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

User:   lacmarco@node030.cluster
Date:   Fri Mar 24 13:06:24 2023
Arch:   x86_64
Pid:    75097
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: -10381091.531122

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: 224.76 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     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 Au     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 Pd     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 Au     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 Pd     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 Au     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 Au    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 Au     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 Pd     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 Pd     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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 13:10:06  -175.824357
iter:   2 13:11:15  -165.612615  -1.33  -1.21
iter:   3 13:12:15  -180.418241  -1.41  -1.27
iter:   4 13:13:17  -160.152761  -1.30  -1.22
iter:   5 13:14:18  -148.111096  -0.65  -1.33
iter:   6 13:15:20  -141.652166  -1.71  -1.73
iter:   7 13:16:22  -138.709923  -2.18  -1.82
iter:   8 13:17:23  -137.199989  -2.11  -1.86
iter:   9 13:18:25  -136.860642  -2.22  -1.98
iter:  10 13:19:27  -136.847614c -2.65  -2.14
iter:  11 13:20:29  -137.370951  -3.06  -2.24
iter:  12 13:21:33  -136.892356  -3.21  -2.19
iter:  13 13:22:52  -136.530669  -2.87  -2.26
iter:  14 13:23:56  -136.402592  -3.32  -2.41
iter:  15 13:24:57  -136.341156c -3.54  -2.59
iter:  16 13:25:58  -136.322795c -3.83  -2.73
iter:  17 13:27:00  -136.320632c -3.94  -2.85
iter:  18 13:28:01  -136.330194c -4.39  -2.95
iter:  19 13:29:02  -136.320817c -4.81  -2.91
iter:  20 13:30:03  -136.320960c -4.64  -3.04
iter:  21 13:31:06  -136.316676c -4.82  -3.13
iter:  22 13:32:08  -136.318485c -5.05  -3.23
iter:  23 13:33:10  -136.315545c -5.29  -3.28
iter:  24 13:34:11  -136.315153c -5.46  -3.49
iter:  25 13:35:14  -136.314712c -5.31  -3.62
iter:  26 13:36:15  -136.314293c -6.18  -3.64
iter:  27 13:37:15  -136.313899c -6.31  -3.90
iter:  28 13:38:17  -136.314166c -6.31  -4.07c
iter:  29 13:39:18  -136.314121c -6.47  -4.12c
iter:  30 13:40:19  -136.314210c -7.00  -4.23c
iter:  31 13:41:20  -136.314240c -7.17  -4.40c
iter:  32 13:42:21  -136.314314c -7.17  -4.44c
iter:  33 13:43:23  -136.314246c -7.92c -4.46c

Converged after 33 iterations.

Dipole moment: (-156.559743, 0.767365, -0.005448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -214.035195
Potential:      +15.760867
External:        +0.000000
XC:             +66.733515
Entropy (-ST):   -2.565404
Local:           -3.490732
--------------------------
Free energy:   -137.596948
Extrapolated:  -136.314246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34538    1.48482
  0   358     -0.34171    1.47065
  0   359     -0.31960    1.38024
  0   360     -0.28981    1.24622

  1   357     -0.29378    1.26478
  1   358     -0.28395    1.21851
  1   359     -0.26272    1.11546
  1   360     -0.24325    1.01860


