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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 07:29:29 2023
Arch:   x86_64
Pid:    96744
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: -8007837.612181

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: 174.26 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 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 07:31:39  -146.544900
iter:   2 07:32:28  -137.262555  -1.29  -1.20
iter:   3 07:33:12  -135.590930  -1.59  -1.26
iter:   4 07:34:01  -173.416266  -0.86  -1.28
iter:   5 07:34:45  -135.543247  -0.67  -1.21
iter:   6 07:35:32  -121.865638  -1.56  -1.63
iter:   7 07:36:20  -116.449688  -1.61  -1.78
iter:   8 07:37:05  -115.826770  -2.32  -1.78
iter:   9 07:37:51  -113.786577  -2.08  -1.87
iter:  10 07:38:39  -113.096091  -2.32  -1.98
iter:  11 07:39:27  -113.006366  -2.98  -2.11
iter:  12 07:40:13  -112.832619c -3.13  -2.14
iter:  13 07:40:57  -112.803637c -3.21  -2.22
iter:  14 07:41:45  -112.835762c -2.99  -2.28
iter:  15 07:42:33  -112.653592c -3.50  -2.31
iter:  16 07:43:19  -112.641103c -3.39  -2.49
iter:  17 07:44:03  -112.599379c -3.60  -2.56
iter:  18 07:44:48  -112.588226c -3.93  -2.68
iter:  19 07:45:35  -112.571696c -4.26  -2.77
iter:  20 07:46:22  -112.576524c -4.55  -2.95
iter:  21 07:47:06  -112.568257c -4.17  -2.91
iter:  22 07:47:53  -112.563432c -4.75  -3.10
iter:  23 07:48:40  -112.565092c -5.25  -3.32
iter:  24 07:49:27  -112.562698c -5.42  -3.32
iter:  25 07:50:14  -112.562916c -5.23  -3.46
iter:  26 07:51:02  -112.562370c -5.63  -3.61
iter:  27 07:51:49  -112.562214c -6.29  -3.69
iter:  28 07:52:37  -112.562128c -6.27  -3.79
iter:  29 07:53:22  -112.562174c -6.08  -3.88
iter:  30 07:54:10  -112.561994c -6.51  -3.98
iter:  31 07:54:58  -112.562092c -6.54  -3.92
iter:  32 07:55:46  -112.561968c -6.57  -4.15c
iter:  33 07:56:33  -112.562206c -6.58  -4.22c
iter:  34 07:57:21  -112.561993c -6.93  -4.10c
iter:  35 07:58:11  -112.561996c -7.63c -4.55c

Converged after 35 iterations.

Dipole moment: (0.038078, -1.160763, 0.140124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.274045
Potential:      +19.590978
External:        +0.000000
XC:             +61.247931
Entropy (-ST):   -2.246834
Local:           -3.003442
--------------------------
Free energy:   -113.685413
Extrapolated:  -112.561996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41162    1.44638
  0   293     -0.39323    1.36984
  0   294     -0.36710    1.25202
  0   295     -0.34810    1.16116

  1   292     -0.38635    1.33976
  1   293     -0.35499    1.19453
  1   294     -0.33081    1.07600
  1   295     -0.29890    0.91678


