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

User:   lacmarco@node249.cluster
Date:   Fri Mar 24 13:05:32 2023
Arch:   x86_64
Pid:    60729
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: 224.55 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             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    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 Au    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 13:09:11  -177.628657
iter:   2 13:10:29  -167.295380  -1.30  -1.21
iter:   3 13:11:46  -178.051304  -1.45  -1.26
iter:   4 13:13:03  -162.220731  -1.34  -1.23
iter:   5 13:14:20  -150.655656  -0.64  -1.32
iter:   6 13:15:36  -143.936422  -1.64  -1.69
iter:   7 13:16:54  -139.804078  -2.04  -1.80
iter:   8 13:18:11  -138.463670  -2.24  -1.85
iter:   9 13:19:28  -139.510180  -2.01  -1.94
iter:  10 13:20:45  -138.063708  -2.69  -1.99
iter:  11 13:22:02  -137.648857  -2.94  -2.07
iter:  12 13:23:19  -137.532712  -3.23  -2.18
iter:  13 13:24:36  -137.322959c -3.02  -2.23
iter:  14 13:25:53  -137.248727c -3.22  -2.35
iter:  15 13:27:10  -137.523394c -3.28  -2.48
iter:  16 13:28:27  -137.296621c -3.61  -2.39
iter:  17 13:29:44  -137.178967c -3.69  -2.52
iter:  18 13:31:00  -137.175620c -3.76  -2.72
iter:  19 13:32:17  -137.144028c -4.18  -2.85
iter:  20 13:33:35  -137.139654c -4.37  -3.02
iter:  21 13:34:51  -137.138385c -4.29  -3.13
iter:  22 13:36:09  -137.157083c -4.52  -3.18
iter:  23 13:37:25  -137.134728c -4.88  -3.04
iter:  24 13:38:42  -137.134621c -5.73  -3.49
iter:  25 13:39:59  -137.134305c -5.77  -3.53
iter:  26 13:41:15  -137.134706c -5.83  -3.59
iter:  27 13:42:32  -137.134320c -6.10  -3.64
iter:  28 13:43:50  -137.134505c -5.89  -3.75
iter:  29 13:45:07  -137.134055c -6.07  -3.98
iter:  30 13:46:23  -137.134156c -6.79  -3.96
iter:  31 13:47:40  -137.133972c -6.65  -4.18c
iter:  32 13:48:57  -137.133871c -6.62  -4.34c
iter:  33 13:50:15  -137.133861c -7.08  -4.51c
iter:  34 13:51:31  -137.133883c -7.63c -4.61c

Converged after 34 iterations.

Dipole moment: (-157.017107, -0.008248, -0.051527) |e|*Ang

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

Kinetic:       -224.074485
Potential:      +22.990438
External:        +0.000000
XC:             +68.716887
Entropy (-ST):   -2.633166
Local:           -3.450140
--------------------------
Free energy:   -138.450466
Extrapolated:  -137.133883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37674    1.51216
  0   358     -0.35973    1.44671
  0   359     -0.33763    1.35409
  0   360     -0.31268    1.24053

  1   357     -0.31019    1.22877
  1   358     -0.28329    1.09807
  1   359     -0.27344    1.04912
  1   360     -0.26619    1.01291