Fermi level: -0.23953

No gap

Forces in eV/Ang:
  0 Pd    0.09920   -0.03970    0.13746
  1 Pd    0.08333   -0.04699    0.17483
  2 Pd   -0.01043    0.01506    0.10004
  3 Pd    0.03345    0.10043   -0.03678
  4 Pd   -0.21680    0.24951   -0.50764
  5 Pd   -0.23590    0.31805   -0.52309
  6 Au    0.11981    0.22605   -0.12112
  7 Au    0.09962    0.25927   -0.57817
  8 Pd    0.02851   -0.01558    0.01043
  9 Pd    0.34152    0.08243    0.06431
 10 Au   -0.18257    0.45796   -0.08384
 11 Pd   -0.37039   -0.01161    0.14106
 12 Pd    0.23705    0.30182    0.23926
 13 Au   -0.17028   -0.19144    0.41810
 14 Pd   -0.02466    0.28170   -0.22187
 15 Pd   -0.20218    0.29155    0.02548
 16 Au   -0.12956   -0.00603    0.46204
 17 Pd    0.21696    0.17465    0.23837
 18 Pd    0.01000    0.12034    0.54090
 19 Pd   -0.03496    0.13803    0.21814
 20 Au   -0.02850    0.16015    0.56906
 21 Pd    0.01480    0.16151   -0.02507
 22 Pd   -0.01242   -0.03124   -0.27873
 23 Pd   -0.03289    0.14421   -0.34729
 24 Pd    0.14492   -0.03420    0.31899
 25 Pd    0.09456   -0.23154    0.21032
 26 Pd    0.01333    0.01422   -0.17375
 27 Pd    0.01268   -0.16585   -0.09597
 28 Au   -0.24248    0.07266   -0.70091
 29 Pd   -0.08933   -0.03733   -0.38841
 30 Au   -0.29004   -0.26775   -0.35854
 31 Pd   -0.00382   -0.11734   -0.02829
 32 Au    0.38883   -0.51021   -0.21775
 33 Pd   -0.05545   -0.20148    0.01656
 34 Pd    0.19553   -0.19176    0.22612
 35 Pd    0.07072    0.09595    0.23115
 36 Pd   -0.17862   -0.24411    0.11052
 37 Pd    0.03888    0.08364    0.07417
 38 Pd   -0.15332   -0.32824    0.21688
 39 Au    0.18209   -0.02259    0.06838
 40 Pd    0.10988   -0.24612    0.14410
 41 Pd    0.22810   -0.29732    0.00909
 42 Pd    0.02875   -0.03175    0.23294
 43 Pd    0.02901   -0.26039    0.45041
 44 Pd    0.01848   -0.00219   -0.14570
 45 Pd   -0.10127   -0.21054    0.04843
 46 Pd   -0.04852    0.07500   -0.49065
 47 Pd   -0.01938   -0.08526   -0.40820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290806   -0.003970   10.013746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084405    2.193946   10.017483    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587064    4.032356   10.829391    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796265    1.842247   10.815709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259206    3.689359   11.588009    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462109    1.497568   11.586464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985647    3.320572   12.446048    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.188441    1.125249   12.400342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693365    2.929969   13.278589    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929480    0.741125   13.283977    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365036    2.610882   14.088549    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.551068    0.365280   14.111039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099777    2.228827   14.940245    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263858   -0.019144   14.958129    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790454    1.860375   15.713519    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567889    4.060004   15.738254    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.472744    1.465160   16.601297    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302581    3.681873   16.578930    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179479    1.111357   17.428570    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970169    3.311770   17.396294    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892478    0.748897   18.250772    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691994    2.947677   18.191360    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586864    0.363317   18.985380    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380004    2.579507   18.978524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885751    4.393870   10.031899    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675900    6.572781   10.021032    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179812    8.429561   10.802012    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384560    6.212909   10.809789    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847010    8.068964   11.568682    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067139    5.859320   11.599933    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535033    7.668482   12.422306    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768470    5.484878   12.455331    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319769    7.277795   13.255771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480155    5.110024   13.279203    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993218    6.943200   14.119545    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185551    4.773325   14.120048    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648583    6.571524   14.927371    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875146    4.405654   14.923737    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367961    6.196670   15.757394    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.196688    8.425880   15.742544    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087060    5.838441   16.569502    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894069    8.031966   16.556002    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771727    5.493438   17.397773    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566939    7.669218   17.419521    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487548    5.129952   18.179296    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270759    7.307763   18.198709    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173627    4.771231   18.964188    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971727    6.953850   18.972433    ( 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 13:45:18  -150.169629  -1.16
iter:   2 13:46:25  -194.691649  -1.05  -1.71
iter:   3 13:47:32  -142.751955  -1.57  -1.37
iter:   4 13:48:38  -138.122912  -2.07  -1.93
iter:   5 13:49:44  -137.274560  -2.76  -2.21
iter:   6 13:50:48  -137.349657  -2.78  -2.38
iter:   7 13:51:53  -136.942848  -2.98  -2.30
iter:   8 13:52:58  -136.777645  -3.86  -2.49
iter:   9 13:54:04  -136.748796c -3.66  -2.71
iter:  10 13:55:10  -136.741758c -4.03  -2.83
iter:  11 13:56:16  -136.737998c -4.56  -2.91
iter:  12 13:57:22  -136.745687c -4.26  -2.98
iter:  13 13:58:27  -136.734352c -4.68  -2.96
iter:  14 13:59:32  -136.730729c -4.68  -3.15
iter:  15 14:00:39  -136.729988c -5.17  -3.29
iter:  16 14:01:44  -136.728546c -5.10  -3.39
iter:  17 14:02:49  -136.728297c -5.28  -3.54
iter:  18 14:03:55  -136.727595c -5.58  -3.68
iter:  19 14:05:00  -136.729683c -5.63  -3.76
iter:  20 14:06:02  -136.727526c -6.08  -3.57
iter:  21 14:07:08  -136.727551c -6.26  -3.94
iter:  22 14:08:12  -136.727516c -6.33  -4.01c
iter:  23 14:09:14  -136.727548c -6.62  -4.03c
iter:  24 14:10:09  -136.727405c -6.74  -4.16c
iter:  25 14:11:04  -136.727627c -7.07  -4.26c
iter:  26 14:11:58  -136.727416c -6.98  -4.16c
iter:  27 14:12:50  -136.727481c -7.15  -4.34c
iter:  28 14:13:45  -136.727485c -7.30  -4.50c
iter:  29 14:14:39  -136.727544c -7.39  -4.59c
iter:  30 14:15:34  -136.727494c -7.77c -4.64c

Converged after 30 iterations.