Fermi level: -0.31558

No gap

Forces in eV/Ang:
  0 Pd    0.20064    0.17360    0.55887
  1 Pd    0.01706   -0.11443    0.43346
  2 Pd    0.28463   -0.05679    0.02672
  3 Pd    0.03199   -0.05250    0.10540
  4 Pd   -0.06182   -0.04073   -0.19012
  5 Pd    0.00493    0.06031   -0.33520
  6 Pd   -0.26278   -0.19412    0.11989
  7 Pd   -0.12123    0.20091   -0.14315
  8 Pd    0.06489   -0.05539    0.03028
  9 Pd    0.02904    0.20955   -0.15389
 10 Pd    0.12688    0.14355    0.06119
 11 Au    0.03769   -0.01737   -0.00038
 12 Pd   -0.11496    0.13068   -0.10848
 13 Pd   -0.12970    0.08221    0.09977
 14 Pd    0.03421    0.35058   -0.11465
 15 Pd    0.01326   -0.14767   -0.00166
 16 Pd    0.07411    0.07678   -0.25908
 17 Pd    0.14212    0.01820   -0.13297
 18 Pd    0.06584    0.07653    0.19232
 19 Pd   -0.00876    0.14591    0.14789
 20 Au   -0.16227    0.19197    0.57615
 21 Pd   -0.12796    0.22658   -0.14993
 22 Au   -0.03276   -0.07751    0.47379
 23 Au    0.19715    0.22807    0.25833
 24 Au   -0.16240   -0.17082   -0.45858
 25 Pd    0.10113    0.17306   -0.03894
 26 Pd   -0.11143   -0.01748   -0.07658
 27 Pd   -0.30773   -0.02923   -0.27640
 28 Au    0.03124    0.00875    0.03631
 29 Pd    0.20331   -0.26144   -0.05455
 30 Pd    0.09627   -0.09618    0.08365
 31 Au   -0.06949    0.00070   -0.02452
 32 Pd   -0.18351   -0.20833    0.08896
 33 Pd    0.16532   -0.26845   -0.12876
 34 Pd    0.21441   -0.16033   -0.03712
 35 Pd   -0.10821   -0.17773    0.33847
 36 Pd   -0.06068   -0.16352   -0.04409
 37 Pd    0.00724   -0.01210   -0.38526
 38 Pd   -0.11924   -0.17506   -0.51594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299713    0.017360   10.124901    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076187    2.186769   10.112360    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615863    4.024376   10.890911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795766    1.826594   10.898779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273467    3.659613   11.688452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485309    1.471506   11.673944    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945619    3.277906   12.538679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164943    1.119197   12.512375    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696473    2.925410   13.348943    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898055    0.753693   13.330526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394920    2.578935   14.171260    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591169    0.364632   14.165102    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062986    2.211280   14.973517    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266679    0.008221   14.994343    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795988    1.866901   15.792125    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588726    4.015288   15.803425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492228    1.473152   16.596908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293861    3.665507   16.609519    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183649    1.106759   17.461273    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971022    3.311909   17.456831    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878924    0.751934   18.318882    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677187    2.953607   18.246274    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584124    0.358617   19.127870    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401948    2.587388   19.106324    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853074    4.379342   10.023156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674259    6.611942   10.065120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371089    6.226520   10.880581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043709    5.858976   11.679824    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.769854    5.496405   12.530320    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505147    5.103018   13.340460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186693    4.753175   14.173505    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657198    6.594706   14.981913    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850963    4.375591   14.993261    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398764    6.201423   15.790714    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095922    5.845866   16.619104    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755909    5.477757   17.475888    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478748    5.112809   18.256857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177789    4.761583   19.041966    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.959973    6.943498   19.028897    ( 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 07:59:33  -116.013276  -1.56
iter:   2 08:00:26  -134.556874  -1.53  -1.96
iter:   3 08:01:15  -114.613377  -2.06  -1.59
iter:   4 08:02:03  -113.068570  -2.45  -2.11
iter:   5 08:02:53  -112.936596  -3.19  -2.46
iter:   6 08:03:43  -112.999726c -3.26  -2.59
iter:   7 08:04:35  -112.883060c -3.68  -2.50
iter:   8 08:05:27  -112.830672c -3.63  -2.69
iter:   9 08:06:15  -112.826912c -4.07  -2.95
iter:  10 08:07:06  -112.828024c -4.66  -3.05
iter:  11 08:07:59  -112.824149c -4.94  -3.08
iter:  12 08:08:48  -112.824781c -4.86  -3.15
iter:  13 08:09:37  -112.822652c -4.64  -3.23
iter:  14 08:10:28  -112.821564c -5.33  -3.31
iter:  15 08:11:20  -112.821137c -5.51  -3.50
iter:  16 08:12:14  -112.821520c -5.37  -3.57
iter:  17 08:13:05  -112.821235c -5.66  -3.72
iter:  18 08:13:58  -112.820825c -5.86  -3.66
iter:  19 08:14:50  -112.820722c -6.34  -3.94
iter:  20 08:15:41  -112.820784c -6.29  -3.97
iter:  21 08:16:33  -112.820591c -6.63  -4.07c
iter:  22 08:17:25  -112.820675c -6.52  -4.18c
iter:  23 08:18:15  -112.820569c -7.01  -4.26c
iter:  24 08:19:08  -112.820636c -7.22  -4.29c
iter:  25 08:19:59  -112.820604c -7.35  -4.34c
iter:  26 08:20:52  -112.820650c -7.22  -4.43c
iter:  27 08:21:44  -112.820618c -7.44c -4.54c

Converged after 27 iterations.