Fermi level: -0.26361

No gap

Forces in eV/Ang:
  0 Pd    0.09398   -0.04460    0.49976
  1 Pd   -0.05984   -0.09837    0.43799
  2 Pd    0.00760    0.07562   -0.02034
  3 Au    0.09012   -0.06955   -0.36218
  4 Pd   -0.03227   -0.19320   -0.33268
  5 Pd    0.10668   -0.02531   -0.20799
  6 Pd   -0.13887    0.00561    0.05955
  7 Pd   -0.08885    0.02908   -0.04295
  8 Pd   -0.01594   -0.11922   -0.16032
  9 Pd   -0.07186   -0.16816    0.04685
 10 Pd    0.24245   -0.16882   -0.19220
 11 Pd    0.00178   -0.03815   -0.25033
 12 Pd   -0.09015    0.10754   -0.33795
 13 Pd    0.23504    0.08091   -0.53546
 14 Au   -0.38871   -0.11707   -0.06853
 15 Au    0.02317    0.10541    0.20224
 16 Au   -0.03384   -0.15285   -0.08590
 17 Pd    0.38996    0.30132   -0.05171
 18 Au    0.54039   -0.02119    0.60455
 19 Pd    0.04355    0.17452    0.31257
 20 Pd    0.09866   -0.09667    0.05974
 21 Pd   -0.26062    0.09599    0.20881
 22 Pd   -0.27839   -0.04689   -0.12058
 23 Au   -0.05088    0.26152    0.38088
 24 Pd    0.10897   -0.02418    0.33559
 25 Pd    0.09004   -0.03796    0.46101
 26 Pd   -0.17963    0.04995    0.04807
 27 Pd   -0.11436    0.12328   -0.04633
 28 Pd    0.09961    0.03044   -0.22014
 29 Au   -0.00127    0.03127   -0.62983
 30 Pd   -0.04491    0.25730   -0.29412
 31 Pd   -0.11851    0.03989   -0.24267
 32 Pd    0.06165    0.20699    0.12942
 33 Au    0.23352   -0.06115   -0.35911
 34 Pd   -0.09493    0.06992    0.18816
 35 Pd    0.11753   -0.10461    0.28834
 36 Au   -0.32412    0.21831   -0.21628
 37 Pd   -0.36657    0.03686   -0.15182
 38 Pd    0.40087    0.09756    0.06123
 39 Pd   -0.00513   -0.17743   -0.13177
 40 Pd    0.03842   -0.04982    0.06375
 41 Pd   -0.28054   -0.25853    0.18071
 42 Pd   -0.22681   -0.10719    0.48130
 43 Au    0.05232   -0.35705    0.88425
 44 Pd    0.06768    0.09365    0.07976
 45 Pd    0.24361   -0.19201   -0.02653
 46 Pd    0.00380    0.16731   -0.42989
 47 Pd   -0.11977    0.06676   -0.50897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290284   -0.004460   10.049976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070088    2.188808   10.043799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588867    4.038411   10.817353    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801932    1.825249   10.783169    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277659    3.645088   11.605506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496368    1.463232   11.617974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959778    3.298529   12.464115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169594    1.102231   12.453865    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688920    2.919604   13.261515    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888141    0.716065   13.282231    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407538    2.548204   14.077713    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588284    0.362626   14.071900    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067057    2.209400   14.882525    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304390    0.008091   14.862774    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.754049    1.820497   15.728854    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590423    4.041390   15.755930    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482315    1.450478   16.546503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319882    3.694540   16.549922    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.232518    1.097204   17.434934    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978020    3.315419   17.405737    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905193    0.723214   18.199840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664451    2.941125   18.214747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560268    0.361752   19.001195    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378204    2.591238   19.051341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882155    4.394872   10.033559    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675448    6.592139   10.046101    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160516    8.433134   10.824193    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371856    6.241822   10.814753    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881220    8.064743   11.616759    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075945    5.866180   11.575790    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559547    7.720987   12.428748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757001    5.500602   12.433893    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287051    7.349515   13.290488    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509052    5.124056   13.241635    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964172    6.969368   14.115749    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190232    4.753270   14.125767    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.634032    6.617766   14.894692    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.834602    4.400976   14.901138    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.423380    6.239250   15.741829    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177966    8.410396   15.722529    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079914    5.858071   16.561468    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.843204    8.035846   16.573164    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.746170    5.485894   17.422609    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569269    7.659553   17.462905    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492468    5.139537   18.201843    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305247    7.309615   18.191213    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178859    4.780462   18.970264    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961688    6.969052   18.962356    ( 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 13:53:22  -151.204941  -1.22
iter:   2 13:54:38  -208.187370  -0.94  -1.69
iter:   3 13:55:55  -145.391908  -1.58  -1.34
iter:   4 13:57:12  -139.500676  -2.01  -1.89
iter:   5 13:58:29  -138.289585  -2.60  -2.16
iter:   6 13:59:37  -138.183649  -3.10  -2.32
iter:   7 14:00:50  -137.738168  -2.78  -2.32
iter:   8 14:02:00  -137.656861  -3.73  -2.56
iter:   9 14:03:11  -137.608006c -3.63  -2.64
iter:  10 14:04:28  -137.592663c -3.77  -2.78
iter:  11 14:05:45  -137.586574c -4.35  -2.93
iter:  12 14:07:01  -137.595528c -4.76  -3.01
iter:  13 14:08:18  -137.585316c -4.78  -2.92
iter:  14 14:09:35  -137.578741c -4.44  -3.08
iter:  15 14:10:51  -137.578988c -4.79  -3.26
iter:  16 14:12:09  -137.578884c -5.24  -3.39
iter:  17 14:13:26  -137.578131c -5.32  -3.43
iter:  18 14:14:43  -137.579625c -5.30  -3.59
iter:  19 14:15:59  -137.580199c -5.45  -3.45
iter:  20 14:17:16  -137.577901c -5.88  -3.53
iter:  21 14:18:33  -137.577825c -6.13  -3.84
iter:  22 14:19:50  -137.577747c -6.30  -3.88
iter:  23 14:21:06  -137.577604c -6.31  -3.95
iter:  24 14:22:24  -137.577324c -6.42  -4.03c
iter:  25 14:23:40  -137.577602c -6.91  -4.14c
iter:  26 14:24:57  -137.577356c -7.01  -4.11c
iter:  27 14:26:13  -137.577393c -7.21  -4.27c
iter:  28 14:27:30  -137.577409c -7.09  -4.36c
iter:  29 14:28:47  -137.577418c -7.36  -4.40c
iter:  30 14:30:04  -137.577395c -7.44c -4.53c