Dipole moment: (-156.871923, 1.760747, -0.005074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -224.194958
Potential:      +24.519247
External:        +0.000000
XC:             +67.687427
Entropy (-ST):   -2.563405
Local:           -3.457508
--------------------------
Free energy:   -138.009197
Extrapolated:  -136.727494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35454    1.48920
  0   358     -0.34249    1.44204
  0   359     -0.32371    1.36345
  0   360     -0.29543    1.23500

  1   357     -0.30117    1.26191
  1   358     -0.29193    1.21838
  1   359     -0.27107    1.11709
  1   360     -0.24835    1.00407


Fermi level: -0.24754

No gap

Forces in eV/Ang:
  0 Pd    0.03530   -0.08636   -0.01136
  1 Pd    0.11987    0.05125   -0.07221
  2 Pd   -0.01434    0.01477    0.00110
  3 Pd   -0.01490    0.05144   -0.06504
  4 Pd   -0.04132    0.12806   -0.29056
  5 Pd   -0.06282    0.05415   -0.22130
  6 Au   -0.09711    0.08414    0.13239
  7 Au   -0.13195   -0.05000    0.30298
  8 Pd   -0.01931    0.00597   -0.00580
  9 Pd   -0.03315   -0.02920   -0.03392
 10 Au    0.11396   -0.17739    0.06007
 11 Pd    0.07466   -0.03270   -0.03237
 12 Pd   -0.07957   -0.02374    0.00714
 13 Au    0.01130    0.03072   -0.12269
 14 Pd   -0.00054    0.08739    0.11797
 15 Pd   -0.06960    0.00440    0.06049
 16 Au    0.02343    0.05224   -0.13086
 17 Pd    0.01431   -0.09697   -0.05910
 18 Pd    0.08295   -0.01144    0.29276
 19 Pd    0.11019   -0.02411    0.22085
 20 Au   -0.02274    0.09160    0.21427
 21 Pd   -0.08624    0.10882    0.01876
 22 Pd   -0.05759   -0.06091   -0.05302
 23 Pd   -0.01978    0.15278   -0.06350
 24 Pd    0.10813   -0.00588    0.07966
 25 Pd    0.04617   -0.20509   -0.02290
 26 Pd   -0.00114   -0.01604   -0.11986
 27 Pd    0.01566   -0.05664   -0.12427
 28 Au   -0.11049   -0.00124   -0.37625
 29 Pd    0.02110   -0.02811   -0.30608
 30 Au   -0.01418    0.17206    0.19381
 31 Pd   -0.08441    0.04002    0.06244
 32 Au   -0.05871    0.09819    0.00722
 33 Pd   -0.04337    0.09363   -0.00202
 34 Pd    0.12091   -0.07943   -0.04719
 35 Pd    0.09495   -0.05872    0.04758
 36 Pd    0.01369   -0.02104   -0.02458
 37 Pd    0.01354    0.02184    0.03986
 38 Pd   -0.01420   -0.02471   -0.01339
 39 Au    0.00722    0.02087    0.09254
 40 Pd    0.07166   -0.01469   -0.03217
 41 Pd    0.03188   -0.04453    0.03052
 42 Pd    0.03389   -0.06868    0.23389
 43 Pd    0.03663   -0.13259    0.32524
 44 Pd   -0.05880   -0.03429    0.02352
 45 Pd   -0.01701   -0.00057   -0.00375
 46 Pd   -0.02653    0.04696   -0.15345
 47 Pd   -0.02683   -0.02225   -0.23551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297486   -0.015090   10.015952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100565    2.198730   10.013535    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585119    4.034471   10.832093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795383    1.850845   10.807157    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248799    3.710750   11.540977    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448697    1.512079   11.547134    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.977373    3.336224   12.458414    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.175573    1.126069   12.420903    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691841    2.930266   13.278179    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934386    0.739830   13.281664    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373667    2.601916   14.093418    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550273    0.361158   14.110881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096569    2.233812   14.947233    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260801   -0.020476   14.954535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789757    1.877839   15.721609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554551    4.068016   15.745983    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.472152    1.471114   16.597877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309835    3.675025   16.578149    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189436    1.113113   17.476714    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982155    3.312500   17.427729    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889085    0.763726   18.290463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682290    2.964557   18.192909    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579811    0.355391   18.972011    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376845    2.601081   18.962168    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902122    4.392303   10.049418    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683731    6.542844   10.023763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180022    8.428051   10.783528    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386718    6.202021   10.792789    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.827854    8.070688   11.506660    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067309    5.855073   11.554152    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.525916    7.681716   12.435749    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758501    5.486541   12.461905    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.322903    7.276156   13.251016    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473657    5.115792   13.279392    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.012385    6.928981   14.119843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198473    4.768926   14.131557    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645590    6.562787   14.927340    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877728    4.410360   14.930305    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362358    6.185340   15.761407    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.202216    8.427740   15.755124    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098266    5.830394   16.569446    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903663    8.019113   16.559805    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776429    5.484591   17.431114    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571968    7.647017   17.469136    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481147    5.125886   18.178299    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266164    7.302282   18.199516    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169276    4.778652   18.933626    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968091    6.949055   18.934396    ( 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 14:16:54  -142.740931  -1.69
iter:   2 14:17:48  -179.463095  -1.29  -1.86
iter:   3 14:18:42  -140.761032  -1.85  -1.46
iter:   4 14:19:37  -137.350156  -2.33  -2.07
iter:   5 14:20:44  -137.006236  -3.08  -2.45
iter:   6 14:21:57  -137.003955c -3.61  -2.61
iter:   7 14:23:10  -136.889800c -3.64  -2.63
iter:   8 14:24:24  -136.878269c -4.36  -2.87
iter:   9 14:25:37  -136.868707c -4.12  -2.97
iter:  10 14:26:52  -136.866455c -4.50  -3.13
iter:  11 14:28:05  -136.866201c -5.05  -3.22
iter:  12 14:29:19  -136.875157c -4.72  -3.30
iter:  13 14:30:33  -136.863694c -5.06  -3.11
iter:  14 14:31:47  -136.863281c -5.41  -3.47
iter:  15 14:33:00  -136.862594c -5.76  -3.54
iter:  16 14:34:14  -136.862087c -5.69  -3.66
iter:  17 14:35:27  -136.862326c -5.81  -3.84
iter:  18 14:36:31  -136.862028c -6.28  -3.96
iter:  19 14:37:30  -136.862431c -6.30  -3.88
iter:  20 14:38:26  -136.862110c -6.62  -3.94
iter:  21 14:39:24  -136.862078c -6.53  -4.17c
iter:  22 14:40:28  -136.862108c -6.79  -4.31c
iter:  23 14:41:31  -136.862161c -7.18  -4.36c
iter:  24 14:42:52  -136.862042c -7.27  -4.43c
iter:  25 14:44:16  -136.862205c -7.49c -4.45c

