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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 18:26:03 2023
Arch:   x86_64
Pid:    54280
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: 223.24 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                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Au     Au                   
        Au             Pd             Pd          
                PAu    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 Au     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 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Pd     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 Au     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 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 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 Au     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 Au    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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Pd     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 18:29:17  -175.851722
iter:   2 18:30:13  -171.578193  -1.32  -1.21
iter:   3 18:31:14  -176.921427  -1.54  -1.24
iter:   4 18:32:16  -158.772955  -1.38  -1.23
iter:   5 18:33:18  -149.382175  -0.64  -1.33
iter:   6 18:34:33  -144.738267  -1.56  -1.68
iter:   7 18:35:52  -140.304377  -2.12  -1.80
iter:   8 18:37:11  -138.510450  -2.00  -1.83
iter:   9 18:38:32  -139.567561  -2.49  -1.92
iter:  10 18:39:52  -137.039172  -2.23  -1.90
iter:  11 18:41:10  -136.978615  -2.70  -2.11
iter:  12 18:42:23  -136.907884c -2.83  -2.23
iter:  13 18:43:35  -136.783775c -3.45  -2.26
iter:  14 18:44:57  -136.944762c -3.38  -2.31
iter:  15 18:46:21  -136.675189c -2.90  -2.31
iter:  16 18:47:41  -136.467202  -3.48  -2.40
iter:  17 18:49:02  -136.432777c -3.51  -2.61
iter:  18 18:50:21  -136.415772c -4.06  -2.79
iter:  19 18:51:44  -136.404375c -4.20  -2.77
iter:  20 18:53:02  -136.402082c -4.07  -2.92
iter:  21 18:54:23  -136.390092c -4.65  -2.90
iter:  22 18:55:42  -136.385349c -4.83  -3.11
iter:  23 18:57:01  -136.385399c -4.80  -3.18
iter:  24 18:58:20  -136.384800c -4.90  -3.31
iter:  25 18:59:39  -136.385228c -5.27  -3.39
iter:  26 19:00:57  -136.383636c -5.97  -3.49
iter:  27 19:02:14  -136.384744c -5.40  -3.61
iter:  28 19:03:35  -136.383164c -6.02  -3.58
iter:  29 19:04:53  -136.383356c -6.33  -3.83
iter:  30 19:06:11  -136.382740c -6.01  -3.86
iter:  31 19:07:27  -136.382937c -6.25  -4.16c
iter:  32 19:09:02  -136.382466c -6.68  -4.20c
iter:  33 19:10:44  -136.382626c -7.43c -4.28c

Converged after 33 iterations.

Dipole moment: (-158.408169, -1.372765, 0.007163) |e|*Ang

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

Kinetic:       -212.061843
Potential:      +13.942761
External:        +0.000000
XC:             +66.504493
Entropy (-ST):   -2.567130
Local:           -3.484472
--------------------------
Free energy:   -137.666191
Extrapolated:  -136.382626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35075    1.51648
  0   358     -0.33338    1.44995
  0   359     -0.32196    1.40326
  0   360     -0.30697    1.33869

  1   357     -0.29033    1.26307
  1   358     -0.28047    1.21661
  1   359     -0.26942    1.16336
  1   360     -0.24124    1.02396