Converged after 30 iterations.

Dipole moment: (-158.286076, -1.186649, -0.057284) |e|*Ang

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

Kinetic:       -234.087318
Potential:      +31.493130
External:        +0.000000
XC:             +69.752774
Entropy (-ST):   -2.628970
Local:           -3.421496
--------------------------
Free energy:   -138.891880
Extrapolated:  -137.577395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38420    1.50988
  0   358     -0.36485    1.43480
  0   359     -0.34234    1.33927
  0   360     -0.31847    1.22975

  1   357     -0.31747    1.22501
  1   358     -0.29058    1.09416
  1   359     -0.28223    1.05264
  1   360     -0.27082    0.99565


Fermi level: -0.27169

No gap

Forces in eV/Ang:
  0 Pd    0.05789    0.01128    0.18753
  1 Pd   -0.01167   -0.05854    0.25180
  2 Pd    0.02333   -0.04406   -0.06512
  3 Au    0.06306   -0.08656   -0.17927
  4 Pd   -0.00576   -0.02100   -0.22967
  5 Pd   -0.02838    0.07420   -0.20579
  6 Pd   -0.03767    0.00707   -0.00196
  7 Pd    0.02226    0.05177   -0.02085
  8 Pd   -0.00270   -0.03116   -0.02340
  9 Pd    0.00633   -0.03735   -0.12974
 10 Pd   -0.02120    0.02618   -0.02856
 11 Pd   -0.05586    0.06196   -0.07744
 12 Pd   -0.06617   -0.05651   -0.00243
 13 Pd    0.02298   -0.03338    0.09349
 14 Au   -0.07152    0.03922   -0.00280
 15 Au   -0.03735    0.09577   -0.03936
 16 Au    0.19508   -0.13816    0.02682
 17 Pd    0.06325   -0.14083    0.02481
 18 Au    0.01776    0.00645    0.23048
 19 Pd    0.08045    0.03933    0.18120
 20 Pd    0.09516    0.00459    0.07017
 21 Pd   -0.07698    0.01154    0.08413
 22 Pd   -0.16005    0.06261   -0.07984
 23 Au   -0.10077    0.12007    0.02257
 24 Pd    0.08501   -0.09290    0.15651
 25 Pd    0.05788   -0.01944    0.19701
 26 Pd   -0.02293    0.02061    0.05110
 27 Pd    0.02880    0.03887   -0.04600
 28 Pd   -0.06476    0.05178   -0.14021
 29 Au   -0.14420    0.06317   -0.24923
 30 Pd   -0.02508    0.01838    0.01821
 31 Pd   -0.06954    0.02967    0.05730
 32 Pd    0.06918   -0.06599   -0.07508
 33 Au    0.05401    0.02790    0.06598
 34 Pd   -0.12732   -0.02365   -0.11059
 35 Pd   -0.00733    0.08667   -0.13085
 36 Au    0.10380    0.00753    0.06098
 37 Pd    0.01290    0.01779   -0.01407
 38 Pd   -0.07665    0.09089   -0.05589
 39 Pd   -0.07376   -0.00614    0.02524
 40 Pd    0.11969   -0.03367   -0.07512
 41 Pd    0.04173   -0.05964   -0.01732
 42 Pd   -0.03505   -0.08915    0.21575
 43 Au    0.03703   -0.03015    0.29645
 44 Pd    0.02235   -0.05656    0.07889
 45 Pd    0.10796   -0.04895    0.00719
 46 Pd    0.01900    0.09048   -0.16042
 47 Pd   -0.07605    0.01129   -0.15600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299366   -0.003858   10.083027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067498    2.179561   10.083848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591966    4.034231   10.808722    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811599    1.812985   10.753721    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276329    3.638839   11.570217    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494752    1.472167   11.588028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952425    3.299529   12.464972    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170765    1.109332   12.450424    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688282    2.913441   13.255571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887609    0.708208   13.266656    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409354    2.548386   14.070523    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581237    0.369771   14.057436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056996    2.204234   14.875941    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311668    0.005363   14.864680    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.737766    1.823293   15.727226    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586119    