Converged after 25 iterations.

Dipole moment: (-154.387704, 2.487006, -0.006630) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -229.941989
Potential:      +29.230271
External:        +0.000000
XC:             +68.623598
Entropy (-ST):   -2.547000
Local:           -3.500585
--------------------------
Free energy:   -138.135705
Extrapolated:  -136.862205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35956    1.47208
  0   358     -0.34636    1.41922
  0   359     -0.33079    1.35300
  0   360     -0.30357    1.22867

  1   357     -0.30906    1.25454
  1   358     -0.29888    1.20634
  1   359     -0.27852    1.10713
  1   360     -0.25504    0.99015


Fermi level: -0.25701

No gap

Forces in eV/Ang:
  0 Pd    0.03226   -0.06459    0.05151
  1 Pd    0.05822    0.00752    0.05865
  2 Pd   -0.00984    0.00781    0.00352
  3 Pd   -0.06673    0.03853   -0.01913
  4 Pd    0.03469   -0.05141   -0.08330
  5 Pd    0.02827   -0.02460   -0.08293
  6 Au   -0.13532   -0.07605    0.06453
  7 Au   -0.02513    0.03566    0.04379
  8 Pd    0.01946   -0.00638    0.01049
  9 Pd   -0.05394   -0.05366   -0.03734
 10 Au   -0.01425   -0.00683   -0.07679
 11 Pd    0.02002   -0.00586   -0.08526
 12 Pd   -0.01063   -0.10561    0.09226
 13 Au    0.06248   -0.03872    0.15620
 14 Pd   -0.02743   -0.05130    0.11709
 15 Pd    0.03591   -0.06333   -0.00305
 16 Au    0.06115   -0.05141   -0.09127
 17 Pd   -0.01178   -0.09491   -0.11117
 18 Pd    0.00679   -0.06209    0.10592
 19 Pd    0.04735   -0.03025    0.12295
 20 Au   -0.00298    0.01463    0.08962
 21 Pd   -0.01207   -0.01317    0.07803
 22 Pd   -0.02935    0.00672   -0.01231
 23 Pd   -0.05521    0.08870    0.01938
 24 Pd    0.06108   -0.02279   -0.01119
 25 Pd    0.06112   -0.08777    0.02072
 26 Pd   -0.10853    0.03310   -0.04053
 27 Pd   -0.02689    0.08130   -0.03952
 28 Au    0.05747   -0.02730   -0.17421
 29 Pd   -0.03289    0.03275   -0.16001
 30 Au   -0.06949    0.08885   -0.00117
 31 Pd   -0.01559    0.11106    0.03464
 32 Au    0.02434    0.04018   -0.00191
 33 Pd    0.04145    0.02216   -0.00102
 34 Pd   -0.05025    0.05538   -0.12880
 35 Pd   -0.03421    0.02008   -0.07482
 36 Pd    0.07971    0.05240    0.08392
 37 Pd    0.01580   -0.04018    0.09657
 38 Pd    0.03596    0.06966   -0.04477
 39 Au    0.00213    0.02962    0.06437
 40 Pd    0.02005    0.02203   -0.13738
 41 Pd    0.01849    0.06106   -0.04273
 42 Pd    0.01873   -0.02102    0.13046
 43 Pd    0.02305    0.02608    0.09598
 44 Pd   -0.02154   -0.03813    0.06480
 45 Pd    0.01634    0.04864   -0.01490
 46 Pd   -0.02083    0.02857    0.00372
 47 Pd   -0.04228    0.00969   -0.05623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305242   -0.028328   10.024976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115229    2.201108   10.021558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582969    4.036454   10.834491    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786360    1.860177   10.801038    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247603    3.714105   11.507500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445335    1.517096   11.516450    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957117    3.333892   12.470645    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168272    1.133547   12.429245    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694154    2.929375   13.279535    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932062    0.732860   13.276348    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373316    2.601808   14.084124    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.549301    0.358719   14.100609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096092    2.224189   14.964471    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266529   -0.027940   14.978059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785573    1.880030   15.738408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.552554    4.065133   15.748699    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478996    1.466358   16.588498    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312939    3.661252   16.565038    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194172    1.106496   17.513962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992712    3.309952   17.458072    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887153    0.772713   18.322602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677161    2.970576   18.203782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573096    0.353042   18.962803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367916    2.622439   18.955489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.917812    4.388330   10.057378    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695767    6.517682   10.029495    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165587    8.432078   10.769554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384016    6.207394   10.780217    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826217    8.068314   11.453547    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062124    5.857558   11.511885    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.510489    7.696218   12.437363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752628    5.501070   12.468781    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.330901    7.276313   13.246993    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476306    5.119105   13.279477    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.014571    6.929374   14.104645    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199346    4.770859   14.127885    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653590    6.564354   14.939651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881180    4.407467   14.946463    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363712    6.187498   15.758849    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.206233    8.432225   15.769141    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106169    5.828108   16.552213    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911829    8.019822   16.555550    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780978    5.478152   17.463319    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577224    7.639844   17.504770    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476012    5.119201   18.185337    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265725    7.304869   18.198250    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164395    4.785968   18.918209    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960852    6.947789   18.908844    ( 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 14:45:49  -138.926299  -1.94
iter:   2 14:46:53  -139.644488  -2.07  -2.09
iter:   3 14:47:56  -139.268680  -2.48  -2.13
iter:   4 14:48:57  -137.049778  -3.07  -2.08
iter:   5 14:49:59  -136.949117  -3.95  -2.70
iter:   6 14:51:00  -136.944233c -4.08  -2.95
iter:   7 14:52:02  -136.935250c -4.44  -2.97
iter:   8 14:53:03  -136.929136c -4.30  -3.11
iter:   9 14:54:06  -136.928088c -4.73  -3.27
iter:  10 14:55:10  -136.927417c -5.09  -3.38
iter:  11 14:56:14  -136.928284c -5.12  -3.45
iter:  12 14:57:19  -136.926301c -5.49  -3.51
iter:  13 14:58:23  -136.926398c -5.69  -3.73
iter:  14 14:59:28  -136.926014c -6.03  -3.89
iter:  15 15:00:32  -136.926303c -5.88  -3.94
iter:  16 15:01:32  -136.926057c -6.39  -4.05c
iter:  17 15:02:33  -136.926479c -6.52  -4.15c
iter:  18 15:03:34  -136.926099c -6.72  -3.99
iter:  19 15:04:34  -136.926093c -6.71  -4.23c
iter:  20 15:05:35  -136.926015c -6.89  -4.41c
iter:  21 15:06:36  -136.926090c -7.43c -4.48c