Fermi level: -0.23645

No gap

Forces in eV/Ang:
  0 Pd    0.11063   -0.00405    0.28681
  1 Pd    0.01659   -0.12598    0.28530
  2 Pd   -0.03588   -0.01565   -0.05090
  3 Pd   -0.01345    0.02209   -0.16195
  4 Pd   -0.09882   -0.02816   -0.43173
  5 Au    0.05666    0.13001   -0.83752
  6 Au   -0.12642   -0.06630   -0.34139
  7 Pd   -0.18944    0.07920   -0.13562
  8 Pd    0.21049    0.18168    0.19995
  9 Au   -0.08097    0.21831   -0.07469
 10 Pd   -0.00046   -0.00570    0.10583
 11 Au    0.30524    0.06346    0.34686
 12 Pd   -0.01059   -0.19845    0.16720
 13 Pd    0.03167    0.04906    0.09197
 14 Pd   -0.09806    0.20302    0.29281
 15 Pd   -0.21342    0.07724   -0.02480
 16 Pd   -0.02362   -0.11260    0.24971
 17 Au   -0.02800   -0.12895    0.33825
 18 Pd    0.06451   -0.18258    0.29045
 19 Pd    0.19916   -0.04873    0.30745
 20 Pd    0.04885   -0.01806   -0.15958
 21 Pd    0.02745   -0.02582   -0.13875
 22 Pd   -0.04609    0.06593   -0.47264
 23 Pd   -0.11549   -0.02076   -0.32380
 24 Pd    0.09437   -0.06005    0.17277
 25 Pd    0.02354   -0.02237    0.26342
 26 Pd    0.03860    0.10526   -0.20347
 27 Au    0.03515   -0.14387   -0.59277
 28 Pd   -0.07608   -0.02352   -0.70880
 29 Pd   -0.01982    0.06596   -0.72826
 30 Pd   -0.07949    0.04672   -0.08365
 31 Au    0.22862    0.07908   -0.26772
 32 Au   -0.34266    0.14486    0.09524
 33 Pd   -0.16733   -0.22132    0.19783
 34 Au    0.18298   -0.10854    0.31305
 35 Au   -0.15982   -0.21546    0.06478
 36 Pd    0.25564   -0.13884    0.22145
 37 Pd    0.25712   -0.15871    0.36201
 38 Pd   -0.27833    0.21524    0.21951
 39 Pd   -0.17052    0.13266    0.44560
 40 Pd    0.16987    0.09274    0.41445
 41 Pd    0.06497   -0.04134    0.42655
 42 Pd    0.04170   -0.02815    0.25534
 43 Pd    0.03538   -0.01551    0.24323
 44 Pd   -0.07619    0.04128   -0.03457
 45 Pd    0.02681   -0.01279   -0.13362
 46 Pd   -0.02122    0.11006   -0.33440
 47 Pd   -0.05260    0.04725   -0.47261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291949   -0.000405   10.028681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077731    2.186047   10.028530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584519    4.029284   10.814297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791576    1.834413   10.803191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271004    3.661592   11.595600    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491366    1.478764   11.555021    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961023    3.291338   12.424021    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159535    1.107243   12.444598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711563    2.949695   13.297541    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887231    0.754712   13.270077    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383247    2.564516   14.107516    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618631    0.372786   14.131619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075013    2.178800   14.933040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284053    0.004906   14.925517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783114    1.852506   15.764987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566765    4.038573   15.733226    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483338    1.454504   16.580064    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278086    3.651513   16.588918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184930    1.081065   17.403525    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993581    3.293094   17.405224    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900213    0.731075   18.177908    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693259    2.928944   18.179991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583497    0.373034   18.965989    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371744    2.563010   18.980873    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880696    4.391285   10.017277    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668798    6.593698   10.026342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182339    8.438666   10.799040    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.386808    6.215107   10.760109    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863650    8.059347   11.567893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074090    5.869649   11.565947    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556088    7.699930   12.449795    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791713    5.504520   12.431388    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.246620    7.343302   13.287070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468967    5.108039   13.297330    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.991963    6.951522   14.128238    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162497    4.742184   14.103411    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692009    6.582051   14.938465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896970    4.381419   14.952521    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355460    6.251018   15.757657    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161427    8.441405   15.780266    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093059    5.872328   16.596538    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877756    8.057564   16.597748    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773022    5.493797   17.400014    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567575    7.693707   17.398803    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478081    5.134300   18.190410    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283567    7.327538   18.180504    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176357    4.774736   18.979813    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968405    6.967101   18.965992    ( 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 19:12:38  -161.449975  -1.17
iter:   2 19:13:56  -260.034715  -0.61  -1.55
iter:   3 19:15:18  -148.704681  -1.33  -1.20
iter:   4 19:16:43  -139.325208  -1.85  -1.83
iter:   5 19:18:09  -137.751441  -2.47  -2.12
iter:   6 19:19:33  -137.396801  -3.22  -2.24
iter:   7 19:20:52  -137.065325  -2.61  -2.34
iter:   8 19:22:09  -136.870411  -3.70  -2.44
iter:   9 19:23:32  -136.813238c -3.51  -2.62
iter:  10 19:24:56  -136.801148c -3.62  -2.76
iter:  11 19:26:08  -136.801456c -4.28  -2.90
iter:  12 19:27:18  -136.798265c -4.55  -2.91
iter:  13 19:28:42  -136.785133c -4.63  -2.98
iter:  14 19:30:06  -136.785212c -4.44  -3.12
iter:  15 19:31:19  -136.784071c -5.09  -3.32
iter:  16 19:32:53  -136.783243c -5.32  -3.32
iter:  17 19:34:17  -136.782310c -5.12  -3.50
iter:  18 19:35:28  -136.789205c -5.13  -3.54
iter:  19 19:36:52  -136.781654c -5.69  -3.35
iter:  20 19:38:06  -136.781931c -6.05  -3.84
iter:  21 19:39:21  -136.781516c -6.16  -3.91
iter:  22 19:40:34  -136.781894c -6.21  -4.01c
iter:  23 19:41:30  -136.781712c -6.56  -4.06c
iter:  24 19:42:25  -136.781843c -6.75  -4.21c
iter:  25 19:43:38  -136.781546c -6.84  -4.17c
iter:  26 19:44:49  -136.781724c -7.24  -4.27c
iter:  27 19:45:48  -136.781664c -7.02  -4.42c
iter:  28 19:46:52  -136.781754c -7.12  -4.60c
iter:  29 19:47:56  -136.781684c -7.67c -4.73c

Converged after 29 iterations.

Dipole moment: (-154.138019, -1.528631, 0.023686) |e|*Ang

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

Kinetic:       -222.580723
Potential:      +23.051118
External:        +0.000000
XC:             +67.517607
Entropy (-ST):   -2.568408
Local:           -3.485482
--------------------------
Free energy:   -138.065888
Extrapolated:  -136.781684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36028    1.51987
  0   358     -0.33409    1.41798
  0   359     -0.32866    1.39531
  0   360     -0.31331    1.32867

  1   357     -0.29500    1.24470
  1   358     -0.28542    1.19919
  1   359     -0.27209    1.13439
  1   360     -0.24328    0.99116