4.055486   15.754696    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506414    1.430128   16.548308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335140    3.682286   16.552106    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.244805    1.097627   17.475374    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989025    3.323644   17.434508    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919087    0.722001   18.209843    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649855    2.944370   18.229289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534812    0.368817   18.988836    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364487    2.611313   19.061274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894953    4.382648   10.059629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684457    6.588971   10.079632    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154273    8.436674   10.831563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373383    6.249038   10.808062    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874862    8.071871   11.594899    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.057644    5.874768   11.532503    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555534    7.728095   12.425594    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745986    5.505103   12.436649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296964    7.344995   13.283375    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.520234    5.126457   13.243329    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946271    6.967669   14.105226    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191486    4.762312   14.114536    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.641169    6.622775   14.898405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.829429    4.403915   14.896535    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.421110    6.252582   15.735882    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168521    8.406322   15.723282    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095798    5.852878   16.553131    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.843284    8.023485   16.574325    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.737515    5.472604   17.458894    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574934    7.649100   17.516901    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496557    5.134106   18.213323    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.323455    7.299845   18.191632    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.181337    4.795037   18.941947    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949824    6.971724   18.933132    ( 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 14:31:54  -143.929159  -1.78
iter:   2 14:33:11  -184.328297  -1.21  -1.85
iter:   3 14:34:28  -142.475122  -1.82  -1.45
iter:   4 14:35:45  -138.515446  -2.31  -2.04
iter:   5 14:37:02  -137.896204  -2.99  -2.40
iter:   6 14:38:19  -137.907478  -3.68  -2.62
iter:   7 14:39:37  -137.733281c -3.32  -2.59
iter:   8 14:40:54  -137.716238c -4.41  -2.85
iter:   9 14:42:11  -137.700360c -4.09  -2.93
iter:  10 14:43:28  -137.698220c -4.40  -3.13
iter:  11 14:44:45  -137.697678c -5.02  -3.26
iter:  12 14:46:02  -137.696439c -4.92  -3.30
iter:  13 14:47:20  -137.695681c -5.15  -3.49
iter:  14 14:48:37  -137.694986c -5.73  -3.54
iter:  15 14:49:54  -137.694832c -5.78  -3.67
iter:  16 14:51:11  -137.694743c -5.71  -3.83
iter:  17 14:52:28  -137.695012c -5.91  -3.97
iter:  18 14:53:45  -137.694856c -6.54  -4.03c
iter:  19 14:55:02  -137.694924c -6.68  -4.12c
iter:  20 14:56:19  -137.694790c -6.92  -4.16c
iter:  21 14:57:36  -137.694798c -6.73  -4.22c
iter:  22 14:58:53  -137.694796c -7.10  -4.31c
iter:  23 15:00:11  -137.694773c -7.13  -4.41c
iter:  24 15:01:29  -137.694865c -7.16  -4.52c
iter:  25 15:02:46  -137.694825c -7.68c -4.66c

Converged after 25 iterations.