Converged after 21 iterations.

Dipole moment: (-152.012102, 3.585986, -0.004683) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -233.412026
Potential:      +31.988727
External:        +0.000000
XC:             +69.271741
Entropy (-ST):   -2.532436
Local:           -3.508314
--------------------------
Free energy:   -138.192308
Extrapolated:  -136.926090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36711    1.45861
  0   358     -0.35303    1.40127
  0   359     -0.34096    1.34943
  0   360     -0.31379    1.22504

  1   357     -0.31879    1.24865
  1   358     -0.30884    1.20141
  1   359     -0.28575    1.08853
  1   360     -0.26484    0.98419


Fermi level: -0.26800

No gap

Forces in eV/Ang:
  0 Pd   -0.01063   -0.00696    0.00624
  1 Pd   -0.01041    0.00037    0.01910
  2 Pd    0.02471   -0.01866    0.02792
  3 Pd   -0.02590   -0.02359    0.04560
  4 Pd    0.02423   -0.05487    0.00424
  5 Pd    0.03115   -0.04297   -0.01134
  6 Au    0.01981    0.01844    0.05007
  7 Au   -0.03083   -0.03960    0.02754
  8 Pd   -0.05813   -0.00402   -0.00390
  9 Pd   -0.01271   -0.02209   -0.03514
 10 Au   -0.01527   -0.01608   -0.10028
 11 Pd    0.00194    0.02333   -0.07097
 12 Pd   -0.00274   -0.06682    0.06228
 13 Au    0.05049   -0.01032    0.06767
 14 Pd    0.01532   -0.10129    0.04663
 15 Pd    0.07334   -0.05632    0.00392
 16 Au    0.02148   -0.02818   -0.00839
 17 Pd   -0.00234   -0.01525   -0.05512
 18 Pd   -0.04142   -0.01921    0.03732
 19 Pd   -0.04862    0.00215    0.04517
 20 Au   -0.00225   -0.02993    0.03489
 21 Pd    0.05705   -0.09045    0.06467
 22 Pd    0.00487    0.04520    0.01429
 23 Pd   -0.04406   -0.00386    0.02440
 24 Pd   -0.01353   -0.01917   -0.01049
 25 Pd    0.04327    0.00881   -0.02945
 26 Pd   -0.03580    0.03136    0.01423
 27 Pd   -0.01790    0.05990    0.03829
 28 Au    0.01595    0.02153   -0.07828
 29 Pd   -0.01804    0.01525   -0.05731
 30 Au    0.02654    0.03373    0.03081
 31 Pd   -0.02839   -0.00891    0.04437
 32 Au   -0.04170    0.05377   -0.03222
 33 Pd    0.03107    0.04602   -0.03965
 34 Pd   -0.04234    0.07238   -0.09790
 35 Pd   -0.04317    0.00047   -0.10523
 36 Pd    0.02728    0.03589    0.06899
 37 Pd    0.00670   -0.03138    0.01895
 38 Pd    0.05782    0.01619    0.00778
 39 Au    0.03952    0.00225    0.01739
 40 Pd   -0.01932    0.00531   -0.10479
 41 Pd    0.00090    0.05334   -0.07428
 42 Pd    0.00405    0.03199    0.02030
 43 Pd   -0.00460    0.05298    0.00372
 44 Pd    0.02657    0.01621    0.00965
 45 Pd    0.02155    0.02133   -0.00487
 46 Pd   -0.01600    0.01325    0.01420
 47 Pd   -0.04212    0.02928    0.03543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306652   -0.033840   10.028471    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119433    2.202224   10.025853    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585461    4.034743   10.839208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780653    1.860487   10.804518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249032    3.710457   11.493751    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446774    1.514743   11.502192    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953934    3.337823   12.481518    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161072    1.130618   12.436496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686926    2.928637   13.279324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930824    0.728183   13.270220    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371948    2.599261   14.069032    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548728    0.360709   14.088874    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095567    2.213960   14.978072    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274033   -0.031560   14.992970    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786445    1.869569   15.749339    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559950    4.058289   15.750798    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483284    1.462129   16.585300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314514    3.655286   16.554749    