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

User:   lacmarco@node029.cluster
Date:   Wed Mar 22 17:15:57 2023
Arch:   x86_64
Pid:    47694
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: -9864478.573103

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.99 MiB
  Calculator: 685.25 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:19:35  -173.307196
iter:   2 17:20:51  -165.323224  -1.32  -1.21
iter:   3 17:22:15  -177.469057  -1.47  -1.25
iter:   4 17:23:31  -154.419114  -1.44  -1.21
iter:   5 17:24:40  -144.902647  -0.70  -1.33
iter:   6 17:25:48  -139.691060  -1.65  -1.67
iter:   7 17:27:00  -137.463021  -2.20  -1.79
iter:   8 17:28:07  -137.564495  -1.85  -1.83
iter:   9 17:29:13  -135.157574  -2.48  -1.90
iter:  10 17:30:23  -134.332757  -2.57  -1.99
iter:  11 17:31:30  -134.273331  -2.68  -2.08
iter:  12 17:32:37  -134.008380c -2.82  -2.19
iter:  13 17:33:41  -134.059669c -3.23  -2.31
iter:  14 17:34:38  -133.812968c -3.19  -2.37
iter:  15 17:35:50  -133.885788c -3.51  -2.56
iter:  16 17:37:01  -133.747761c -3.51  -2.56
iter:  17 17:38:03  -133.738793c -4.21  -2.91
iter:  18 17:39:20  -133.733361c -4.32  -3.02
iter:  19 17:40:34  -133.732175c -4.83  -3.13
iter:  20 17:41:53  -133.734507c -5.03  -3.17
iter:  21 17:43:04  -133.731022c -5.29  -3.18
iter:  22 17:44:10  -133.732875c -5.27  -3.26
iter:  23 17:45:15  -133.731960c -5.55  -3.32
iter:  24 17:46:19  -133.732612c -5.57  -3.40
iter:  25 17:47:24  -133.732929c -5.50  -3.47
iter:  26 17:48:27  -133.732478c -5.95  -3.60
iter:  27 17:49:32  -133.734153c -5.69  -3.71
iter:  28 17:50:36  -133.731809c -5.97  -3.64
iter:  29 17:51:40  -133.731965c -6.54  -3.98
iter:  30 17:52:45  -133.731693c -6.41  -4.01c
iter:  31 17:53:49  -133.731694c -6.44  -4.12c
iter:  32 17:54:53  -133.731699c -7.03  -4.22c
iter:  33 17:55:51  -133.731663c -6.96  -4.30c
iter:  34 17:56:46  -133.731990c -7.35  -4.42c
iter:  35 17:57:43  -133.731672c -7.42c -4.31c

Converged after 35 iterations.

Dipole moment: (-156.985353, 0.306348, -0.019713) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -219.478817
Potential:      +19.673934
External:        +0.000000
XC:             +70.978827
Entropy (-ST):   -2.630458
Local:           -3.590387
--------------------------
Free energy:   -135.046901
Extrapolated:  -133.731672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46773    1.52806
  0   352     -0.44188    1.42862
  0   353     -0.43379    1.39501
  0   354     -0.40590    1.27133

  1   351     -0.39868    1.23756
  1   352     -0.38817    1.18739
  1   353     -0.36442    1.07075
  1   354     -0.35066    1.00208