Dipole moment: (-0.789647, -1.265356, 0.148810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.250575
Potential:      +25.488625
External:        +0.000000
XC:             +62.061094
Entropy (-ST):   -2.231468
Local:           -3.004028
--------------------------
Free energy:   -113.936352
Extrapolated:  -112.820618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42134    1.42084
  0   293     -0.40102    1.33380
  0   294     -0.38609    1.26589
  0   295     -0.36260    1.15378

  1   292     -0.40010    1.32969
  1   293     -0.37358    1.20686
  1   294     -0.34926    1.08804
  1   295     -0.31393    0.91187


Fermi level: -0.33160

No gap

Forces in eV/Ang:
  0 Pd    0.14719    0.09987    0.30656
  1 Pd    0.03696   -0.03371    0.20312
  2 Pd    0.02812    0.00448   -0.02522
  3 Pd    0.06667    0.06531    0.03841
  4 Pd   -0.03662    0.00896   -0.15152
  5 Pd   -0.05836    0.03921   -0.15412
  6 Pd   -0.03262    0.09928   -0.01117
  7 Pd   -0.13052   -0.02640    0.14322
  8 Pd    0.05224    0.02090   -0.04778
  9 Pd   -0.00471    0.01506    0.02346
 10 Pd    0.03702    0.02048   -0.06890
 11 Au   -0.01114   -0.01205   -0.10410
 12 Pd   -0.04496   -0.08697    0.03171
 13 Pd   -0.00004   -0.00161   -0.02388
 14 Pd   -0.07624   -0.02997    0.06396
 15 Pd   -0.00619    0.04260   -0.03438
 16 Pd    0.01960   -0.00291    0.13567
 17 Pd    0.05058   -0.06024   -0.01963
 18 Pd    0.08230    0.07652    0.06697
 19 Pd    0.00228   -0.02792    0.12774
 20 Au    0.00097    0.03475    0.23094
 21 Pd    0.01799   -0.02895   -0.03274
 22 Au   -0.08726    0.10541    0.07634
 23 Au    0.01166    0.03818    0.06965
 24 Au   -0.00857   -0.08783   -0.10600
 25 Pd    0.05269   -0.03073    0.03551
 26 Pd   -0.07826    0.00801   -0.05343
 27 Pd   -0.10700   -0.09382   -0.10752
 28 Au   -0.10987   -0.04898   -0.13185
 29 Pd    0.06428   -0.04751   -0.02795
 30 Pd    0.08252    0.03006   -0.07308
 31 Au    0.07068    0.04834    0.14234
 32 Pd   -0.01156   -0.01284   -0.00846
 33 Pd   -0.00271    0.02764    0.07543
 34 Pd    0.04469    0.04444   -0.10357
 35 Pd    0.04448   -0.03825    0.13568
 36 Pd   -0.04556   -0.02891   -0.09134
 37 Pd    0.01452   -0.02395   -0.22793
 38 Pd   -0.07089   -0.10831   -0.30143

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324625    0.035226   10.180411    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081586    2.179304   10.150762    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626952    4.023519   10.888212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805537    1.834011   10.906643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266963    3.659769   11.663228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477602    1.478318   11.644643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934488    3.286246   12.540260    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144308    1.120815   12.527922    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705153    2.926792   13.343306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898168    0.761099   13.329722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403149    2.585373   14.163583    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590643    0.362568   14.151119    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053997    2.202964   14.974986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263342    0.010118   14.993701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786633    1.871886   15.797764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588237    4.017213   15.798768    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496763    1.474735   16.608462    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304302    3.657888   16.603466    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196389    1.118996   17.475204    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971103    3.311910   17.477778    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874885    0.761531   18.364685    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676314    2.955543   18.238026    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571569    0.370775   19.150292    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408578    2.598374   19.122311    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847752    4.363163    9.997145    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683930    6.612264   10.068887    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357721    6.227146   10.871442    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021439    5.845631   11.658290    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755908    5.490055   12.513554    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518999    5.089923   13.335307    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200244    4.754739   14.165845    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664900    6.601214   15.000390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844696    4.368513   14.994412    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402648    6.198236   15.797531    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107430    5.847712   16.604248    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.759099    5.468056   17.502797    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471073    5.104728   18.243462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.179924    4.758058   19.001471    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947393    6.924462   18.975179    ( 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 08:22:59  -114.192979  -1.86
iter:   2 08:23:51  -121.581721  -1.92  -2.17
iter:   3 08:24:43  -113.549736  -2.34  -1.80
iter:   4 08:25:34  -112.978520  -3.01  -2.35
iter:   5 08:26:24  -112.995785  -3.43  -2.75
iter:   6 08:27:16  -112.941387c -3.86  -2.68
iter:   7 08:28:07  -112.924371c -4.27  -2.94
iter:   8 08:28:58  -112.922097c -4.28  -3.10
iter:   9 08:29:47  -112.921623c -4.79  -3.26
iter:  10 08:30:40  -112.924524c -4.95  -3.34
iter:  11 08:31:32  -112.920289c -5.16  -3.26
iter:  12 08:32:23  -112.919899c -4.97  -3.53
iter:  13 08:33:12  -112.920013c -5.59  -3.69
iter:  14 08:34:05  -112.919849c -5.86  -3.79
iter:  15 08:34:56  -112.919599c -5.77  -3.81
iter:  16 08:35:47  -112.919614c -6.08  -4.02c
iter:  17 08:36:37  -112.919455c -6.56  -4.03c
iter:  18 08:37:29  -112.919429c -6.73  -4.04c
iter:  19 08:38:21  -112.919402c -6.69  -4.14c
iter:  20 08:39:13  -112.919312c -6.83  -4.23c
iter:  21 08:40:03  -112.919355c -7.15  -4.29c
iter:  22 08:40:54  -112.919377c -7.22  -4.38c
iter:  23 08:41:46  -112.919332c -7.23  -4.50c
iter:  24 08:42:35  -112.919371c -7.30  -4.37c
iter:  25 08:43:27  -112.919391c -7.65c -4.72c