Fermi level: -0.24505

No gap

Forces in eV/Ang:
  0 Pd    0.11832   -0.07097    0.07814
  1 Pd   -0.00020   -0.10685    0.01709
  2 Pd    0.01064   -0.01840   -0.08844
  3 Pd    0.06063    0.00080   -0.09059
  4 Pd   -0.09382    0.08929   -0.24236
  5 Au   -0.14993    0.03452   -0.36554
  6 Au   -0.03055    0.19885    0.13310
  7 Pd   -0.14886    0.06066    0.06061
  8 Pd    0.04316   -0.08804    0.01946
  9 Au    0.16715   -0.10082    0.06648
 10 Pd    0.00142   -0.05448    0.01087
 11 Au   -0.05260    0.00279   -0.07679
 12 Pd   -0.01777   -0.00888    0.08889
 13 Pd    0.00983    0.07911    0.10240
 14 Pd   -0.01264   -0.04313    0.01799
 15 Pd    0.06006   -0.02046    0.10427
 16 Pd    0.05131   -0.02613    0.01896
 17 Au    0.04565   -0.02564   -0.05341
 18 Pd    0.00972   -0.06847    0.27026
 19 Pd    0.03507   -0.02816    0.25843
 20 Pd   -0.01095    0.04129    0.03821
 21 Pd    0.02004    0.05445    0.00238
 22 Pd   -0.02331    0.05428   -0.14122
 23 Pd   -0.09734   -0.02323   -0.06577
 24 Pd    0.08168   -0.04903   -0.02340
 25 Pd    0.05060    0.00715    0.01229
 26 Pd    0.01251   -0.01564   -0.06360
 27 Au    0.07322   -0.08532   -0.24384
 28 Pd   -0.10053    0.08239   -0.24212
 29 Pd   -0.06440    0.11300   -0.24646
 30 Pd   -0.08892    0.06384    0.01341
 31 Au   -0.15409    0.04943    0.15244
 32 Au    0.05720   -0.09448   -0.03890
 33 Pd    0.08335   -0.00769   -0.00923
 34 Au   -0.02057   -0.00860   -0.03892
 35 Au    0.06023    0.05920    0.00548
 36 Pd    0.03115    0.00318    0.08211
 37 Pd   -0.06744   -0.03803    0.00363
 38 Pd    0.01205   -0.00977    0.08644
 39 Pd    0.02727    0.00430    0.02376
 40 Pd    0.01956   -0.08146   -0.05296
 41 Pd    0.07837   -0.03270   -0.01383
 42 Pd    0.08186   -0.02458    0.24847
 43 Pd    0.03061   -0.01102    0.23687
 44 Pd   -0.08571    0.03695    0.02723
 45 Pd   -0.05437   -0.01379    0.05713
 46 Pd   -0.03032    0.07596   -0.08940
 47 Pd   -0.02977    0.04633   -0.10186

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308967   -0.009232   10.044658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078074    2.170102   10.036959    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585033    4.026673   10.802281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798741    1.835001   10.788449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257265    3.671959   11.556195    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474165    1.485896   11.491456    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954459    3.314348   12.432838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137010    1.116466   12.449054    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721541    2.942885   13.304369    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906013    0.747140   13.276606    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383411    2.557683   14.111201    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618923    0.374536   14.129855    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072591    2.173307   14.947689    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285966    0.015732   14.940161    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779384    1.851697   15.773693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569427    4.037767   15.745512    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489131    1.448791   16.587933    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283084    3.645499   16.589841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187556    1.068588   17.443234    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002314    3.288547   17.443853    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899948    0.735758   18.179074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696335    2.935075   18.177209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579606    0.381177   18.938128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357202    2.559690   18.965599    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892843    4.383917   10.018227    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675548    6.594083   10.033695    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184735    8.439073   10.786700    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396600    6.201415   10.716952    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849589    8.068967   11.522375    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065724    5.885021   11.519464    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543379    7.708825   12.449592    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.777812    5.512358   12.444219    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.246066    7.334882   13.284393    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475517    5.102186   13.300579    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.993487    6.948057   14.130386    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166369    4.744696   14.105522    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.701511    6.579365   14.953482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894367    4.373219   14.960993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350773    6.254586   15.773164    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161005    8.444875   15.793069    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099233    5.864355   16.599206    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888843    8.052622   16.605502    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784023    5.490147   17.436262    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572127    7.692006   17.433354    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465840    5.139763   18.192995    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277468    7.325557   18.184575    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172154    4.786527   18.961395    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963574    6.973851   18.942976    ( 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 19:49:28  -146.286035  -1.69
iter:   2 19:50:52  -199.091652  -1.07  -1.77
iter:   3 19:52:15  -142.477755  -1.71  -1.38
iter:   4 19:53:44  -137.670886  -2.22  -2.01
iter:   5 19:55:08  -137.129784  -2.96  -2.39
iter:   6 19:56:31  -137.131992  -3.57  -2.56
iter:   7 19:57:55  -136.949805c -3.35  -2.58
iter:   8 19:59:17  -136.927729c -4.37  -2.78
iter:   9 20:00:41  -136.912198c -3.97  -2.89
iter:  10 20:02:13  -136.910351c -4.46  -3.10
iter:  11 20:04:07  -136.908139c -4.86  -3.18
iter:  12 20:05:40  -136.912449c -4.86  -3.25
iter:  13 20:07:02  -136.910337c -5.07  -3.18
iter:  14 20:08:25  -136.904804c -5.04  -3.30
iter:  15 20:09:48  -136.904460c -5.60  -3.47
iter:  16 20:11:10  -136.904138c -5.57  -3.56
iter:  17 20:12:38  -136.903648c -6.00  -3.73
iter:  18 20:14:01  -136.903853c -5.85  -3.84
iter:  19 20:15:23  -136.903800c -6.37  -4.03c
iter:  20 20:16:46  -136.903897c -6.63  -4.12c
iter:  21 20:18:09  -136.903699c -6.67  -4.19c
iter:  22 20:19:31  -136.903880c -6.82  -4.12c
iter:  23 20:20:54  -136.903795c -7.00  -4.27c
iter:  24 20:22:16  -136.903753c -7.22  -4.37c
iter:  25 20:23:36  -136.903801c -7.24  -4.46c
iter:  26 20:24:52  -136.903796c -7.57c -4.68c

Converged after 26 iterations.