Dipole moment: (-158.555208, -1.462963, -0.057972) |e|*Ang

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

Kinetic:       -235.695520
Potential:      +32.675450
External:        +0.000000
XC:             +70.083260
Entropy (-ST):   -2.617276
Local:           -3.449377
--------------------------
Free energy:   -139.003463
Extrapolated:  -137.694825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39194    1.50084
  0   358     -0.37447    1.43259
  0   359     -0.35355    1.34388
  0   360     -0.32692    1.22156

  1   357     -0.32896    1.23127
  1   358     -0.29953    1.08814
  1   359     -0.29064    1.04391
  1   360     -0.27812    0.98133


Fermi level: -0.28186

No gap

Forces in eV/Ang:
  0 Pd    0.01270    0.01501   -0.02720
  1 Pd    0.04829   -0.01865    0.00652
  2 Pd    0.03476   -0.01757   -0.00558
  3 Au    0.03945   -0.03447   -0.10637
  4 Pd   -0.06139    0.07531   -0.10287
  5 Pd   -0.03209    0.05037   -0.10640
  6 Pd    0.02575    0.04375    0.04445
  7 Pd   -0.04491    0.00163    0.15629
  8 Pd   -0.01316    0.02308   -0.03813
  9 Pd    0.02034    0.05363   -0.05027
 10 Pd   -0.06851    0.04242   -0.01807
 11 Pd   -0.02639    0.01046    0.00362
 12 Pd   -0.01377   -0.02382    0.08019
 13 Pd   -0.03230   -0.01983    0.10638
 14 Au    0.08653    0.01812    0.02412
 15 Au   -0.00076   -0.08449    0.04025
 16 Au    0.03103    0.00042   -0.01530
 17 Pd   -0.04290   -0.09673   -0.05709
 18 Au   -0.01212    0.00172    0.14335
 19 Pd    0.02778   -0.05764    0.07659
 20 Pd   -0.01012    0.04625    0.01504
 21 Pd    0.04898   -0.01651   -0.01711
 22 Pd   -0.04542    0.07313   -0.00581
 23 Au   -0.08640    0.03361   -0.01048
 24 Pd    0.04777   -0.07395    0.05221
 25 Pd    0.02493   -0.02593    0.03512
 26 Pd    0.04211    0.00946   -0.03935
 27 Pd   -0.00774   -0.04215   -0.04002
 28 Pd   -0.04465   -0.00589   -0.07336
 29 Au   -0.01169   -0.02185   -0.14046
 30 Pd   -0.02974   -0.00245    0.17588
 31 Pd   -0.04511    0.02710    0.14122
 32 Pd   -0.03321   -0.02833   -0.06248
 33 Au   -0.03640   -0.00803   -0.02445
 34 Pd    0.04210   -0.00413   -0.11630
 35 Pd   -0.02262    0.00682   -0.12775
 36 Au    0.00103    0.04787    0.09661
 37 Pd    0.06030   -0.00226    0.01646
 38 Pd   -0.06470   -0.02343    0.03724
 39 Pd   -0.00399    0.06411    0.04217
 40 Pd    0.01298   -0.04865   -0.18651
 41 Pd    0.11810    0.03784   -0.16875
 42 Pd    0.09048   -0.01543    0.08916
 43 Au    0.00824   -0.00784    0.14450
 44 Pd   -0.00835   -0.04278    0.00776
 45 Pd   -0.02343    0.02801   -0.01710
 46 Pd    0.00946    0.01350   -0.00531
 47 Pd   -0.00938   -0.00042    0.05099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305000   -0.002056   10.095225    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072437    2.173049   10.102386    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597680    4.031114   10.804811    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820922    1.803590   10.726386    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267515    3.644917   11.541565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490882    1.481682   11.561837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952064    3.305680   12.471627    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164504    1.112265   12.469416    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686193    2.913312   13.247116    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889483    0.711089   13.255029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403051    2.552584   14.064000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575330    0.373304   14.050738    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050914    2.200225   14.881304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311965    0.002499   14.874750    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.740155    1.825647   15.729246    