Converged after 25 iterations.

Dipole moment: (-1.528291, -1.204332, 0.140641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.706284
Potential:      +25.737957
External:        +0.000000
XC:             +62.152971
Entropy (-ST):   -2.208397
Local:           -2.999836
--------------------------
Free energy:   -114.023590
Extrapolated:  -112.919391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42995    1.39962
  0   293     -0.40967    1.31112
  0   294     -0.40077    1.27042
  0   295     -0.37693    1.15680

  1   292     -0.41500    1.33500
  1   293     -0.38862    1.21321
  1   294     -0.36462    1.09623
  1   295     -0.32517    0.89964


Fermi level: -0.34531

No gap

Forces in eV/Ang:
  0 Pd    0.08287   -0.00335    0.04430
  1 Pd    0.06022   -0.00543    0.04974
  2 Pd   -0.07594    0.03988   -0.07380
  3 Pd    0.02196    0.05644   -0.00386
  4 Pd   -0.01822   -0.00111   -0.09287
  5 Pd   -0.05092    0.00297   -0.03609
  6 Pd    0.04471    0.05650    0.01021
  7 Pd   -0.01474   -0.03837    0.23745
  8 Pd   -0.00278    0.04207    0.01297
  9 Pd   -0.06296   -0.04984    0.08735
 10 Pd   -0.05455   -0.03108   -0.01955
 11 Au   -0.00275    0.04650    0.00445
 12 Pd    0.03016   -0.07161    0.03783
 13 Pd    0.04374   -0.02379   -0.02412
 14 Pd   -0.00643   -0.10271    0.05474
 15 Pd   -0.00484    0.00844   -0.06720
 16 Pd   -0.01195   -0.02020    0.06918
 17 Pd   -0.02820   -0.03360   -0.05537
 18 Pd    0.06854    0.03392   -0.01507
 19 Pd    0.05168   -0.05063    0.04028
 20 Au    0.00364   -0.01258    0.11717
 21 Pd    0.04992   -0.08114    0.03509
 22 Au   -0.06565    0.07317   -0.00849
 23 Au   -0.04065   -0.02156    0.01853
 24 Au    0.03999   -0.02647   -0.03089
 25 Pd    0.03014   -0.06422    0.05062
 26 Pd   -0.03136    0.02216   -0.05378
 27 Pd   -0.04424   -0.06770   -0.02642
 28 Au   -0.01837    0.01246    0.00530
 29 Pd   -0.05477    0.09495    0.01105
 30 Pd   -0.01337    0.04796   -0.05415
 31 Au    0.02034   -0.04369    0.03033
 32 Pd    0.09060    0.04026   -0.02633
 33 Pd    0.00956    0.09075    0.03769
 34 Pd   -0.03783    0.05247   -0.15314
 35 Pd    0.06601    0.00304   -0.01154
 36 Pd    0.01375    0.02426   -0.04380
 37 Pd   -0.03392    0.02323   -0.08257
 38 Pd   -0.05474   -0.02156   -0.06659