Fermi level: -0.35024

No gap

Forces in eV/Ang:
  0 Pd    0.04483   -0.06801    0.49461
  1 Pd    0.07216   -0.03400    0.49624
  2 Pd   -0.04586    0.00839    0.12532
  3 Pd   -0.01402    0.03392    0.14665
  4 Pd    0.00651    0.10328   -0.41385
  5 Pd   -0.10102   -0.03387   -0.42195
  6 Pd    0.02123    0.07006   -0.24813
  7 Pd    0.05121   -0.03741   -0.52193
  8 Pd   -0.10883   -0.02111   -0.03251
  9 Pd    0.17571    0.10846   -0.34347
 10 Au   -0.32560    0.21936   -0.17483
 11 Pd   -0.16091    0.03996    0.05701
 12 Au    0.39745    0.52278   -0.24986
 13 Au   -0.51813   -0.26844   -0.39066
 14 Pd    0.26982    0.15902   -0.00727
 15 Pd   -0.25127    0.01054    0.07121
 16 Pd   -0.32938   -0.08677    0.13361
 17 Pd    0.10496    0.28167    0.37539
 18 Au   -0.05059    0.32130    1.05706
 19 Pd    0.25882    0.15848    0.15612
 20 Pd    0.29114    0.08645    0.11374
 21 Pd   -0.16755    0.06209   -0.19738
 22 Pd   -0.19251   -0.05664   -0.41260
 23 Au   -0.20654    0.04412   -0.05402
 24 Pd    0.06914   -0.04097    0.47954
 25 Pd    0.05325   -0.05232    0.48141
 26 Pd   -0.03030    0.05297    0.13362
 27 Pd   -0.04276    0.00942    0.15497
 28 Pd    0.04410    0.08212   -0.38208
 29 Pd   -0.06891   -0.06018   -0.36505
 30 Pd   -0.08366   -0.01774   -0.28033
 31 Pd    0.05220   -0.05708   -0.16103
 32 Pd   -0.03081   -0.12908   -0.47627
 33 Pd   -0.04010    0.03654   -0.20532
 34 Au    0.19249   -0.11518   -0.14627
 35 Pd    0.03882    0.04591   -0.08001
 36 Pd   -0.12127   -0.11183   -0.09880
 37 Pd    0.14873   -0.04246   -0.03792
 38 Au   -0.16954   -0.56432   -0.04603
 39 Au    0.57086    0.06840   -0.09669
 40 Pd    0.28882   -0.41156    0.43065
 41 Pd    0.24935   -0.03893    0.29834
 42 Pd   -0.03950   -0.04004    0.19765
 43 Pd   -0.38685   -0.15105    0.44726
 44 Pd   -0.11746   -0.04114   -0.10876
 45 Au    0.06142   -0.28009    0.71678
 46 Pd    0.14310    0.23570   -0.56212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285369   -0.006801   10.049461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083288    2.195245   10.049624    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583520    4.031689   10.831919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791518    1.835596   10.834052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281537    3.674736   11.597389    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475598    1.462376   11.596578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975788    3.304974   12.433347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183600    1.095581   12.405967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679631    2.929416   13.274296    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912898    0.743728   13.243200    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.350732    2.587022   14.079450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572015    0.370437   14.102634    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.115817    2.250923   14.891334    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.229073   -0.026844   14.877254    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819902    1.848106   15.734980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562980    4.031904   15.742828    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.452762    1.457086   16.568454    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291382    3.692575   16.592632    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173420    1.131452   17.480185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999547    3.313815   17.390092    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924441    0.741527   18.205240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673758    2.937736   18.174128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568856    0.360776   18.971993    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362638    2.569498   19.007850    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878173    4.393193   10.047954    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671769    6.590703   10.048141    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175449    8.433436   10.832748    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379016    6.230436   10.834883    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875668    8.069910   11.600565    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069182    5.857036   11.602268    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555671    7.693484   12.430127    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774071    5.490904   12.442057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277805    7.315909   13.229920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481690    5.133826   13.257015    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.992914    6.950858   14.082306    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182361    4.768322   14.088932    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654318    6.584752   14.906439    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886131    4.393044   14.912528    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.366339    6.173063   15.731103    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.235565    8.434979   15.726038    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104954    5.821898   16.598158    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896193    8.057805   16.584927    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764901    5.492609   17.394245    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.525353    7.680153   17.419206    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473954    5.126057   18.182990    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.287028    7.300807   18.265544    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987976    6.985946   18.957040    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:59:39  -157.987844  -1.03
iter:   2 18:00:44  -249.835694  -0.66  -1.56
iter:   3 18:01:51  -145.486684  -1.37  -1.22
iter:   4 18:02:56  -136.584557  -1.81  -1.82
iter:   5 18:04:05  -135.178414  -2.52  -2.11
iter:   6 18:05:16  -134.931358  -2.40  -2.25
iter:   7 18:06:28  -135.025702c -3.00  -2.25
iter:   8 18:07:34  -134.309125  -3.25  -2.24
iter:   9 18:08:39  -134.252809  -3.55  -2.61
iter:  10 18:09:43  -134.230986c -3.70  -2.69
iter:  11 18:10:49  -134.219684c -4.30  -2.83
iter:  12 18:11:54  -134.216109c -4.66  -2.92
iter:  13 18:12:59  -134.210888c -4.05  -3.00
iter:  14 18:14:05  -134.211302c -4.80  -3.24
iter:  15 18:15:09  -134.213166c -4.95  -3.32
iter:  16 18:16:09  -134.215262c -5.09  -3.37
iter:  17 18:17:11  -134.210066c -4.95  -3.18
iter:  18 18:18:25  -134.210005c -5.49  -3.64
iter:  19 18:19:42  -134.209173c -5.91  -3.66
iter:  20 18:21:11  -134.209093c -5.85  -3.81
iter:  21 18:22:45  -134.208832c -6.13  -3.91
iter:  22 18:24:00  -134.208401c -6.16  -4.04c
iter:  23 18:25:33  -134.208918c -6.60  -3.84
iter:  24 18:26:42  -134.208783c -6.90  -4.09c
iter:  25 18:27:48  -134.208742c -6.67  -4.24c
iter:  26 18:28:54  -134.208857c -6.83  -4.37c
iter:  27 18:30:03  -134.208826c -7.20  -4.60c
iter:  28 18:31:23  -134.208735c -7.36  -4.67c
iter:  29 18:32:35  -134.208974c -7.55c -4.55c

Converged after 29 iterations.

Dipole moment: (-156.658767, 2.302029, -0.030495) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -223.064500
Potential:      +22.272768
External:        +0.000000
XC:             +71.497806
Entropy (-ST):   -2.630173
Local:           -3.599962
--------------------------
Free energy:   -135.524060
Extrapolated:  -134.208974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47321    1.51842
  0   352     -0.44977    1.42763
  0   353     -0.43976    1.38588
  0   354     -0.41915    1.29485

  1   351     -0.40957    1.25054
  1   352     -0.39449    1.17867
  1   353     -0.36967    1.05646
  1   354     -0.35611    0.98869