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584721    4.050179   15.761293    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.518587    1.421796   16.546187    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338145    3.667882   16.544914    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252112    1.097819   17.513472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996880    3.320419   17.457266    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923433    0.726834   18.215813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.648988    2.944150   18.233885    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.517600    0.380492   18.982740    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347917    2.624956   19.066613    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906621    4.368463   10.078438    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691640    6.584133   10.099862    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156102    8.439577   10.829363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371916    6.247060   10.800074    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867631    8.073836   11.575761    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.049731    5.875149   11.493579    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549842    7.732448   12.445112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735207    5.510574   12.454105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296572    7.341469   13.273792    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.521335    5.125712   13.237627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944770    6.967133   14.087881    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189953    4.765458   14.096297    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.641011    6.632684   14.910551    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.832422    4.404957   14.895798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.415243    6.254973   15.739236    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164667    8.411818   15.727961    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103360    5.844246   16.526246    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.856443    8.021949   16.554081    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.744463    5.465035   17.487363    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578437    7.641376   17.562260    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497461    5.127393   18.219021    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.328793    7.298486   18.189302    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183477    4.803315   18.927718    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943437    6.973169   18.925315    ( 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 15:04:37  -138.918611  -2.15
iter:   2 15:05:54  -148.900994  -1.97  -2.22
iter:   3 15:07:13  -138.592319  -2.44  -1.78
iter:   4 15:08:30  -137.817476  -3.05  -2.35
iter:   5 15:09:46  -137.781288  -3.63  -2.83
iter:   6 15:11:03  -137.771747c -4.32  -2.94
iter:   7 15:12:20  -137.760089c -4.65  -3.04
iter:   8 15:13:36  -137.757120c -4.48  -3.19
iter:   9 15:14:53  -137.756529c -4.99  -3.38
iter:  10 15:16:09  -137.755711c -5.28  -3.47
iter:  11 15:17:25  -137.755781c -5.23  -3.59
iter:  12 15:18:40  -137.755284c -5.65  -3.67
iter:  13 15:19:55  -137.755017c -6.01  -3.86
iter:  14 15:21:11  -137.755076c -6.21  -3.78
iter:  15 15:22:26  -137.754848c -6.24  -3.99
iter:  16 15:23:41  -137.754883c -6.32  -4.11c
iter:  17 15:24:56  -137.754974c -6.73  -4.24c
iter:  18 15:26:11  -137.754933c -6.95  -4.24c
iter:  19 15:27:26  -137.754829c -7.07  -4.34c
iter:  20 15:28:42  -137.754993c -7.11  -4.38c
iter:  21 15:29:57  -137.754898c -7.30  -4.39c
iter:  22 15:31:12  -137.754912c -7.63c -4.64c

