.589   0.1% |
LCAO initialization:                        65.077     0.407   0.0% |
 LCAO eigensolver:                           5.253     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.387     0.387   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          4.494     4.494   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              57.969    57.969   0.8% |
 Set positions (LCAO WFS):                   1.448     0.385   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.313     0.313   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.458     0.458   0.0% |
Redistribute:                                0.149     0.149   0.0% |
SCF-cycle:                                7015.277   339.491   4.7% |-|
 Davidson:                                5891.002  1277.076  17.6% |------|
  Apply H:                                 484.653   475.011   6.6% |--|
   HMM T:                                    9.641     9.641   0.1% |
  Subspace diag:                           987.821     0.042   0.0% |
   calc_h_matrix:                          674.564   189.995   2.6% ||
    Apply H:                               484.569   474.210   6.6% |--|
     HMM T:                                 10.359    10.359   0.1% |
   diagonalize:                             16.726    16.726   0.2% |
   rotate_psi:                             296.489   296.489   4.1% |-|
  calc. matrices:                         2152.420  1192.669  16.5% |------|
   Apply H:                                959.751   940.352  13.0% |----|
    HMM T:                                  19.399    19.399   0.3% |
  diagonalize:                             408.603   408.603   5.6% |-|
  rotate_psi:                              580.430   580.430   8.0% |--|
 Density:                                  449.376     0.006   0.0% |
  Atomic density matrices:                   1.517     1.517   0.0% |
  Mix:                                     174.976   174.976   2.4% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          272.761   272.754   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              310.983     1.614   0.0% |
  Atomic:                                   60.114    34.317   0.5% |
   XC Correction:                           25.797    25.797   0.4% |
  Calculate atomic Hamiltonians:           146.087   146.087   2.0% ||
  Communicate:                               1.805     1.805   0.0% |
  Poisson:                                   1.148     1.148   0.0% |
  XC 3D grid:                              100.215   100.215   1.4% ||
 Orthonormalize:                            24.424     0.003   0.0% |
  calc_s_matrix:                             4.251     4.251   0.1% |
  inverse-cholesky:                          0.322     0.322   0.0% |
  projections:                              13.178    13.178   0.2% |
  rotate_psi_s:                              6.670     6.670   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.442    36.442   0.5% |
-------------------------------------------------------------------
Total:                                              7238.683 100.0%

Memory usage: 924.95 MiB
Date: Mon Mar 27 09:04:16 2023