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191024    1.102682   17.534296    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990226    3.309872   17.475405    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885954    0.772888   18.340431    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682335    2.962267   18.215149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571259    0.357482   18.960516    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359489    2.629861   18.954733    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.921965    4.384594   10.060381    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705472    6.508907   10.027624    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157330    8.437061   10.765641    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381246    6.215169   10.780096    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825420    8.070858   11.422091    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058359    5.859655   11.488143    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.508743    7.705400   12.442867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746294    5.503526   12.477044    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.328262    7.282572   13.240915    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480251    5.126379   13.274312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.011962    6.937150   14.088303    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195427    4.771030   14.114710    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658592    6.568159   14.951948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883264    4.403256   14.953810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370833    6.188443   15.759987    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.213312    8.433814   15.776426    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106997    5.827000   16.534309    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915364    8.025178   16.545141    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783211    5.479731   17.478068    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578530    7.642190   17.520318    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477545    5.119219   18.188045    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267802    7.307420   18.197450    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160516    4.790470   18.912139    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953064    6.950679   18.902326    ( 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 15:08:06  -137.579456  -2.40
iter:   2 15:09:09  -139.766163  -2.42  -2.35
iter:   3 15:10:11  -137.869606  -2.72  -2.09
iter:   4 15:11:14  -136.979121  -3.46  -2.28
iter:   5 15:12:16  -136.960903  -4.12  -3.00
iter:   6 15:13:20  -136.955049c -4.74  -3.10
iter:   7 15:14:25  -136.952433c -4.71  -3.24
iter:   8 15:15:29  -136.951602c -4.80  -3.41
iter:   9 15:16:34  -136.952358c -5.40  -3.56
iter:  10 15:17:38  -136.951205c -5.58  -3.59
iter:  11 15:18:41  -136.951123c -5.47  -3.57
iter:  12 15:19:45  -136.950824c -5.87  -3.89
iter:  13 15:20:50  -136.950802c -6.22  -3.88
iter:  14 15:21:50  -136.950645c -6.29  -4.06c
iter:  15 15:22:51  -136.950613c -6.43  -4.20c
iter:  16 15:23:52  -136.950597c -6.70  -4.31c
iter:  17 15:24:53  -136.950734c -6.95  -4.35c
iter:  18 15:25:54  -136.950546c -7.25  -4.41c
iter:  19 15:26:48  -136.950635c -7.52c -4.53c

Converged after 19 iterations.

Dipole moment: (-151.947471, 4.073956, -0.006271) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -235.606114
Potential:      +33.765340
External:        +0.000000
XC:             +69.642309
Entropy (-ST):   -2.526208
Local:           -3.489066
--------------------------
Free energy:   -138.213739
Extrapolated:  -136.950635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37370    1.45785
  0   358     -0.35758    1.39182
  0   359     -0.34841    1.35233
  0   360     -0.32036    1.22402

  1   357     -0.32390    1.24073
  1   358     -0.31526    1.19964
  1   359     -0.29031    1.07747
  1   360     -0.27161    0.98413