Fermi level: -0.35837

No gap

Forces in eV/Ang:
  0 Pd    0.01300   -0.07010    0.13545
  1 Pd    0.06823    0.00388    0.14156
  2 Pd    0.02750   -0.06022    0.02272
  3 Pd    0.05852    0.00194   -0.02593
  4 Pd   -0.03820    0.04453   -0.24083
  5 Pd   -0.07487    0.02631   -0.23393
  6 Pd   -0.04294    0.11935   -0.02660
  7 Pd   -0.07655    0.09790    0.12896
  8 Pd   -0.05319    0.01371   -0.04187
  9 Pd    0.03106   -0.02478   -0.08772
 10 Au    0.08181    0.00511   -0.01330
 11 Pd   -0.15064    0.00743   -0.07759
 12 Au   -0.18234   -0.18599    0.06991
 13 Au    0.24073    0.09220    0.15733
 14 Pd    0.05096    0.02033   -0.05785
 15 Pd   -0.09472   -0.03540   -0.01593
 16 Pd    0.14756    0.00518   -0.07095
 17 Pd    0.13151   -0.10492    0.13462
 18 Au    0.17124   -0.13337    0.17465
 19 Pd    0.11866   -0.03716    0.10795
 20 Pd   -0.00931    0.06858    0.00867
 21 Pd   -0.07768    0.08718    0.00012
 22 Pd   -0.07272    0.04973   -0.05086
 23 Au   -0.31699    0.10835    0.09973
 24 Pd    0.05234   -0.01865    0.18339
 25 Pd    0.02770   -0.04832    0.18314
 26 Pd    0.09158   -0.04087   -0.05541
 27 Pd    0.00770   -0.05786   -0.05487
 28 Pd   -0.02070    0.02195   -0.24812
 29 Pd   -0.01055    0.01737   -0.25352
 30 Pd   -0.15545    0.02288   -0.02184
 31 Pd   -0.04197    0.00898    0.03603
 32 Pd    0.04574    0.00119    0.04022
 33 Pd   -0.04715    0.01249   -0.09212
 34 Au   -0.00678   -0.06917   -0.11395
 35 Pd    0.01415    0.07993   -0.09125
 36 Pd   -0.05805   -0.09442   -0.03288
 37 Pd    0.10648    0.10310   -0.06992
 38 Au    0.11997    0.22255    0.04430
 39 Au   -0.24120   -0.00477    0.05902
 40 Pd    0.00940   -0.08012    0.10580
 41 Pd    0.07316   -0.12081   -0.13925
 42 Pd    0.05027   -0.04698    0.14736
 43 Pd    0.10764   -0.07384    0.17707
 44 Pd   -0.12259   -0.00129    0.03305
 45 Au   -0.05925   -0.06107    0.08539
 46 Pd    0.11592    0.12786   -0.22124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287641   -0.015761   10.073647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092121    2.195026   10.074509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585662    4.025257   10.836777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797657    1.836450   10.833990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277480    3.681564   11.563199    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465492    1.464614   11.562990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971491    3.319361   12.425738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176192    1.105588   12.410200    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671750    2.930517   13.269098    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919623    0.743069   13.227099    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.353522    2.591734   14.074686    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.552484    0.372006   14.095222    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103385    2.240464   14.894256    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.245611   -0.021835   14.887077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.830587    1.853341   15.728511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547858    4.028229   15.742433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.462676    1.456011   16.563218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307762    3.686425   16.614471    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191203    1.122938   17.519307    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017432    3.312748   17.404861    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928933    0.750669   18.208341    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662085    2.948452   18.170405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557253    0.365147   18.958616    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.324038    2.582191   19.017742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885210    4.390377   10.077101    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675809    6.584425   10.077297    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184898    8.429966   10.829213    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379050    6.224282   10.831812    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874237    8.073866   11.566179    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066723    5.857798   11.567613    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537075    7.695652   12.422431    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770466    5.490806   12.442952    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282227    7.313596   13.225306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475771    5.135885   13.243047    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.995816    6.941107   14.067066    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184644    4.777938   14.077431    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645670    6.572303   14.900971    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900599    4.403524   14.904158    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.376259    6.186737   15.735080    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.219975    8.435751   15.730666    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111450    5.805339   16.617888    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908920    8.043847   16.575335    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769655    5.486709   17.414113    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.529811    7.669212   17.447051    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458314    5.125137   18.184547    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.281707    7.288822   18.288457    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003371    7.004400   18.922188    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:34:13  -137.566562  -1.83
iter:   2 18:35:21  -157.614640  -1.57  -1.99
iter:   3 18:36:30  -135.725260  -2.10  -1.62
iter:   4 18:37:38  -134.500970  -2.68  -2.28
iter:   5 18:38:45  -134.385906  -3.43  -2.64
iter:   6 18:39:55  -134.358922c -3.41  -2.78
iter:   7 18:41:11  -134.365317c -4.20  -2.92
iter:   8 18:42:19  -134.336000c -4.58  -2.85
iter:   9 18:43:27  -134.332836c -4.30  -3.08
iter:  10 18:44:35  -134.330403c -4.79  -3.24
iter:  11 18:45:44  -134.329747c -5.05  -3.39
iter:  12 18:46:51  -134.329457c -5.11  -3.47
iter:  13 18:48:00  -134.332226c -5.46  -3.50
iter:  14 18:49:20  -134.329377c -5.50  -3.53
iter:  15 18:50:40  -134.329099c -5.63  -3.56
iter:  16 18:51:54  -134.328918c -5.99  -3.96
iter:  17 18:53:12  -134.329110c -6.27  -4.07c
iter:  18 18:54:36  -134.328936c -6.67  -4.12c
iter:  19 18:55:54  -134.328968c -6.66  -4.21c
iter:  20 18:57:01  -134.328780c -6.74  -4.27c
iter:  21 18:58:10  -134.328944c -7.31  -4.44c
iter:  22 18:59:20  -134.328815c -7.20  -4.42c
iter:  23 19:00:29  -134.328906c -7.35  -4.58c
iter:  24 19:01:38  -134.328913c -7.66c -4.84c

Converged after 24 iterations.

Dipole moment: (-155.801663, 2.371030, -0.036127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -225.996032
Potential:      +24.683244
External:        +0.000000
XC:             +71.885213
Entropy (-ST):   -2.618221
Local:           -3.592227
--------------------------
Free energy:   -135.638024
Extrapolated:  -134.328913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47877    1.50611
  0   352     -0.45569    1.41540
  0   353     -0.44803    1.38318
  0   354     -0.43090    1.30784

  1   351     -0.41866    1.25146
  1   352     -0.40327    1.17808
  1   353     -0.37627    1.04499
  1   354     -0.36367    0.98203