Dipole moment: (-155.328524, -1.671952, 0.031084) |e|*Ang

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

Kinetic:       -228.373617
Potential:      +27.785159
External:        +0.000000
XC:             +68.455556
Entropy (-ST):   -2.557341
Local:           -3.492224
--------------------------
Free energy:   -138.182467
Extrapolated:  -136.903796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36952    1.51626
  0   358     -0.34346    1.41441
  0   359     -0.33671    1.38607
  0   360     -0.31944    1.31026

  1   357     -0.30536    1.24532
  1   358     -0.29110    1.17722
  1   359     -0.28030    1.12445
  1   360     -0.24669    0.95709


Fermi level: -0.25528

No gap

Forces in eV/Ang:
  0 Pd    0.08400   -0.08118    0.00441
  1 Pd    0.03334   -0.03560    0.04242
  2 Pd   -0.05831    0.08340   -0.02661
  3 Pd   -0.08911    0.04323   -0.01268
  4 Pd   -0.00359    0.01708   -0.08900
  5 Au   -0.03503   -0.02661   -0.14913
  6 Au   -0.02384   -0.03291    0.06125
  7 Pd    0.01187    0.05230    0.10108
  8 Pd   -0.00412   -0.02220   -0.04783
  9 Au   -0.05284    0.00238   -0.04630
 10 Pd   -0.00082    0.00248   -0.07125
 11 Au   -0.00406   -0.04145   -0.10415
 12 Pd    0.02584    0.00383    0.05081
 13 Pd    0.01410   -0.02314    0.07538
 14 Pd    0.02691   -0.05016   -0.00339
 15 Pd    0.04831   -0.02871    0.03285
 16 Pd    0.04343   -0.01303   -0.11822
 17 Au    0.05297   -0.02334   -0.07583
 18 Pd    0.00385    0.00412    0.17514
 19 Pd   -0.01224   -0.00550    0.14393
 20 Pd   -0.00964    0.02022    0.07465
 21 Pd   -0.00526    0.03146    0.04798
 22 Pd   -0.03603    0.03939    0.04795
 23 Pd   -0.04804    0.02415    0.03705
 24 Pd    0.05342   -0.03214   -0.00989
 25 Pd    0.03335   -0.01950    0.01318
 26 Pd   -0.02033    0.01253    0.02480
 27 Au   -0.00018    0.00158   -0.10146
 28 Pd   -0.02777    0.02013   -0.11461
 29 Pd   -0.00799    0.04398   -0.11685
 30 Pd   -0.02139    0.00890    0.03397
 31 Au   -0.03019    0.02895    0.07355
 32 Au    0.00428   -0.00108   -0.07770
 33 Pd    0.02783    0.03847   -0.06872
 34 Au   -0.02008    0.02433   -0.05333
 35 Au   -0.00824    0.03481   -0.05031
 36 Pd   -0.02268    0.02748    0.06119
 37 Pd   -0.02043   -0.00506    0.07818
 38 Pd    0.07066   -0.01712    0.00479
 39 Pd    0.03988   -0.05170   -0.04019
 40 Pd    0.02847   -0.05783   -0.13392
 41 Pd    0.04336   -0.05049   -0.16865
 42 Pd    0.00700   -0.00916    0.11854
 43 Pd    0.01404   -0.00339    0.14370
 44 Pd    0.00297   -0.00587    0.06630
 45 Pd   -0.01732   -0.01029    0.08587
 46 Pd   -0.05628    0.03863    0.01360
 47 Pd   -0.03347    0.04492    0.03217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328728   -0.024429   10.054300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083309    2.157697   10.049491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576199    4.037873   10.793466    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787999    1.841845   10.779450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250685    3.677877   11.524016    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463473    1.486003   11.437121    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947147    3.316980   12.441155    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128533    1.128395   12.464032    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726905    2.939233   13.302029    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904021    0.747262   13.271260    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383345    2.555535   14.103205    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621902    0.369765   14.117793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075418    2.169645   14.962344    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289094    0.016753   14.957587    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780905    1.846311   15.779646    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575086    4.034118   15.754483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497351    1.443539   16.576141    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292378    3.638429   16.582826    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189801    1.062646   17.486632    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005903    3.285550   17.482450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898985    0.740217   18.188698    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696972    2.941623   18.181717    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572368    0.390662   18.929843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343581    2.561829   18.961910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906159    4.375847   10.019074    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683159    6.591088   10.041276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183031    8.442268   10.783623    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400483    6.195103   10.679756    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839582    8.075119   11.481071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061319    5.897775   11.477262    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534761    7.713859   12.453583    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.770975    5.520341   12.456630    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.242599    7.333354   13.273046    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480069    5.103249   13.293850    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.993151    6.949172   14.126845    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164721    4.748282   14.099588    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.704477    6.580879   14.970420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893345    4.367726   14.979694    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356358    6.255787   15.781928    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164801    8.439994   15.796796    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107582    5.854014   16.585107    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899958    8.042925   16.588235    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789473    5.487167   17.469663    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576234    7.690720   17.469724    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461025    5.141325   18.203318    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273030    7.323182   18.197191    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162096    4.797708   18.952996    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956302    6.983441   18.934097    ( 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 20:26:42  -139.484135  -1.91
iter:   2 20:27:54  -146.872218  -1.80  -2.04
iter:   3 20:29:10  -139.224915  -2.21  -1.82
iter:   4 20:30:24  -137.081524  -2.95  -2.14
iter:   5 20:31:38  -137.009595  -3.36  -2.75
iter:   6 20:32:53  -136.979296c -3.84  -2.81
iter:   7 20:34:05  -136.973444c -4.42  -3.05
iter:   8 20:35:18  -136.969924c -4.37  -3.12
iter:   9 20:36:29  -136.969384c -4.75  -3.24
iter:  10 20:37:39  -136.969250c -5.15  -3.28
iter:  11 20:38:53  -136.966895c -5.30  -3.30
iter:  12 20:40:06  -136.965064c -4.85  -3.45
iter:  13 20:41:20  -136.964768c -5.60  -3.61
iter:  14 20:42:34  -136.964741c -5.86  -3.77
iter:  15 20:43:48  -136.964363c -5.98  -3.92
iter:  16 20:44:58  -136.964631c -5.92  -3.85
iter:  17 20:46:12  -136.964581c -6.45  -4.10c
iter:  18 20:47:27  -136.964488c -6.79  -4.18c
iter:  19 20:48:42  -136.964681c -6.69  -4.24c
iter:  20 20:49:55  -136.964666c -6.84  -4.39c
iter:  21 20:51:08  -136.964623c -7.24  -4.55c
iter:  22 20:52:22  -136.964763c -7.46c -4.58c