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344647    0.041583   10.207781    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091220    2.175134   10.172927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.623507    4.027853   10.878034    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811309    1.842634   10.909535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262060    3.659077   11.641938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468972    1.481228   11.627917    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934042    3.293079   12.543725    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135601    1.118925   12.561517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707808    2.931983   13.344114    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890160    0.759194   13.339056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399632    2.584809   14.159973    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590684    0.368061   14.148323    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054227    2.193203   14.978872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266553    0.008557   14.991732    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783993    1.864311   15.804842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587658    4.016705   15.788595    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497316    1.473503   16.616850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305075    3.651792   16.592670    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209615    1.127606   17.479301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977934    3.307197   17.490370    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872079    0.764907   18.399732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680977    2.948355   18.238599    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.559248    0.382435   19.161345    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407542    2.601396   19.132359    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849513    4.353253    9.980152    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691762    6.606193   10.076038    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348683    6.230023   10.860916    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005714    5.832894   11.645581    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.750510    5.490313   12.510722    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517905    5.095765   13.334764    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203105    4.760183   14.157915    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668505    6.596937   15.008588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852720    4.369230   14.992426    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407232    6.205814   15.802404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108201    5.852914   16.579564    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767188    5.463577   17.512598    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470194    5.103693   18.233709    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175992    4.760150   18.975080    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.935297    6.914458   18.945864    ( 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 08:44:44  -113.024644  -2.23
iter:   2 08:45:37  -112.976714  -3.13  -2.78
iter:   3 08:46:26  -112.981202c -3.66  -3.03
iter:   4 08:47:18  -112.997089c -3.96  -2.98
iter:   5 08:48:09  -112.966603c -4.31  -2.88
iter:   6 08:48:59  -112.965557c -4.46  -3.19
iter:   7 08:49:49  -112.963767c -4.70  -3.29
iter:   8 08:50:41  -112.963710c -4.98  -3.41
iter:   9 08:51:32  -112.963046c -5.23  -3.53
iter:  10 08:52:23  -112.967671c -5.04  -3.60
iter:  11 08:53:13  -112.962669c -5.48  -3.35
iter:  12 08:54:05  -112.962565c -5.83  -3.77
iter:  13 08:54:56  -112.962448c -6.08  -3.90
iter:  14 08:55:40  -112.962537c -6.24  -4.00c
iter:  15 08:56:29  -112.962339c -6.30  -4.12c
iter:  16 08:57:20  -112.962508c -6.52  -4.29c
iter:  17 08:58:09  -112.962323c -6.75  -4.17c
iter:  18 08:58:58  -112.962329c -7.09  -4.38c
iter:  19 08:59:49  -112.962329c -7.11  -4.53c
iter:  20 09:00:40  -112.962370c -7.39  -4.61c
iter:  21 09:01:29  -112.962353c -7.66c -4.73c

Converged after 21 iterations.

Dipole moment: (-1.871305, -0.874584, 0.102128) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.186263
Potential:      +26.078697
External:        +0.000000
XC:             +62.227851
Entropy (-ST):   -2.190651
Local:           -2.987312
--------------------------
Free energy:   -114.057678
Extrapolated:  -112.962353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43733    1.38961
  0   293     -0.41783    1.30391
  0   294     -0.41019    1.26886
  0   295     -0.38760    1.16126

  1   292     -0.42557    1.33859
  1   293     -0.39912    1.21676
  1   294     -0.37548    1.10170
  1   295     -0.33288    0.88950