Converged after 22 iterations.

Dipole moment: (-158.924565, -1.359980, -0.056218) |e|*Ang

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

Kinetic:       -238.348233
Potential:      +34.781804
External:        +0.000000
XC:             +70.545938
Entropy (-ST):   -2.604892
Local:           -3.431975
--------------------------
Free energy:   -139.057358
Extrapolated:  -137.754912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39868    1.49463
  0   358     -0.38234    1.43047
  0   359     -0.36368    1.35151
  0   360     -0.33427    1.21665

  1   357     -0.33719    1.23050
  1   358     -0.30528    1.07507
  1   359     -0.29560    1.02676
  1   360     -0.28467    0.97215


Fermi level: -0.29024

No gap

Forces in eV/Ang:
  0 Pd   -0.00083   -0.00087   -0.00079
  1 Pd    0.03684   -0.00594   -0.01605
  2 Pd   -0.00656    0.00737    0.00072
  3 Au    0.01673   -0.01107   -0.04277
  4 Pd   -0.00633    0.02767   -0.03179
  5 Pd    0.01010   -0.01447   -0.02348
  6 Pd   -0.00038   -0.00505    0.02359
  7 Pd   -0.04065    0.00465    0.07060
  8 Pd   -0.01644    0.02780   -0.03753
  9 Pd   -0.00695    0.06207   -0.00212
 10 Pd   -0.06017    0.01928   -0.03173
 11 Pd   -0.00298    0.03000   -0.02560
 12 Pd    0.03751    0.01267    0.09587
 13 Pd   -0.02372   -0.00072    0.11904
 14 Au    0.05815    0.00144    0.00375
 15 Au    0.00482   -0.03417   -0.00553
 16 Au    0.01554    0.00277    0.01500
 17 Pd   -0.03105   -0.02679   -0.03219
 18 Au   -0.07064    0.01147    0.08121
 19 Pd   -0.00608   -0.03075    0.00033
 20 Pd   -0.01806    0.00295   -0.02805
 21 Pd    0.05324   -0.01939   -0.02206
 22 Pd    0.01237    0.02959   -0.00303
 23 Au   -0.02930   -0.02338   -0.02462
 24 Pd    0.04145   -0.03538    0.00604
 25 Pd    0.00386   -0.01804    0.02248
 26 Pd    0.00701    0.00105   -0.03662
 27 Pd   -0.02633   -0.00153   -0.02166
 28 Pd    0.00547   -0.02705   -0.02861
 29 Au    0.03194   -0.03281   -0.06238
 30 Pd   -0.01647    0.00707    0.07868
 31 Pd    0.00801    0.02562    0.06811
 32 Pd   -0.02912    0.00482   -0.02003
 33 Au   -0.09020    0.01281    0.02086
 34 Pd    0.01560    0.03033   -0.09459
 35 Pd   -0.02811   -0.02461   -0.09624
 36 Au    0.03729   -0.05697    0.10511
 37 Pd    0.05761   -0.03052    0.06322
 38 Pd   -0.03170   -0.06457    0.02419
 39 Pd    0.03879    0.03499    0.00282
 40 Pd   -0.00571   -0.00251   -0.07355
 41 Pd    0.01510    0.03298   -0.03161
 42 Pd    0.04329    0.03119    0.01316
 43 Au   -0.02666    0.04599    0.06148
 44 Pd    0.00733   -0.00868   -0.01585
 45 Pd   -0.01859    0.01751   -0.03163
 46 Pd    0.00627   -0.01547   -0.01559
 47 Pd    0.02604    0.01098   -0.01995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308432   -0.001695   10.105971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079141    2.168238   10.113620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599031    4.030935   10.802302    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828356    1.796719   10.704999    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263303    3.649499   11.520719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491375    1.483770   11.544376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950249    3.307097   12.477841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155955    1.115097   12.485924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682804    2.916183   13.237001    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888653    0.719805   13.248809    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392934    2.556277   14.055107    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571910    0.379983   14.041444    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052881    2.200560   14.895547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310419    0.001383   14.894537    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.745973    1.826565   15.729973    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584479    4.045617   15.763274    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528347    1.415902   16.547712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338155    3.658466   16.537664    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247613    1.099629   17.546945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000301    3.316510   17.470277    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924489    0.728308   18.215137    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653746    2.941945   18.234955    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.509004    0.389745   18.977975    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335727    2.629824   19.067579    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919181    4.356446   10.090735    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696281    6.579133   10.116766    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156144    8.441415   10.824237    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367107    6.247724   10.792931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865585    8.071458   11.560954    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.049410    5.871572   11.462230    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544653    7.737070   12.462045    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730806    5.517157   12.469788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293628    7.341255   13.267041    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510334    5.127541   13.237728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.943708    6.971690   14.066791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185770    4.763563   14.074971    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.646413    6.628772   14.930451    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.840053    4.401159   14.904036    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.409739    6.248107   15.743478    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168007    8.417718   15.729504    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107425    5.840054   16.505062    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861969    8.023685   16.543429    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751260    5.464997   17.506027    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576505    7.642950   17.598196    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499765    5.123439   18.220438    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.331318    7.298539   18.183593    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185525    4.806452   18.914742    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943146    6.976006   18.913323    ( 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 15:33:01  -138.194808  -2.31
iter:   2 15:34:16  -138.120639  -2.72  -2.44
iter:   3 15:35:32  -137.885006c -3.37  -2.54
iter:   4 15:36:47  -137.876077c -3.80  -2.69
iter:   5 15:38:02  -137.789187c -4.36  -2.73
iter:   6 15:39:17  -137.785331c -4.43  -3.15
iter:   7 15:40:32  -137.783891c -4.84  -3.28
iter:   8 15:41:48  -137.783044c -4.95  -3.39
iter:   9 15:43:03  -137.782534c -5.34  -3.53
iter:  10 15:44:18  -137.783803c -5.34  -3.65
iter:  11 15:45:34  -137.782358c -5.65  -3.61
iter:  12 15:46:49  -137.782411c -5.86  -3.66
iter:  13 15:48:03  -137.782192c -6.26  -3.90
iter:  14 15:49:19  -137.782034c -6.29  -3.94
iter:  15 15:50:34  -137.781967c -6.26  -4.11c
iter:  16 15:51:49  -137.782023c -6.70  -4.33c
iter:  17 15:53:04  -137.781866c -6.98  -4.35c
iter:  18 15:54:20  -137.781978c -7.12  -4.33c
iter:  19 15:55:35  -137.781949c -7.28  -4.49c
iter:  20 15:56:50  -137.781944c -7.38  -4.53c
iter:  21 15:58:05  -137.781964c -7.62c -4.66c