Converged after 22 iterations.

Dipole moment: (-154.335800, -0.859880, 0.033447) |e|*Ang

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

Kinetic:       -233.358121
Potential:      +31.826275
External:        +0.000000
XC:             +69.338569
Entropy (-ST):   -2.543073
Local:           -3.499950
--------------------------
Free energy:   -138.236300
Extrapolated:  -136.964763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38044    1.51433
  0   358     -0.35388    1.41014
  0   359     -0.34658    1.37934
  0   360     -0.32583    1.28720

  1   357     -0.31904    1.25575
  1   358     -0.29879    1.15896
  1   359     -0.28976    1.11467
  1   360     -0.25248    0.92892


Fermi level: -0.26672

No gap

Forces in eV/Ang:
  0 Pd    0.02559   -0.02710   -0.01351
  1 Pd    0.00293    0.01407    0.00767
  2 Pd   -0.03147    0.03897    0.01823
  3 Pd   -0.05927    0.02898    0.01920
  4 Pd    0.02061   -0.02108   -0.00744
  5 Au    0.02653   -0.02175   -0.02987
  6 Au    0.00406    0.02980    0.03801
  7 Pd   -0.00980   -0.00472    0.05354
  8 Pd   -0.02930    0.00625   -0.05300
  9 Au   -0.03638   -0.00119   -0.02245
 10 Pd   -0.00693    0.02576   -0.08732
 11 Au   -0.02088    0.00451   -0.13394
 12 Pd    0.03341    0.00697    0.06630
 13 Pd    0.02906   -0.05530    0.05541
 14 Pd    0.03991   -0.04841   -0.00789
 15 Pd    0.03501   -0.00072   -0.01310
 16 Pd    0.01288   -0.00634   -0.05648
 17 Au    0.01799   -0.01875   -0.00629
 18 Pd    0.00171    0.02913    0.06953
 19 Pd   -0.03295    0.00596    0.05829
 20 Pd    0.01484   -0.02210    0.03214
 21 Pd   -0.00297   -0.01371    0.03806
 22 Pd   -0.04372    0.02076    0.03814
 23 Pd   -0.01637    0.04190    0.03094
 24 Pd   -0.00754    0.01128    0.01918
 25 Pd   -0.00686   -0.00362   -0.00573
 26 Pd   -0.01852    0.00041    0.03342
 27 Au    0.00353    0.00923   -0.00749
 28 Pd    0.01460   -0.00316   -0.01821
 29 Pd    0.04876   -0.04064   -0.01003
 30 Pd    0.02912    0.00106    0.01544
 31 Au   -0.03485   -0.01666    0.03724
 32 Au   -0.01232    0.01653   -0.06016
 33 Pd   -0.01922    0.04759   -0.05254
 34 Au   -0.04243    0.02101   -0.12475
 35 Au   -0.00693    0.01123   -0.09958
 36 Pd    0.00585   -0.01931    0.04447
 37 Pd    0.01958   -0.00152    0.04984
 38 Pd    0.04868   -0.02648   -0.01113
 39 Pd    0.02146   -0.03877   -0.00667
 40 Pd    0.01008   -0.01626   -0.02707
 41 Pd    0.01051   -0.00681   -0.04493
 42 Pd   -0.03065    0.01821    0.04143
 43 Pd   -0.00868    0.00439    0.06343
 44 Pd    0.05398   -0.02952    0.03993
 45 Pd    0.02636   -0.00244    0.04516
 46 Pd   -0.04758    0.01346    0.02928
 47 Pd   -0.02695    0.03689    0.01389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340783   -0.033927   10.058219    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085323    2.153593   10.056255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569073    4.046305   10.791774    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777288    1.848154   10.777112    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249581    3.677848   11.506925    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462078    1.484282   11.405814    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944341    3.325044   12.449173    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120962    1.132637   12.476253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726236    2.938738   13.295254    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900522    0.746770   13.267147    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382341    2.557698   14.089099    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620735    0.369511   14.095772    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080704    2.168216   14.978714    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294573    0.010672   14.972921    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786303    1.838285   15.782341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581466    4.033112   15.756759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502289    1.439970   16.566478    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298239    3.632446   16.581131    