Fermi level: -0.35507

No gap

Forces in eV/Ang:
  0 Pd    0.04769   -0.01189   -0.00999
  1 Pd    0.03860   -0.02389    0.02760
  2 Pd   -0.06818    0.03037   -0.04270
  3 Pd   -0.01342    0.01518    0.01777
  4 Pd   -0.03799   -0.02805   -0.02084
  5 Pd   -0.00056   -0.00888    0.01125
  6 Pd    0.04159    0.01083    0.01437
  7 Pd    0.00592    0.00351    0.08523
  8 Pd   -0.02712    0.00711   -0.00844
  9 Pd   -0.00646   -0.01540    0.03405
 10 Pd   -0.04787    0.00769   -0.02584
 11 Au    0.00441    0.02940   -0.02164
 12 Pd    0.04980    0.03480    0.05092
 13 Pd    0.01043   -0.01854   -0.00089
 14 Pd   -0.00010   -0.06162    0.05569
 15 Pd    0.01488   -0.02063   -0.00962
 16 Pd    0.01827    0.00375    0.03582
 17 Pd   -0.02960   -0.01278   -0.04103
 18 Pd    0.02411    0.00812   -0.01899
 19 Pd    0.04638    0.00476   -0.02191
 20 Au   -0.03277   -0.02339    0.04174
 21 Pd    0.04463   -0.02776    0.02969
 22 Au   -0.01301    0.02010   -0.01019
 23 Au   -0.02079   -0.01932   -0.02641
 24 Au    0.03891    0.01842    0.01835
 25 Pd    0.00489   -0.02423    0.04709
 26 Pd    0.00212    0.03097   -0.00772
 27 Pd   -0.00769   -0.02249   -0.00700
 28 Au   -0.01498   -0.01219   -0.01752
 29 Pd   -0.01724    0.07297   -0.03054
 30 Pd   -0.05094   -0.01333   -0.05186
 31 Au    0.01147   -0.02499    0.06356
 32 Pd    0.04023   -0.00535    0.01389
 33 Pd   -0.01456    0.05755    0.02581
 34 Pd   -0.01857   -0.00775   -0.07632
 35 Pd    0.02185    0.00032   -0.04571
 36 Pd    0.02911    0.00149   -0.02590
 37 Pd   -0.03955    0.02234   -0.04838
 38 Pd   -0.02907    0.00119   -0.00000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360919    0.044200   10.222257    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100363    2.169032   10.189320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614876    4.033262   10.868608    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812001    1.847754   10.914335    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254013    3.654447   11.629369    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465751    1.481680   11.620292    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937680    3.296312   12.547699    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131463    1.120192   12.584537    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705638    2.934349   13.342744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887067    0.758182   13.345905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392885    2.587193   14.154714    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591525    0.373772   14.143017    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060322    2.195629   14.987155    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268007    0.005958   14.991541    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782578    1.855310   15.815095    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589759    4.012795   15.783807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501045    1.474289   16.624204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302587    3.647545   16.582115    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218542    1.132823   17.479957    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986820    3.307388   17.493399    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865069    0.764305   18.423412    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688218    2.943579   18.241638    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.552452    0.389448   19.167671    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.405831    2.601633   19.134164    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.854470    4.350766    9.973114    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696180    6.601819   10.085281    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344583    6.235459   10.855487    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996316    5.824504   11.637394    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.745640    5.488037   12.505982    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517391    5.105753   13.329249    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198028    4.759335   14.147637    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671559    6.592541   15.022005    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859467    4.366818   14.994551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407642    6.214830   15.807561    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107875    5.852498   16.559479    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772464    5.460466   17.512862    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473285    5.101970   18.225572    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169153    4.763722   18.954439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925660    6.909074   18.929732    ( 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 09:02:43  -113.040161  -2.47
iter:   2 09:03:34  -113.138681  -3.26  -2.79
iter:   3 09:04:25  -113.155132c -3.49  -2.58
iter:   4 09:05:15  -112.983632c -4.07  -2.58
iter:   5 09:06:04  -112.982341c -4.52  -3.18
iter:   6 09:06:55  -112.980605c -4.81  -3.26
iter:   7 09:07:45  -112.979544c -4.74  -3.34
iter:   8 09:08:35  -112.979552c -5.07  -3.54
iter:   9 09:09:26  -112.984347c -5.28  -3.63
iter:  10 09:10:17  -112.978851c -5.46  -3.34
iter:  11 09:11:01  -112.978957c -5.73  -3.79
iter:  12 09:11:42  -112.978839c -5.92  -3.91
iter:  13 09:12:24  -112.978741c -6.31  -4.02c
iter:  14 09:13:06  -112.978661c -6.31  -4.12c
iter:  15 09:13:52  -112.978856c -6.48  -4.27c
iter:  16 09:14:39  -112.978515c -6.71  -4.08c
iter:  17 09:15:28  -112.978581c -7.11  -4.38c
iter:  18 09:16:16  -112.978553c -7.22  -4.53c
iter:  19 09:17:04  -112.978580c -7.22  -4.60c
iter:  20 09:17:52  -112.978589c -7.74c -4.74c

Converged after 20 iterations.

Dipole moment: (-1.948645, -0.520209, 0.060733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.539518
Potential:      +25.507742
External:        +0.000000
XC:             +62.124351
Entropy (-ST):   -2.181223
Local:           -2.980552
--------------------------
Free energy:   -114.069200
Extrapolated:  -112.978589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44174    1.38527
  0   293     -0.42340    1.30458
  0   294     -0.41558    1.26868
  0   295     -0.39430    1.16745

  1   292     -0.43050    1.33640
  1   293     -0.40515    1.21964
  1   294     -0.38192    1.10670
  1   295     -0.33762    0.88615