Fermi level: -0.27479

No gap

Forces in eV/Ang:
  0 Pd   -0.02653    0.02395   -0.03010
  1 Pd   -0.03360    0.00226    0.01990
  2 Pd    0.00831   -0.02002    0.01939
  3 Pd    0.00171   -0.00795    0.03164
  4 Pd    0.02271   -0.02395    0.01157
  5 Pd   -0.00073   -0.02712   -0.00202
  6 Au    0.00396   -0.01635    0.00546
  7 Au    0.03371    0.00814   -0.00563
  8 Pd   -0.01483    0.00336    0.02066
  9 Pd   -0.00783    0.00951   -0.00491
 10 Au   -0.03478    0.00107   -0.04665
 11 Pd    0.00979    0.02497   -0.04461
 12 Pd    0.00990   -0.00419    0.01260
 13 Au    0.01458    0.00604    0.02762
 14 Pd    0.02118   -0.03282    0.01132
 15 Pd    0.03356   -0.02295   -0.00921
 16 Au    0.01923   -0.00136   -0.01885
 17 Pd   -0.00276    0.00616   -0.01621
 18 Pd   -0.02822    0.00834    0.02217
 19 Pd   -0.02254    0.00280    0.00478
 20 Au   -0.01974   -0.01698    0.01087
 21 Pd    0.01627   -0.03635    0.01572
 22 Pd    0.00860    0.01815    0.02646
 23 Pd   -0.00120   -0.02195    0.02441
 24 Pd   -0.01886   -0.00857   -0.00639
 25 Pd    0.01162    0.02723   -0.00500
 26 Pd    0.00459    0.01689    0.00160
 27 Pd    0.00150   -0.00011    0.02248
 28 Au    0.03362   -0.01431   -0.02725
 29 Pd   -0.00322    0.01077   -0.01169
 30 Au   -0.03215   -0.03912    0.01650
 31 Pd    0.02172    0.01892    0.00200
 32 Au   -0.01097    0.02071    0.00709
 33 Pd   -0.01620    0.00654    0.00087
 34 Pd   -0.01207    0.02306   -0.05998
 35 Pd   -0.02360    0.00363   -0.07049
 36 Pd   -0.00112   -0.01289    0.01763
 37 Pd    0.00890   -0.01046    0.02574
 38 Pd    0.03203   -0.01156    0.00054
 39 Au    0.02210   -0.01658   -0.01135
 40 Pd    0.00511   -0.00330   -0.03150
 41 Pd   -0.00885    0.00468   -0.01412
 42 Pd   -0.00820    0.00925   -0.02203
 43 Pd   -0.01139    0.03177   -0.00991
 44 Pd    0.01900    0.02923   -0.01067
 45 Pd    0.00821    0.00541    0.01242
 46 Pd   -0.01287    0.00800    0.00266
 47 Pd   -0.01647    0.01896    0.01737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303808   -0.032537   10.025400    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116781    2.203040   10.029254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586900    4.031898   10.842732    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779398    1.860013   10.808890    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252156    3.707166   11.490424    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446641    1.511023   11.497354    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952695    3.336600   12.485316    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163340    1.131138   12.438807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683589    2.928937   13.282038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929243    0.728159   13.268059    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367583    2.598077   14.059922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550279    0.364172   14.080204    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.096375    2.210935   14.982912    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277687   -0.031545   14.999703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789264    1.863595   15.754058    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565496    4.053787   15.750315    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487020    1.461183   16.581209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314559    3.654029   16.549872    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187197    1.102741   17.543474    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987608    3.310000   17.481260    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882962    0.771326   18.347130    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684934    2.956494   18.219865    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571575    0.360404   18.963109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357335    2.629718   18.957414    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.921225    4.382592   10.060628    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709450    6.509165   10.026667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155835    8.440319   10.764167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380880    6.216645   10.782116    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.829276    8.069339   11.409261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057139    5.861464   11.479427    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.503621    7.703263   12.447029    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747411    5.507215   12.479386    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.326258    7.287039   13.240640    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478795    5.129178   13.273436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.010382    6.941424   14.076464    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191955    4.771351   14.102880    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659788    6.567216   14.956934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885006    4.401033   14.959337    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376455    6.187164   15.760069    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217705    8.432176   15.777171    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108375    5.826278   16.525947    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915229    8.026743   16.541262    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782845    5.480752   17.480004    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577602    7.646115   17.524440    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479920    5.122708   18.187537    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269225    7.308770   18.198866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157807    4.792818   18.910294    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949040    6.953623   18.901622    ( 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 15:28:06  -137.024023  -3.06
iter:   2 15:28:59  -137.527111  -3.35  -2.83
iter:   3 15:29:51  -137.017231  -3.61  -2.39
iter:   4 15:30:43  -136.959279  -4.41  -2.82
iter:   5 15:31:35  -136.957824c -5.13  -3.44
iter:   6 15:32:28  -136.957057c -5.26  -3.49
iter:   7 15:33:20  -136.956462c -5.34  -3.62
iter:   8 15:34:17  -136.956751c -5.85  -3.82
iter:   9 15:35:28  -136.956705c -6.00  -3.84
iter:  10 15:36:39  -136.956364c -6.16  -3.89
iter:  11 15:37:51  -136.956756c -6.18  -4.09c
iter:  12 15:39:02  -136.956388c -6.62  -4.12c
iter:  13 15:40:13  -136.956405c -6.88  -4.33c
iter:  14 15:41:28  -136.956371c -6.89  -4.44c
iter:  15 15:42:42  -136.956346c -7.21  -4.58c
iter:  16 15:43:55  -136.956373c -7.39  -4.67c
iter:  17 15:45:06  -136.956402c -7.73c -4.62c

Converged after 17 iterations.