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191260    1.062870   17.515522    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003989    3.284776   17.508247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900986    0.738867   18.195754    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697238    2.942263   18.187696    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563270    0.397718   18.927640    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334939    2.567997   18.962194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910840    4.373974   10.022787    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685340    6.589693   10.044464    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180313    8.443630   10.785236    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403574    6.192285   10.660194    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836660    8.077671   11.458083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065923    5.897845   11.455011    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534520    7.716831   12.456665    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762768    5.521533   12.466494    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.238649    7.334614   13.261013    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478945    5.108942   13.285390    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.987689    6.951711   14.109016    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163273    4.750592   14.083936    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.708310    6.577686   14.984493    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896360    4.364295   14.994590    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363474    6.253467   15.785663    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168393    8.433882   15.800095    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112823    5.847900   16.578865    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906395    8.038359   16.579244    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788234    5.488367   17.491035    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576887    7.690706   17.494862    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465551    5.138372   18.212303    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274837    7.321837   18.207477    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151672    4.804834   18.951229    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949480    6.992616   18.928875    ( 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 20:54:12  -138.310689  -2.24
iter:   2 20:55:17  -142.939108  -2.11  -2.18
iter:   3 20:56:23  -138.118891  -2.43  -1.94
iter:   4 20:57:30  -137.154280  -3.19  -2.26
iter:   5 20:58:49  -137.000007  -3.85  -2.67
iter:   6 21:00:16  -136.996798c -4.48  -3.07
iter:   7 21:01:31  -136.989641c -4.58  -3.13
iter:   8 21:03:20  -136.987533c -4.67  -3.31
iter:   9 21:05:03  -136.986374c -5.13  -3.48
iter:  10 21:06:17  -136.986572c -5.55  -3.54
iter:  11 21:07:23  -136.986433c -5.47  -3.65
iter:  12 21:08:48  -136.986574c -5.37  -3.53
iter:  13 21:10:11  -136.985555c -6.16  -3.71
iter:  14 21:11:42  -136.985538c -6.30  -3.98
iter:  15 21:13:28  -136.985355c -6.30  -4.09c
iter:  16 21:15:07  -136.985461c -6.40  -4.22c
iter:  17 21:16:49  -136.985267c -6.96  -4.38c
iter:  18 21:18:23  -136.985482c -7.14  -4.43c
iter:  19 21:19:44  -136.985364c -7.25  -4.33c
iter:  20 21:21:18  -136.985395c -7.41c -4.59c

Converged after 20 iterations.

Dipole moment: (-153.819624, -0.069778, 0.033132) |e|*Ang

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

Kinetic:       -236.283143
Potential:      +34.192314
External:        +0.000000
XC:             +69.877044
Entropy (-ST):   -2.535195
Local:           -3.504013
--------------------------
Free energy:   -138.252992
Extrapolated:  -136.985395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38863    1.51419
  0   358     -0.36188    1.40923
  0   359     -0.35413    1.37648
  0   360     -0.33047    1.27069

  1   357     -0.32934    1.26547
  1   358     -0.30492    1.14876
  1   359     -0.29572    1.10351
  1   360     -0.25847    0.91781