Fermi level: -0.36049

No gap

Forces in eV/Ang:
  0 Pd    0.01037   -0.01419   -0.02789
  1 Pd    0.01996   -0.00867    0.00506
  2 Pd   -0.02075    0.00005   -0.01055
  3 Pd   -0.01555   -0.01075    0.01115
  4 Pd   -0.02559   -0.02346    0.00874
  5 Pd    0.02167   -0.00607    0.02055
  6 Pd    0.00373   -0.00988    0.01503
  7 Pd    0.02201    0.01716   -0.00753
  8 Pd   -0.01698    0.00754    0.00344
  9 Pd   -0.00365   -0.00086    0.03606
 10 Pd   -0.02239    0.01495   -0.00920
 11 Au    0.01585    0.01190    0.01461
 12 Pd    0.02376    0.03136    0.02601
 13 Pd    0.00683   -0.00443    0.00136
 14 Pd    0.02624   -0.02368    0.03296
 15 Pd    0.01418   -0.02611   -0.00391
 16 Pd    0.02023   -0.01053   -0.01517
 17 Pd   -0.01055    0.01101   -0.02383
 18 Pd   -0.01703   -0.00294   -0.00753
 19 Pd    0.01837    0.01848   -0.02133
 20 Au   -0.02171   -0.00182    0.01215
 21 Pd    0.00714    0.00183    0.01874
 22 Au    0.00340   -0.01167   -0.01371
 23 Au    0.00994   -0.01302   -0.03395
 24 Au    0.00511    0.01732    0.02401
 25 Pd   -0.00349    0.01341    0.02277
 26 Pd    0.02633    0.01075    0.00526
 27 Pd    0.01781   -0.00265    0.00305
 28 Au   -0.00567    0.01066    0.03996
 29 Pd   -0.02836    0.03214   -0.02100
 30 Pd   -0.04145   -0.01751   -0.03441
 31 Au   -0.00885   -0.01179   -0.00431
 32 Pd    0.01363   -0.01095   -0.00572
 33 Pd   -0.00440    0.01927   -0.00839
 34 Pd   -0.01494   -0.02425   -0.00064
 35 Pd   -0.00965   -0.00353   -0.03204
 36 Pd    0.01621    0.00094   -0.00907
 37 Pd   -0.02114    0.00986   -0.02379
 38 Pd   -0.00401    0.00567    0.01177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365008    0.042984   10.221509    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104357    2.167087   10.192660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610772    4.034230   10.865656    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810444    1.847577   10.916374    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249674    3.651006   11.628056    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467576    1.481080   11.621387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938890    3.296130   12.550012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133233    1.122120   12.588182    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703358    2.935822   13.342878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885938    0.757668   13.351668    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389045    2.589182   14.152591    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.593491    0.376167   14.143784    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064123    2.199218   14.991738    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269266    0.004917   14.991479    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785307    1.850537   15.820932    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591726    4.009313   15.782338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503968    1.473015   16.624148    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300894    3.647991   16.577579    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218169    1.133467   17.479132    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990494    3.309306   17.491616    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861566    0.763919   18.428864    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690409    2.942627   18.244462    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.551475    0.389598   19.166795    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.406545    2.599979   19.130416    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856013    4.352297    9.974910    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696560    6.602401   10.089624    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346934    6.237637   10.855075    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.996890    5.822547   11.636412    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743926    5.488914   12.509791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513747    5.111427   13.325942    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192406    4.757404   14.141622    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671209    6.590452   15.023864    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862472    4.365392   14.994006    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407099    6.218981   15.807676    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105876    5.849907   16.555766    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772461    5.459625   17.509119    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475656    5.101953   18.222978    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165543    4.765454   18.948040    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.923512    6.908764   18.928217    ( 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 09:19:05  -112.996379  -3.30
iter:   2 09:19:53  -113.003027  -3.89  -3.05
iter:   3 09:20:40  -113.013368c -4.32  -3.11
iter:   4 09:21:29  -112.982789c -4.75  -2.91
iter:   5 09:22:17  -112.981828c -5.42  -3.52
iter:   6 09:23:04  -112.981750c -5.43  -3.64
iter:   7 09:23:54  -112.981745c -5.63  -3.81
iter:   8 09:24:43  -112.981843c -6.02  -3.95
iter:   9 09:25:32  -112.981641c -6.14  -4.03c
iter:  10 09:26:20  -112.981971c -6.30  -3.97
iter:  11 09:27:09  -112.981607c -6.57  -3.97
iter:  12 09:27:58  -112.981552c -6.70  -4.27c
iter:  13 09:28:48  -112.981504c -7.16  -4.49c
iter:  14 09:29:35  -112.981513c -7.28  -4.60c
iter:  15 09:30:25  -112.981482c -7.24  -4.73c
iter:  16 09:31:14  -112.981558c -7.72c -4.81c

Converged after 16 iterations.

Dipole moment: (-1.791166, -0.360590, 0.042779) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.986403
Potential:      +25.042486
External:        +0.000000
XC:             +62.030377
Entropy (-ST):   -2.181406
Local:           -2.977315
--------------------------
Free energy:   -114.072261
Extrapolated:  -112.981558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44192    1.38455
  0   293     -0.42444    1.30769
  0   294     -0.41615    1.26969
  0   295     -0.39536    1.17088

  1   292     -0.43048    1.33476
  1   293     -0.40524    1.21838
  1   294     -0.38241    1.10740
  1   295     -0.33872    0.88984