Fermi level: -0.36727

No gap

Forces in eV/Ang:
  0 Pd    0.04802   -0.05072    0.03770
  1 Pd    0.05752   -0.02815    0.02381
  2 Pd    0.02439   -0.04741   -0.02811
  3 Pd    0.02620   -0.00076   -0.07005
  4 Pd   -0.03989    0.00698   -0.11386
  5 Pd   -0.01626    0.03243   -0.08904
  6 Pd   -0.07657    0.02803    0.15794
  7 Pd   -0.06125    0.03873    0.14987
  8 Pd    0.01434    0.00460   -0.02717
  9 Pd   -0.06714   -0.02485    0.02109
 10 Au    0.00395    0.01924   -0.04815
 11 Pd    0.05786   -0.01009   -0.06849
 12 Au   -0.00733   -0.00334    0.07920
 13 Au   -0.02581    0.00933    0.08444
 14 Pd   -0.08104   -0.07545   -0.04531
 15 Pd    0.12532    0.03296   -0.03100
 16 Pd    0.16080   -0.00903   -0.04742
 17 Pd    0.04203   -0.05914    0.05841
 18 Au    0.00838   -0.02895    0.17273
 19 Pd    0.02907   -0.06488    0.00540
 20 Pd   -0.00898    0.01580   -0.04568
 21 Pd   -0.02861    0.01343    0.03000
 22 Pd   -0.01955    0.07414   -0.02425
 23 Au   -0.18632    0.02694    0.03880
 24 Pd    0.06503   -0.01296    0.00126
 25 Pd    0.02177   -0.06807    0.01067
 26 Pd    0.02281   -0.02405   -0.05790
 27 Pd    0.02044   -0.01054   -0.05790
 28 Pd   -0.04403   -0.00146   -0.14926
 29 Pd   -0.02135    0.05049   -0.15864
 30 Pd   -0.04586    0.08447    0.19155
 31 Pd   -0.03360    0.02463    0.06459
 32 Pd   -0.00278    0.04013    0.01494
 33 Pd    0.00926    0.01528    0.03541
 34 Au   -0.11774    0.05136   -0.05529
 35 Pd   -0.01299   -0.01377   -0.02985
 36 Pd    0.11063    0.05859    0.02392
 37 Pd   -0.09499   -0.04953    0.00970
 38 Au    0.02907    0.00364    0.03282
 39 Au    0.01991   -0.03519    0.05540
 40 Pd   -0.02535   -0.01354   -0.03735
 41 Pd   -0.00440   -0.02508   -0.23588
 42 Pd    0.04350   -0.01158    0.07555
 43 Pd    0.08205   -0.00421    0.07034
 44 Pd   -0.04920    0.00630    0.00235
 45 Au    0.00149   -0.04895    0.05097
 46 Pd    0.05378    0.08048   -0.04752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295744   -0.027531   10.093989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104814    2.190734   10.093250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589705    4.015716   10.836086    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804059    1.837004   10.825324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270079    3.686515   11.528205    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457740    1.469917   11.531675    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958974    3.330507   12.442310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164598    1.115356   12.429034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669241    2.931507   13.262638    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914746    0.740137   13.219890    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352849    2.598308   14.064398    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550223    0.371638   14.082660    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099657    2.239181   14.904728    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.245692   -0.020282   14.900401    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826341    1.846483   15.719124    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556360    4.031199   15.738475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487170    1.453578   16.555201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322057    3.677494   16.635686    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200253    1.117426   17.569790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031813    3.304428   17.413693    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932024    0.757795   18.204292    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651366    2.955792   18.171329    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547638    0.377084   18.945815    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.278488    2.592196   19.027339    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898091    4.386941   10.094551    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681137    6.571603   10.096077    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192241    8.425406   10.820526    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381585    6.220022   10.823505    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867771    8.076139   11.526400    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062067    5.864729   11.526533    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521379    7.708307   12.443403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764506    5.493755   12.451132    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283659    7.317119   13.221556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473999    5.139258   13.239898    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982232    6.942844   14.051131    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184195    4.780846   14.067296    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656141    6.573819   14.900999    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.895230    4.401161   14.901323    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383616    6.189236   15.741152    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.219920    8.431731   15.739798    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113172    5.792559   16.625192    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916158    8.033552   16.540276    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777628    5.482039   17.435426    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.540335    7.662366   17.473280    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.443265    5.125270   18.184757    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.279914    7.274249   18.311778    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.019143    7.026038   18.894992    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:03:19  -135.548216  -1.98
iter:   2 19:04:15  -145.065319  -2.00  -2.21
iter:   3 19:05:37  -134.848447  -2.43  -1.79
iter:   4 19:06:46  -134.435259  -3.11  -2.48
iter:   5 19:07:46  -134.432887  -3.70  -2.90
iter:   6 19:08:50  -134.413265c -4.15  -2.90
iter:   7 19:10:08  -134.411908c -4.51  -3.09
iter:   8 19:11:26  -134.405476c -4.46  -3.13
iter:   9 19:12:53  -134.405602c -4.84  -3.32
iter:  10 19:14:19  -134.405190c -5.09  -3.40
iter:  11 19:15:32  -134.403795c -5.28  -3.37
iter:  12 19:16:44  -134.403297c -5.18  -3.60
iter:  13 19:17:52  -134.404017c -5.71  -3.72
iter:  14 19:19:02  -134.403125c -6.05  -3.86
iter:  15 19:20:11  -134.403197c -5.85  -3.80
iter:  16 19:21:20  -134.403005c -6.25  -4.13c
iter:  17 19:22:31  -134.403225c -6.53  -4.15c
iter:  18 19:23:35  -134.403113c -6.93  -4.23c
iter:  19 19:24:47  -134.403208c -6.85  -4.35c
iter:  20 19:25:53  -134.403070c -6.92  -4.43c
iter:  21 19:26:48  -134.403174c -7.44c -4.56c

Converged after 21 iterations.

Dipole moment: (-155.463975, 2.894349, -0.037452) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.550458
Potential:      +26.718932
External:        +0.000000
XC:             +72.315333
Entropy (-ST):   -2.600155
Local:           -3.586904
--------------------------
Free energy:   -135.703251
Extrapolated:  -134.403174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48625    1.49082
  0   352     -0.46404    1.40204
  0   353     -0.45867    1.37931
  0   354     -0.44438    1.31654

  1   351     -0.42811    1.24157
  1   352     -0.41455    1.17677
  1   353     -0.38860    1.04886
  1   354     -0.37641    0.98795