Fermi level: -0.27494

No gap

Forces in eV/Ang:
  0 Pd   -0.01645    0.01428   -0.02949
  1 Pd   -0.02012    0.03610    0.00146
  2 Pd    0.00456   -0.00317    0.03115
  3 Pd   -0.00679    0.00435    0.03071
  4 Pd    0.01398   -0.02748    0.01842
  5 Au    0.02168    0.00016    0.01532
  6 Au    0.00314   -0.03650    0.02273
  7 Pd    0.01216   -0.00296    0.01597
  8 Pd   -0.02274    0.01473   -0.02459
  9 Au   -0.04334    0.03477    0.00525
 10 Pd   -0.00681    0.01872   -0.03443
 11 Au    0.01402    0.00174   -0.05797
 12 Pd    0.01994    0.00467    0.02915
 13 Pd   -0.00726   -0.02478    0.02009
 14 Pd    0.03598   -0.01949   -0.01472
 15 Pd    0.02049   -0.00669   -0.02209
 16 Pd   -0.00243   -0.00771   -0.03574
 17 Au    0.00067    0.00071   -0.03293
 18 Pd   -0.00179    0.01928    0.00532
 19 Pd   -0.01359    0.00334    0.00568
 20 Pd    0.00024   -0.00860   -0.00208
 21 Pd   -0.01227   -0.01050   -0.00158
 22 Pd   -0.01872    0.00875    0.02903
 23 Pd    0.00029    0.02057    0.02579
 24 Pd   -0.03553    0.02925   -0.00265
 25 Pd   -0.02303    0.00673   -0.00110
 26 Pd    0.00606   -0.01157    0.01413
 27 Au    0.01566   -0.01421    0.03178
 28 Pd    0.03295   -0.00768    0.01809
 29 Pd    0.02013   -0.03589    0.01651
 30 Pd    0.01488   -0.02704   -0.00409
 31 Au    0.03028    0.01020    0.00703
 32 Au   -0.00995    0.00394   -0.01339
 33 Pd   -0.03052    0.03059   -0.02719
 34 Au   -0.02127    0.00760   -0.04435
 35 Au   -0.02171    0.00178   -0.02261
 36 Pd   -0.01687    0.00146    0.00293
 37 Pd    0.01452    0.01024    0.02547
 38 Pd    0.03639   -0.03592   -0.01649
 39 Pd    0.01486   -0.02430   -0.00330
 40 Pd   -0.00128    0.00286   -0.02597
 41 Pd   -0.00023    0.00435   -0.04727
 42 Pd   -0.01259    0.00744   -0.00044
 43 Pd   -0.00312   -0.00110    0.00836
 44 Pd    0.02449   -0.01251   -0.00387
 45 Pd    0.01288    0.01439    0.00518
 46 Pd   -0.01300   -0.00328    0.04252
 47 Pd   -0.01178    0.01116    0.02500

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340584   -0.033602   10.055263    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083174    2.157184   10.057129    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568742    4.046956   10.795098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775255    1.849474   10.780341    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250956    3.674787   11.506635    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464151    1.484075   11.403287    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944391    3.322490   12.453404    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121095    1.132848   12.479912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723403    2.940123   13.291370    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895457    0.750386   13.267454    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381401    2.560099   14.083096    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621864    0.369730   14.085560    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083729    2.168684   14.984462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294493    0.007046   14.977484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791298    1.834693   15.780827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584977    4.032148   15.754658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502750    1.438611   16.560992    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299169    3.631753   16.576835    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191224    1.065159   17.520292    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002055    3.285049   17.512640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901273    0.737709   18.196577    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695872    2.941181   18.188396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559813    0.399743   18.930694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333712    2.571227   18.965292    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907333    4.377148   10.022865    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682969    6.590352   10.044589    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180663    8.442334   10.787105    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405978    6.190149   10.661258    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840013    8.077282   11.457166    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068866    5.893722   11.454030    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536164    7.714175   12.456654    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.764685    5.522866   12.469111    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.237277    7.334962   13.257703    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475440    5.113430   13.280948    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.984257    6.952986   14.100996    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160785    4.751346   14.079058    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.706815    6.577436   14.986753    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.898216    4.365049   14.999300    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368858    6.248774   15.784269    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170755    8.430163   15.799983    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113282    5.847236   16.574791    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907317    8.038282   16.572424    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786689    5.489410   17.494142    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576616    7.690575   17.499481    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468969    5.136527   18.213100    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276523    7.323328   18.209616    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.148703    4.805473   18.956000    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947157    6.995223   18.931128    ( 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 21:23:37  -137.199081  -3.24
iter:   2 21:25:13  -141.579781  -2.58  -2.54
iter:   3 21:26:38  -137.114104  -3.04  -1.97
iter:   4 21:28:01  -136.998345  -3.88  -2.75
iter:   5 21:29:25  -136.992905c -4.55  -3.31
iter:   6 21:30:49  -136.991745c -5.37  -3.40
iter:   7 21:32:11  -136.990925c -5.37  -3.62
iter:   8 21:33:33  -136.990617c -5.76  -3.85
iter:   9 21:34:55  -136.990641c -6.12  -3.93
iter:  10 21:36:19  -136.990358c -6.27  -4.09c
iter:  11 21:37:42  -136.990550c -6.63  -4.19c
iter:  12 21:39:04  -136.990360c -6.72  -4.23c
iter:  13 21:40:25  -136.990286c -6.89  -4.32c
iter:  14 21:41:46  -136.990387c -7.39  -4.59c
iter:  15 21:43:07  -136.990297c -7.39  -4.49c
iter:  16 21:44:29  -136.990318c -7.59c -4.69c

Converged after 16 iterations.

Dipole moment: (-153.951391, 0.160131, 0.030567) |e|*Ang

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

Kinetic:       -237.061819
Potential:      +34.835113
External:        +0.000000
XC:             +69.990580
Entropy (-ST):   -2.533943
Local:           -3.487221
--------------------------
Free energy:   -138.257290
Extrapolated:  -136.990318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39001    1.51465
  0   358     -0.36349    1.41065
  0   359     -0.35564    1.37754
  0   360     -0.33143    1.26930

  1   357     -0.33146    1.26944
  1   358     -0.30634    1.14955
  1   359     -0.29595    1.09842
  1   360     -0.26040    0.92112