Dipole moment: (-152.490070, 3.961125, -0.009147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.647425
Potential:      +34.633619
External:        +0.000000
XC:             +69.809872
Entropy (-ST):   -2.525470
Local:           -3.489734
--------------------------
Free energy:   -138.219137
Extrapolated:  -136.956402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37640    1.45988
  0   358     -0.35963    1.39127
  0   359     -0.35074    1.35298
  0   360     -0.32296    1.22599

  1   357     -0.32517    1.23645
  1   358     -0.31689    1.19699
  1   359     -0.29082    1.06914
  1   360     -0.27439    0.98712


Fermi level: -0.27697

No gap

Forces in eV/Ang:
  0 Pd   -0.01922    0.01685    0.00436
  1 Pd   -0.02140    0.00331    0.00174
  2 Pd   -0.00453   -0.00221    0.01222
  3 Pd    0.00086   -0.00077    0.01621
  4 Pd   -0.00107    0.00011    0.00775
  5 Pd    0.00577   -0.01669    0.00051
  6 Au    0.02928    0.01863   -0.00501
  7 Au   -0.00225   -0.02157   -0.01024
  8 Pd   -0.01521    0.01316    0.01639
  9 Pd    0.01295    0.00509    0.01188
 10 Au    0.00210    0.00711   -0.01692
 11 Pd   -0.00703   -0.00133   -0.00531
 12 Pd    0.00514    0.01532    0.00923
 13 Au    0.00519   -0.00331   -0.00221
 14 Pd    0.00863   -0.00501    0.00541
 15 Pd    0.00506    0.00018    0.00886
 16 Au   -0.00343    0.00346    0.00998
 17 Pd    0.00457    0.00772   -0.00361
 18 Pd    0.00013    0.00966    0.00977
 19 Pd   -0.00296   -0.00560   -0.00045
 20 Au   -0.01680    0.00240    0.00217
 21 Pd    0.00007   -0.00075   -0.00852
 22 Pd   -0.00064    0.00869    0.00594
 23 Pd    0.00514   -0.00819    0.00771
 24 Pd   -0.00611   -0.00008    0.01175
 25 Pd    0.00935    0.00180   -0.00492
 26 Pd    0.01003    0.00228    0.00290
 27 Pd   -0.00181   -0.00524    0.01880
 28 Au   -0.00259   -0.00733   -0.01006
 29 Pd    0.00572    0.00449    0.00735
 30 Au    0.01846   -0.00656   -0.00241
 31 Pd   -0.00485   -0.02778   -0.01102
 32 Au   -0.01211    0.00336    0.00394
 33 Pd   -0.00954   -0.00482    0.01348
 34 Pd    0.00972   -0.00150   -0.01938
 35 Pd   -0.00467    0.00231   -0.02179
 36 Pd   -0.00844   -0.00896    0.01193
 37 Pd    0.00030   -0.00114    0.00126
 38 Pd    0.00852   -0.00480   -0.00406
 39 Au    0.00262   -0.00824   -0.00315
 40 Pd    0.00608   -0.00719   -0.00376
 41 Pd    0.00287   -0.00262    0.00137
 42 Pd    0.00047   -0.00690   -0.01610
 43 Pd   -0.00763    0.01010   -0.00988
 44 Pd   -0.00274    0.00644   -0.01261
 45 Pd   -0.00292    0.00791    0.00602
 46 Pd   -0.00429    0.00339   -0.00634
 47 Pd   -0.00047    0.00477    0.00161

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.129    26.129   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.649   106.649   1.1% |
Hamiltonian:                                20.183     0.076   0.0% |
 Atomic:                                     6.669     5.676   0.1% |
  XC Correction:                             0.992     0.992   0.0% |
 Calculate atomic Hamiltonians:              8.902     8.902   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.447     4.447   0.0% |
LCAO initialization:                        92.574     0.288   0.0% |
 LCAO eigensolver:                           5.984     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.273     0.273   0.0% |
  Orbital Layouts:                           0.341     0.341   0.0% |
  Potential matrix:                          5.270     5.270   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              85.233    85.233   0.9% |
 Set positions (LCAO WFS):                   1.069     0.230   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.564     0.564   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                9252.612   532.664   5.6% |-|
 Davidson:                                7545.611  1348.932  14.1% |-----|
  Apply H:                                 786.640   772.680   8.1% |--|
   HMM T:                                   13.960    13.960   0.1% |
  Subspace diag:                          1327.586     0.036   0.0% |
   calc_h_matrix:                         1003.615   216.494   2.3% ||
    Apply H:                               787.121   771.982   8.1% |--|
     HMM T:                                 15.138    15.138   0.2% |
   diagonalize:                             25.968    25.968   0.3% |
   rotate_psi:                             297.967   297.967   3.1% ||
  calc. matrices:                         2862.580  1304.592  13.7% |----|
   Apply H:                               1557.987  1530.312  16.0% |-----|
    HMM T:                                  27.675    27.675   0.3% |
  diagonalize:                             687.333   687.333   7.2% |--|
  rotate_psi:                              532.540   532.540   5.6% |-|
 Density:                                  755.209     0.007   0.0% |
  Atomic density matrices:                   2.131     2.131   0.0% |
  Mix:                                     285.293   285.293   3.0% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          467.662   467.656   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              394.977     2.026   0.0% |
  Atomic:                                   58.908    36.228   0.4% |
   XC Correction:                           22.680    22.680   0.2% |
  Calculate atomic Hamiltonians:           226.061   226.061   2.4% ||
  Communicate:                               0.570     0.570   0.0% |
  Poisson:                                   1.043     1.043   0.0% |
  XC 3D grid:                              106.369   106.369   1.1% |
 Orthonormalize:                            24.151     0.003   0.0% |
  calc_s_matrix:                             4.151     4.151   0.0% |
  inverse-cholesky:                          0.609     0.609   0.0% |
  projections:                              13.153    13.153   0.1% |
  rotate_psi_s:                              6.236     6.236   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.628    42.628   0.4% |
-------------------------------------------------------------------
Total:                                              9541.464 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 15:45:26 2023