Fermi level: -0.37882

No gap

Forces in eV/Ang:
  0 Pd    0.04264   -0.03522    0.02406
  1 Pd    0.04395   -0.03673    0.00674
  2 Pd    0.00686    0.01030   -0.03322
  3 Pd   -0.03256    0.00183   -0.03331
  4 Pd   -0.00137   -0.01746   -0.00906
  5 Pd    0.03534   -0.00827    0.00239
  6 Pd   -0.03878   -0.02054    0.07193
  7 Pd   -0.01992   -0.00008    0.06159
  8 Pd    0.00825   -0.00342   -0.00740
  9 Pd   -0.06726    0.01033    0.00869
 10 Au   -0.00080    0.01388   -0.04694
 11 Pd    0.05435    0.02312   -0.08399
 12 Au   -0.02459   -0.01811    0.11434
 13 Au    0.01188    0.01177    0.09745
 14 Pd    0.02187   -0.03451   -0.01478
 15 Pd    0.07150   -0.01655   -0.01577
 16 Pd    0.02692    0.00846   -0.00713
 17 Pd   -0.01276   -0.02910    0.01337
 18 Au   -0.06662    0.01118    0.11175
 19 Pd   -0.04842   -0.03144   -0.03129
 20 Pd   -0.00243   -0.03686   -0.05045
 21 Pd   -0.00074   -0.03983   -0.03519
 22 Pd    0.00757    0.03527   -0.06881
 23 Au   -0.04223   -0.00841    0.02588
 24 Pd    0.04018   -0.03154   -0.04749
 25 Pd    0.04661   -0.04132   -0.02682
 26 Pd   -0.03960    0.02452   -0.03152
 27 Pd   -0.02120    0.02541   -0.00743
 28 Pd   -0.01594   -0.01459   -0.03479
 29 Pd   -0.00246    0.01512   -0.04299
 30 Pd    0.01895    0.03521    0.08205
 31 Pd   -0.01671    0.03154    0.06750
 32 Pd   -0.06285    0.03687   -0.00370
 33 Pd    0.03063    0.03586    0.01875
 34 Au   -0.02835    0.02532   -0.06582
 35 Pd   -0.06311   -0.02185   -0.01304
 36 Pd    0.01871    0.01251    0.05053
 37 Pd   -0.03384    0.00793    0.07853
 38 Au    0.04204   -0.04969    0.02799
 39 Au   -0.00562   -0.03511    0.05579
 40 Pd   -0.00784    0.01890   -0.08057
 41 Pd    0.04093    0.03655   -0.11283
 42 Pd   -0.00690    0.02827   -0.04566
 43 Pd    0.00401    0.05042    0.00842
 44 Pd    0.02355    0.00570    0.01028
 45 Au    0.04992   -0.02639    0.00079
 46 Pd    0.01358    0.04351    0.01679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304401   -0.037448   10.108037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116185    2.184343   10.104572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592124    4.013354   10.832307    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802389    1.837611   10.818452    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267112    3.686826   11.510462    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458552    1.470584   11.516641    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949346    3.333479   12.455157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157301    1.119869   12.443025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668090    2.931485   13.258819    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905472    0.740782   13.215702    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352744    2.603171   14.053930    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553313    0.375126   14.066119    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093235    2.234841   14.923894    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.250005   -0.017535   14.919145    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.830599    1.840962   15.713263    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565516    4.028986   15.735193    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499126    1.453808   16.551170    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327391    3.670116   16.647893    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196718    1.116210   17.607758    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.032621    3.297731   17.414696    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933691    0.756401   18.196838    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.645943    2.954315   18.165718    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543666    0.386039   18.929693    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.252611    2.596207   19.035407    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908636    4.381004   10.098718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689948    6.561078   10.103507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190455    8.427002   10.813218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379258    6.221262   10.819791    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863558    8.075555   11.503750    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059917    5.868807   11.502347    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516131    7.717066   12.458807    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759912    5.498897   12.462813    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276047    7.322662   13.218630    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476636    5.145634   13.238776    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975343    6.944871   14.034506    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175701    4.780464   14.060432    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659807    6.573474   14.906938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.891969    4.403601   14.909924    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393229    6.184968   15.747435    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.216729    8.425940   15.750880    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114093    5.788136   16.620114    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.926567    8.033172   16.513443    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779688    5.483566   17.438811    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544189    7.665325   17.487379    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.439369    5.125884   18.186440    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.285474    7.264006   18.323360    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.028423    7.041788   18.882698    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:28:25  -134.632686  -2.37
iter:   2 19:29:43  -135.082674  -2.89  -2.60
iter:   3 19:31:01  -134.822794  -3.17  -2.37
iter:   4 19:32:15  -134.446885  -3.76  -2.42
iter:   5 19:33:19  -134.437988  -4.36  -3.09
iter:   6 19:34:22  -134.435047c -4.66  -3.22
iter:   7 19:35:27  -134.433259c -4.71  -3.33
iter:   8 19:36:32  -134.432338c -5.04  -3.49
iter:   9 19:37:37  -134.432284c -5.25  -3.60
iter:  10 19:38:51  -134.431751c -5.53  -3.77
iter:  11 19:39:59  -134.432125c -5.73  -3.65
iter:  12 19:41:04  -134.431721c -6.09  -3.94
iter:  13 19:42:09  -134.431836c -6.18  -4.00c
iter:  14 19:43:20  -134.431848c -6.28  -4.13c
iter:  15 19:44:27  -134.431849c -6.61  -4.26c
iter:  16 19:45:32  -134.431744c -6.87  -4.31c
iter:  17 19:46:40  -134.431933c -6.99  -4.40c
iter:  18 19:47:45  -134.431653c -7.00  -4.30c
iter:  19 19:48:55  -134.431733c -7.49c -4.57c

Converged after 19 iterations.