Fermi level: -0.36085

No gap

Forces in eV/Ang:
  0 Pd   -0.00181   -0.00741   -0.01389
  1 Pd    0.00539    0.00581   -0.00298
  2 Pd   -0.00099   -0.00456    0.00438
  3 Pd    0.00125   -0.01172    0.01157
  4 Pd   -0.00800   -0.00405    0.00297
  5 Pd    0.01206   -0.00494    0.01220
  6 Pd   -0.01047   -0.00843    0.00318
  7 Pd    0.00908    0.00962   -0.02230
  8 Pd   -0.00542   -0.00450   -0.00301
  9 Pd    0.00865    0.01081    0.01489
 10 Pd    0.00654    0.00561   -0.00830
 11 Au    0.01044   -0.00212    0.00193
 12 Pd   -0.00162    0.00891    0.00533
 13 Pd   -0.00195    0.00515   -0.00068
 14 Pd    0.01617    0.00065    0.01556
 15 Pd    0.00465   -0.00757    0.00028
 16 Pd    0.01397   -0.00990   -0.01652
 17 Pd    0.00082    0.01063   -0.01650
 18 Pd   -0.00705   -0.00741   -0.00678
 19 Pd    0.00047    0.00304   -0.00746
 20 Au   -0.01419    0.00630    0.00416
 21 Pd   -0.00469    0.00591    0.00818
 22 Au    0.00056   -0.00645   -0.01075
 23 Au    0.01264   -0.00553   -0.02273
 24 Au   -0.00466    0.00669    0.02111
 25 Pd    0.00197    0.00979    0.02167
 26 Pd    0.01823   -0.00157    0.00922
 27 Pd    0.01449    0.00378    0.00192
 28 Au   -0.00446    0.00905    0.01295
 29 Pd   -0.01379    0.00393   -0.01497
 30 Pd   -0.01239   -0.00387   -0.01683
 31 Au   -0.00600    0.00492    0.00382
 32 Pd   -0.01059   -0.01235   -0.00298
 33 Pd   -0.00638   -0.00707   -0.01565
 34 Pd   -0.00314   -0.01496    0.00172
 35 Pd   -0.00711   -0.00056   -0.01851
 36 Pd   -0.00552    0.00259   -0.00870
 37 Pd   -0.00521    0.00028   -0.00977
 38 Pd    0.00218    0.00103    0.00108

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.669    22.668   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.091    99.091   1.4% ||
Hamiltonian:                                18.446     0.074   0.0% |
 Atomic:                                     6.349     5.505   0.1% |
  XC Correction:                             0.844     0.844   0.0% |
 Calculate atomic Hamiltonians:              7.671     7.671   0.1% |
 Communicate:                                0.070     0.070   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.225     4.225   0.1% |
LCAO initialization:                        66.749     0.395   0.0% |
 LCAO eigensolver:                           5.011     0.002   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.014     0.014   0.0% |
  Distribute overlap matrix:                 1.098     1.098   0.0% |
  Orbital Layouts:                           0.236     0.236   0.0% |
  Potential matrix:                          3.603     3.603   0.0% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              60.085    60.085   0.8% |
 Set positions (LCAO WFS):                   1.257     0.362   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.607     0.607   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.789     0.789   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                                7077.673   269.005   3.7% ||
 Davidson:                                5879.381  1155.996  15.8% |-----|
  Apply H:                                 612.291   594.992   8.1% |--|
   HMM T:                                   17.299    17.299   0.2% |
  Subspace diag:                          1024.338     0.049   0.0% |
   calc_h_matrix:                          766.067   155.659   2.1% ||
    Apply H:                               610.408   593.103   8.1% |--|
     HMM T:                                 17.305    17.305   0.2% |
   diagonalize:                             16.777    16.777   0.2% |
   rotate_psi:                             241.445   241.445   3.3% ||
  calc. matrices:                         2137.047   926.561  12.7% |----|
   Apply H:                               1210.486  1176.632  16.1% |-----|
    HMM T:                                  33.854    33.854   0.5% |
  diagonalize:                             508.375   508.375   6.9% |--|
  rotate_psi:                              441.333   441.333   6.0% |-|
 Density:                                  575.914     0.010   0.0% |
  Atomic density matrices:                   1.769     1.769   0.0% |
  Mix:                                     236.794   236.794   3.2% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          337.231   337.221   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              334.133     1.987   0.0% |
  Atomic:                                   51.844    31.153   0.4% |
   XC Correction:                           20.692    20.692   0.3% |
  Calculate atomic Hamiltonians:           176.950   176.950   2.4% ||
  Communicate:                               2.167     2.167   0.0% |
  Poisson:                                   1.341     1.341   0.0% |
  XC 3D grid:                               99.843    99.843   1.4% ||
 Orthonormalize:                            19.241     0.004   0.0% |
  calc_s_matrix:                             2.937     2.937   0.0% |
  inverse-cholesky:                          0.383     0.383   0.0% |
  projections:                              11.112    11.112   0.2% |
  rotate_psi_s:                              4.805     4.805   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.129    35.129   0.5% |
-------------------------------------------------------------------
Total:                                              7320.592 100.0%

Memory usage: 955.30 MiB
Date: Mon Mar 27 09:31:30 2023