Fermi level: -0.27621

No gap

Forces in eV/Ang:
  0 Pd   -0.00590    0.00324   -0.00801
  1 Pd   -0.01088    0.01598    0.00216
  2 Pd    0.00176   -0.00298    0.00558
  3 Pd    0.00384   -0.00097    0.00977
  4 Pd    0.00218   -0.00993    0.01571
  5 Au    0.01243   -0.00014    0.01276
  6 Au    0.00566   -0.00192    0.00635
  7 Pd   -0.00121   -0.01615   -0.00651
  8 Pd   -0.00387    0.01134    0.00823
  9 Au   -0.01244    0.00340    0.01747
 10 Pd   -0.00421    0.00221   -0.00764
 11 Au    0.00978    0.00428   -0.02587
 12 Pd    0.00005   -0.00478    0.01324
 13 Pd   -0.00100   -0.00551   -0.00264
 14 Pd    0.01319    0.00399   -0.00879
 15 Pd   -0.00153   -0.00157   -0.01580
 16 Pd   -0.00052   -0.00359    0.00966
 17 Au   -0.00071   -0.00407    0.01091
 18 Pd   -0.00482    0.00518   -0.01018
 19 Pd   -0.00046    0.00301   -0.00578
 20 Pd   -0.00313    0.00294   -0.01382
 21 Pd   -0.00476   -0.00068   -0.01532
 22 Pd   -0.00322    0.00161   -0.00693
 23 Pd    0.00070    0.00530   -0.00664
 24 Pd   -0.01898    0.01279    0.00630
 25 Pd   -0.00009    0.00009   -0.00437
 26 Pd    0.00409   -0.00131   -0.00413
 27 Au   -0.00162   -0.00184    0.01218
 28 Pd    0.00660    0.00419    0.01699
 29 Pd    0.00468   -0.01574    0.01348
 30 Pd    0.02170   -0.00528   -0.02053
 31 Au    0.00462   -0.00788   -0.00921
 32 Au   -0.00943    0.00841    0.00890
 33 Pd   -0.00687    0.00273    0.00387
 34 Au   -0.00417    0.00477   -0.01416
 35 Au   -0.00562   -0.00938   -0.00934
 36 Pd   -0.00086    0.00374    0.00164
 37 Pd    0.00560    0.00506    0.00564
 38 Pd   -0.00385   -0.00513   -0.00919
 39 Pd   -0.00308   -0.00180   -0.00167
 40 Pd    0.00237    0.00454    0.01572
 41 Pd   -0.00038    0.00153    0.00061
 42 Pd    0.00212    0.00141   -0.00479
 43 Pd    0.00166   -0.00480   -0.00716
 44 Pd   -0.00091    0.00087   -0.01660
 45 Pd   -0.00226    0.00707   -0.00887
 46 Pd    0.00202   -0.00406    0.00504
 47 Pd   -0.00054   -0.00015   -0.00390

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.612    32.611   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    149.022   149.022   1.2% |
Hamiltonian:                                23.194     0.111   0.0% |
 Atomic:                                     7.016     5.918   0.0% |
  XC Correction:                             1.098     1.098   0.0% |
 Calculate atomic Hamiltonians:             10.392    10.392   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.605     5.605   0.0% |
LCAO initialization:                       119.788     0.418   0.0% |
 LCAO eigensolver:                          10.391     0.003   0.0% |
  Calculate projections:                     0.108     0.108   0.0% |
  DenseAtomicCorrection:                     0.116     0.116   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           1.225     1.225   0.0% |
  Potential matrix:                          8.864     8.864   0.1% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             107.190   107.190   0.9% |
 Set positions (LCAO WFS):                   1.788     0.438   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.947     0.947   0.0% |
  ST tci:                                    0.321     0.321   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.650     0.650   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                               11551.968   365.081   3.1% ||
 Davidson:                                9747.177  1731.317  14.5% |-----|
  Apply H:                                1036.602  1020.205   8.6% |--|
   HMM T:                                   16.397    16.397   0.1% |
  Subspace diag:                          1765.705     0.041   0.0% |
   calc_h_matrix:                         1342.693   291.345   2.4% ||
    Apply H:                              1051.348  1034.391   8.7% |--|
     HMM T:                                 16.958    16.958   0.1% |
   diagonalize:                             45.724    45.724   0.4% |
   rotate_psi:                             377.247   377.247   3.2% ||
  calc. matrices:                         3708.430  1637.681  13.7% |----|
   Apply H:                               2070.750  2037.893  17.1% |------|
    HMM T:                                  32.856    32.856   0.3% |
  diagonalize:                             862.856   862.856   7.2% |--|
  rotate_psi:                              642.266   642.266   5.4% |-|
 Density:                                  906.210     0.008   0.0% |
  Atomic density matrices:                   3.061     3.061   0.0% |
  Mix:                                     332.144   332.144   2.8% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          570.865   570.858   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              505.784     2.514   0.0% |
  Atomic:                                   90.503    58.889   0.5% |
   XC Correction:                           31.614    31.614   0.3% |
  Calculate atomic Hamiltonians:           277.470   277.470   2.3% ||
  Communicate:                               0.365     0.365   0.0% |
  Poisson:                                   1.345     1.345   0.0% |
  XC 3D grid:                              133.587   133.587   1.1% |
 Orthonormalize:                            27.716     0.003   0.0% |
  calc_s_matrix:                             4.978     4.978   0.0% |
  inverse-cholesky:                          0.520     0.520   0.0% |
  projections:                              15.351    15.351   0.1% |
  rotate_psi_s:                              6.864     6.864   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.287    50.287   0.4% |
-------------------------------------------------------------------
Total:                                             11927.557 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 21:44:51 2023