Dipole moment: (-155.241641, 3.344230, -0.035999) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.677915
Potential:      +27.631163
External:        +0.000000
XC:             +72.488311
Entropy (-ST):   -2.591395
Local:           -3.577594
--------------------------
Free energy:   -135.727431
Extrapolated:  -134.431733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49258    1.48416
  0   352     -0.47207    1.40185
  0   353     -0.46533    1.37324
  0   354     -0.45257    1.31706

  1   351     -0.43419    1.23215
  1   352     -0.42272    1.17722
  1   353     -0.39810    1.05596
  1   354     -0.38545    0.99278


Fermi level: -0.38690

No gap

Forces in eV/Ang:
  0 Pd    0.01304   -0.00342   -0.00840
  1 Pd    0.00181   -0.01732   -0.01167
  2 Pd   -0.00191    0.01530   -0.00717
  3 Pd   -0.00567   -0.00746    0.00422
  4 Pd    0.02260   -0.01381    0.01962
  5 Pd    0.02498   -0.01819    0.01596
  6 Pd   -0.00139   -0.01137    0.03790
  7 Pd    0.00789   -0.00837    0.02158
  8 Pd   -0.01503    0.02192   -0.00784
  9 Pd   -0.04036    0.01679    0.03279
 10 Au   -0.00593   -0.00623   -0.00970
 11 Pd    0.03200    0.01831   -0.05100
 12 Au    0.00918    0.00248    0.06453
 13 Au   -0.00682   -0.01592    0.06117
 14 Pd    0.01270   -0.01637   -0.02830
 15 Pd    0.02936   -0.01243   -0.00960
 16 Pd   -0.01873    0.03032   -0.01975
 17 Pd   -0.04386   -0.00458   -0.00194
 18 Au   -0.06135    0.00408    0.07445
 19 Pd   -0.05005    0.00097   -0.01643
 20 Pd   -0.01382   -0.03334   -0.03792
 21 Pd   -0.01371   -0.01263   -0.05393
 22 Pd    0.00856   -0.00562   -0.03896
 23 Au    0.03494   -0.00326    0.03567
 24 Pd    0.01126   -0.01709   -0.02501
 25 Pd    0.02549   -0.00780   -0.02056
 26 Pd   -0.03043    0.01275   -0.00451
 27 Pd   -0.00327    0.00586    0.00952
 28 Pd    0.01040   -0.00917    0.00926
 29 Pd    0.00069   -0.01666    0.01646
 30 Pd    0.02358   -0.00580    0.01689
 31 Pd    0.01546   -0.01253    0.00446
 32 Pd   -0.03679    0.02503    0.01259
 33 Pd   -0.00631    0.02355    0.00802
 34 Au   -0.03039    0.03455   -0.02312
 35 Pd   -0.01331   -0.01468   -0.00383
 36 Pd    0.02312    0.00601    0.03019
 37 Pd   -0.01754   -0.01446    0.04343
 38 Au   -0.01064   -0.03894    0.01728
 39 Au    0.02723   -0.02101    0.00537
 40 Pd    0.02006    0.04182   -0.05866
 41 Pd    0.00050    0.03717   -0.02805
 42 Pd   -0.01733    0.02406   -0.05880
 43 Pd   -0.00036    0.02382   -0.01566
 44 Pd    0.02915    0.01270    0.00594
 45 Au    0.04285   -0.01109   -0.01530
 46 Pd    0.00732   -0.00281    0.01165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308286   -0.040783   10.111102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119622    2.180588   10.106618    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592716    4.014188   10.830611    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801904    1.836743   10.817037    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269026    3.685436   11.506884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461379    1.468656   11.513310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946435    3.333691   12.463486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155918    1.120678   12.450639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665461    2.934571   13.256493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898048    0.742842   13.218640    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352621    2.603471   14.050121    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557304    0.378317   14.054864    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091606    2.232727   14.937501    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.251835   -0.018304   14.932965    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.833188    1.837406   15.707536    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571206    4.026734   15.732935    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501104    1.457936   16.546850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323884    3.666812   16.651551    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189194    1.115256   17.627906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027179    3.295848   17.413613    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932048    0.752275   18.190040    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.642193    2.953104   18.157459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543300    0.387910   18.920593    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.248425    2.597628   19.042892    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913083    4.377263   10.097732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695530    6.557119   10.103836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186868    8.428583   10.810356    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378510    6.221771   10.819560    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863697    8.074376   11.497528    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059372    5.867801   11.496687    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516706    7.718704   12.465042    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760533    5.498463   12.466438    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269896    7.327386   13.220136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475982    5.150296   13.239043    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969175    6.949629   14.026756    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172219    4.779001   14.057598    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663761    6.573731   14.912072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889332    4.402753   14.917005    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394910    6.180713   15.751585    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217845    8.421703   15.754649    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116932    5.792127   16.611859    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.929351    8.036969   16.501797    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778416    5.486671   17.433196    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546246    7.668505   17.489991    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.441227    5.127742   18.187871    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.291901    7.259654   18.324645    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.032549    7.046112   18.879667    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:50:31  -134.506363  -2.95
iter:   2 19:51:35  -135.614246  -3.19  -2.80
iter:   3 19:52:36  -134.445650  -3.50  -2.22
iter:   4 19:53:44  -134.443849  -4.54  -3.33
iter:   5 19:55:00  -134.442886c -4.93  -3.44
iter:   6 19:56:19  -134.442722c -5.16  -3.51
iter:   7 19:57:37  -134.441839c -5.32  -3.58
iter:   8 19:58:49  -134.441750c -5.65  -3.74
iter:   9 20:00:05  -134.441217c -5.76  -3.88
iter:  10 20:01:07  -134.442173c -6.06  -3.83
iter:  11 20:02:16  -134.441415c -6.27  -3.90
iter:  12 20:03:24  -134.441457c -6.49  -4.17c
iter:  13 20:04:23  -134.441345c -6.74  -4.25c
iter:  14 20:05:29  -134.441395c -6.83  -4.35c
iter:  15 20:06:45  -134.441294c -6.99  -4.50c
iter:  16 20:08:11  -134.441495c -7.31  -4.61c
iter:  17 20:09:53  -134.441311c -7.59c -4.48c

Converged after 17 iterations.

Dipole moment: (-154.848903, 3.612945, -0.034600) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.748236
Potential:      +27.674285
External:        +0.000000
XC:             +72.495648
Entropy (-ST):   -2.589662
Local:           -3.568177
--------------------------
Free energy:   -135.736143
Extrapolated:  -134.441311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49429    1.48284
  0   352     -0.47517    1.40624
  0   353     -0.46673    1.37040
  0   354     -0.45472    1.31748

  1   351     -0.43531    1.22770
  1   352     -0.42511    1.17882
  1   353     -0.40103    1.06029
  1   354     -0.38802    0.99532


Fermi level: -0.38896

No gap

Forces in eV/Ang:
  0 Pd   -0.00211    0.00909   -0.00597
  1 Pd   -0.00825   -0.00068    0.00326
  2 Pd    0.01010   -0.00401    0.00562
  3 Pd    0.00495   -0.01144    0.02466
  4 Pd    0.01218   -0.00688    0.02097
  5 Pd    0.01063   -0.00353    0.00724
  6 Pd    0.00853   -0.01007    0.00062
  7 Pd    0.00795   -0.00601    0.00738
  8 Pd   -0.00422    0.01356   -0.00550
  9 Pd   -0.00837    0.02270    0.00400
 10 Au   -0.00188   -0.00296   -0.00605
 11 Pd    0.01059    0.00766   -0.02131
 12 Au   -0.00547    0.00227    0.02617
 13 Au   -0.01008   -0.00686    0.01933
 14 Pd    0.00666    0.00393   -0.02302
 15 Pd   -0.00825   -0.00069   -0.00847
 16 Pd   -0.02498    0.02483    0.00449
 17 Pd   -0.02568    0.00980    0.00514
 18 Au   -0.02871   -0.00142    0.04851
 19 Pd   -0.03430    0.01042    0.00833
 20 Pd   -0.01346   -0.00431   -0.02249
 21 Pd    0.00712    0.00086   -0.04395
 22 Pd    0.01055    0.00409   -0.02938
 23 Au    0.01368    0.00875    0.02524
 24 Pd   -0.00527   -0.01208    0.00493
 25 Pd    0.00831    0.00591   -0.00499
 26 Pd    0.00005   -0.00450    0.02133
 27 Pd    0.01385   -0.00847    0.01626
 28 Pd    0.00641   -0.00669    0.01326
 29 Pd    0.00199   -0.01478    0.02303
 30 Pd    0.01820   -0.01037   -0.00585
 31 Pd    0.00128   -0.00564   -0.00299
 32 Pd   -0.02327    0.00129    0.00805
 33 Pd   -0.00127   -0.00431    0.00483
 34 Au    0.02234   -0.00146   -0.01822
 35 Pd   -0.00483   -0.00567    0.00578
 36 Pd   -0.01316    0.00083   -0.00261
 37 Pd    0.00438    0.00323    0.00169
 38 Au   -0.00840   -0.02234   -0.00006
 39 Au   -0.00032    0.00066   -0.00542
 40 Pd    0.01168    0.01154   -0.02646
 41 Pd    0.01225    0.02514    0.00103
 42 Pd    0.00086    0.00717   -0.04098
 43 Pd   -0.00633    0.00396   -0.00748
 44 Pd    0.00583   -0.00598    0.00964
 45 Au    0.02111   -0.00556   -0.01325
 46 Pd    0.01338   -0.02029   -0.00493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309738   -0.041144   10.111814    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120241    2.178962   10.108209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594663    4.013485   10.830578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802541    1.834802   10.819550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271051    3.684017   11.507660    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463782    1.467764   11.512365    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946002    3.332557   12.467404    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155984    1.120502   12.455683    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664092    2.937515   13.254683    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893802    0.746681   13.220070    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352583    2.603326   14.047453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560407    0.380526   14.047163    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089534    2.231721   14.946914    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.251531   -0.019115   14.941566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.834759    1.836301   15.701930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572673    4.025933   15.730670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499513    1.462864   16.545744    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319528    3.666432   16.654127    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182727    1.114298   17.643159    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020563    3.296117   17.414590    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929441    0.750408   18.184076    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.641817    2.952861   18.148440    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544544    0.389905   18.912809    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.247030    2.599711   19.049511    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914405    4.374011   10.098243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698947    6.556016   10.103470    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185898    8.428318   10.811960    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380323    6.220649   10.821362    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864253    8.072962   11.495963    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059352    5.865773   11.496601    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.519067    7.718457   12.467681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760456    5.497927   12.468069    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264257    7.329482   13.221987    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475785    5.151404   13.239964    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969798    6.951101   14.020670    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169939    4.777693   14.057131    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663564    6.574114   14.913631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888692    4.403066   14.919807    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394999    6.176448   15.753309    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217458    8.420077   15.755866    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119273    5.794904   16.604912    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.932458    8.041641   16.495941    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778506    5.488676   17.425903    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546724    7.670217   17.490519    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.442228    5.127470   18.189918    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.297143    7.256950   18.323480    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.036440    7.045462   18.877397    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:11:50  -134.477754  -3.26
iter:   2 20:13:19  -134.510609  -3.72  -2.97
iter:   3 20:14:41  -134.579060c -3.95  -2.82
iter:   4 20:15:52  -134.445965c -4.46  -2.68
iter:   5 20:16:57  -134.445226c -5.28  -3.52
iter:   6 20:18:04  -134.444736c -5.48  -3.63
iter:   7 20:19:12  -134.444671c -5.62  -3.78
iter:   8 20:20:18  -134.444708c -5.90  -3.95
iter:   9 20:21:13  -134.444661c -6.25  -4.04c
iter:  10 20:22:13  -134.445362c -6.24  -4.17c
iter:  11 20:23:11  -134.444599c -6.64  -4.01c
iter:  12 20:24:07  -134.444661c -6.75  -4.27c
iter:  13 20:25:18  -134.444645c -7.15  -4.53c
iter:  14 20:26:30  -134.444599c -7.25  -4.60c
iter:  15 20:27:41  -134.444600c -7.38  -4.68c
iter:  16 20:28:53  -134.444613c -7.78c -4.76c

Converged after 16 iterations.

Dipole moment: (-154.711722, 3.771112, -0.034348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.467913
Potential:      +27.451430
External:        +0.000000
XC:             +72.439635
Entropy (-ST):   -2.589753
Local:           -3.572890
--------------------------
Free energy:   -135.739490
Extrapolated:  -134.444613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49430    1.48194
  0   352     -0.47630    1.40990
  0   353     -0.46660    1.36876
  0   354     -0.45494    1.31733

  1   351     -0.43544    1.22718
  1   352     -0.42559    1.17998
  1   353     -0.40133    1.06055
  1   354     -0.38856    0.99677


Fermi level: -0.38920

No gap

Forces in eV/Ang:
  0 Pd   -0.00180    0.00700    0.00102
  1 Pd   -0.00623    0.00086    0.00921
  2 Pd    0.00545   -0.00264    0.00345
  3 Pd    0.00580   -0.00608    0.01517
  4 Pd    0.00608   -0.00331    0.01598
  5 Pd    0.00349   -0.00190   -0.00044
  6 Pd    0.00297   -0.00293   -0.00603
  7 Pd    0.00454   -0.00458   -0.00534
  8 Pd    0.00649    0.00439   -0.00220
  9 Pd    0.01037   -0.00509    0.00589
 10 Au    0.00061   -0.00511    0.00672
 11 Pd   -0.00722    0.00022   -0.00060
 12 Au   -0.01052    0.00645    0.00040
 13 Au   -0.01267    0.00224   -0.00274
 14 Pd   -0.01277    0.01219   -0.01246
 15 Pd   -0.01744    0.01002   -0.01382
 16 Pd   -0.00416    0.01022   -0.00354
 17 Pd   -0.00462    0.00865    0.00544
 18 Au   -0.00758   -0.00092    0.02474
 19 Pd   -0.00474    0.01107    0.01618
 20 Pd    0.00117    0.00736   -0.00338
 21 Pd   -0.00411    0.00636   -0.01924
 22 Pd   -0.00432    0.00274   -0.00298
 23 Au   -0.00387    0.01439    0.02168
 24 Pd   -0.00385   -0.00565    0.01447
 25 Pd    0.00029    0.00392    0.00607
 26 Pd    0.00765   -0.00865    0.02609
 27 Pd    0.00835   -0.00644    0.00822
 28 Pd    0.00849   -0.00420    0.01140
 29 Pd    0.00269   -0.00924    0.02414
 30 Pd    0.00471   -0.01097   -0.02059
 31 Pd    0.00849   -0.00414   -0.02278
 32 Pd    0.01499   -0.00981    0.01471
 33 Pd   -0.00558   -0.01061   -0.00246
 34 Au    0.00396    0.00516    0.00117
 35 Pd    0.01443    0.00371    0.00707
 36 Pd   -0.00845    0.00112   -0.02211
 37 Pd    0.00104   -0.00536   -0.02090
 38 Au   -0.01125    0.00493   -0.00359
 39 Au   -0.00216    0.00145   -0.02700
 40 Pd    0.00257    0.00219   -0.00699
 41 Pd   -0.00613    0.00610    0.00532
 42 Pd    0.00627   -0.00299   -0.01575
 43 Pd    0.00092   -0.01579   -0.00172
 44 Pd   -0.01041    0.00340    0.00715
 45 Au    0.00152   -0.00525   -0.00644
 46 Pd    0.01496   -0.01261   -0.01916

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.438    43.437   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.285   138.285   1.2% |
Hamiltonian:                                26.543     0.117   0.0% |
 Atomic:                                     5.862     4.934   0.0% |
  XC Correction:                             0.927     0.927   0.0% |
 Calculate atomic Hamiltonians:             14.062    14.062   0.1% |
 Communicate:                                0.100     0.100   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.320     6.320   0.1% |
LCAO initialization:                       129.830     0.468   0.0% |
 LCAO eigensolver:                           9.494     0.003   0.0% |
  Calculate projections:                     0.084     0.084   0.0% |
  DenseAtomicCorrection:                     0.076     0.076   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.540     0.540   0.0% |
  Potential matrix:                          8.705     8.705   0.1% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             118.112   118.112   1.0% |
 Set positions (LCAO WFS):                   1.756     0.329   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.011     1.011   0.0% |
  ST tci:                                    0.357     0.357   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               11201.632   970.835   8.4% |--|
 Davidson:                                8851.382  1651.733  14.2% |-----|
  Apply H:                                 897.721   881.457   7.6% |--|
   HMM T:                                   16.264    16.264   0.1% |
  Subspace diag:                          1543.939     0.043   0.0% |
   calc_h_matrix:                         1148.443   260.210   2.2% ||
    Apply H:                               888.233   870.930   7.5% |--|
     HMM T:                                 17.304    17.304   0.1% |
   diagonalize:                             32.477    32.477   0.3% |
   rotate_psi:                             362.977   362.977   3.1% ||
  calc. matrices:                         3358.563  1566.659  13.5% |----|
   Apply H:                               1791.904  1758.655  15.2% |-----|
    HMM T:                                  33.248    33.248   0.3% |
  diagonalize:                             723.391   723.391   6.2% |-|
  rotate_psi:                              676.034   676.034   5.8% |-|
 Density:                                  866.411     0.008   0.0% |
  Atomic density matrices:                   1.761     1.761   0.0% |
  Mix:                                     333.564   333.564   2.9% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          530.951   530.943   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              483.283     2.430   0.0% |
  Atomic:                                   71.332    52.468   0.5% |
   XC Correction:                           18.863    18.863   0.2% |
  Calculate atomic Hamiltonians:           278.226   278.226   2.4% ||
  Communicate:                               0.562     0.562   0.0% |
  Poisson:                                   1.345     1.345   0.0% |
  XC 3D grid:                              129.389   129.389   1.1% |
 Orthonormalize:                            29.721     0.004   0.0% |
  calc_s_matrix:                             5.099     5.099   0.0% |
  inverse-cholesky:                          0.506     0.506   0.0% |
  projections:                              16.323    16.323   0.1% |
  rotate_psi_s:                              7.789     7.789   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      56.841    56.841   0.5% |
-------------------------------------------------------------------
Total:                                             11597.322 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 20:29:15 2023