Converged after 21 iterations.

Dipole moment: (-158.735188, -1.132797, -0.053319) |e|*Ang

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

Kinetic:       -239.613494
Potential:      +35.755540
External:        +0.000000
XC:             +70.799023
Entropy (-ST):   -2.594908
Local:           -3.425579
--------------------------
Free energy:   -139.079418
Extrapolated:  -137.781964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40440    1.48703
  0   358     -0.39034    1.43160
  0   359     -0.37188    1.35364
  0   360     -0.34119    1.21282

  1   357     -0.34266    1.21983
  1   358     -0.30942    1.05720
  1   359     -0.30038    1.01207
  1   360     -0.28954    0.95790


Fermi level: -0.29796

No gap

Forces in eV/Ang:
  0 Pd   -0.01087   -0.00796   -0.00626
  1 Pd    0.01858    0.00483   -0.02736
  2 Pd   -0.00306    0.00291   -0.00069
  3 Au    0.01223   -0.02089    0.00394
  4 Pd    0.00589    0.00901    0.01446
  5 Pd    0.00873   -0.02438    0.01053
  6 Pd    0.00211   -0.01298    0.01021
  7 Pd   -0.00887    0.00462    0.03330
  8 Pd   -0.02591    0.01273   -0.03316
  9 Pd   -0.02055    0.03987   -0.00478
 10 Pd   -0.01676    0.00011   -0.00892
 11 Pd    0.01593   -0.01113    0.00166
 12 Pd    0.00914    0.01483    0.06254
 13 Pd    0.00778   -0.00214    0.07932
 14 Au    0.05500   -0.01023   -0.00708
 15 Au    0.01575   -0.04720   -0.00239
 16 Au   -0.02566    0.01969   -0.00844
 17 Pd   -0.01090    0.01530   -0.02167
 18 Au   -0.04000    0.00556    0.02780
 19 Pd   -0.01055   -0.00436   -0.03054
 20 Pd   -0.03335   -0.00468   -0.03257
 21 Pd    0.01356    0.00134   -0.02365
 22 Pd    0.02402   -0.00297    0.03621
 23 Au    0.02026   -0.03042    0.00730
 24 Pd    0.02209   -0.00135   -0.02050
 25 Pd   -0.01658   -0.00263   -0.01222
 26 Pd    0.00398   -0.01404   -0.00800
 27 Pd   -0.00439    0.00381    0.01529
 28 Pd    0.00913   -0.01443   -0.00666
 29 Au    0.02719   -0.01615   -0.00891
 30 Pd   -0.00079    0.00431    0.04510
 31 Pd    0.00140    0.00182    0.02211
 32 Pd   -0.02247    0.00913    0.01323
 33 Au   -0.03835    0.02445   -0.00127
 34 Pd    0.01752    0.01540   -0.02750
 35 Pd   -0.01062   -0.01361   -0.04075
 36 Au   -0.01241   -0.00450    0.06530
 37 Pd    0.00096   -0.00395    0.03432
 38 Pd    0.02482   -0.02601    0.00230
 39 Pd    0.00413   -0.00279   -0.01934
 40 Pd   -0.01438    0.01245   -0.03111
 41 Pd   -0.01663    0.01873   -0.01024
 42 Pd    0.00685    0.02469   -0.02101
 43 Au   -0.01803    0.02728    0.00730
 44 Pd    0.00980    0.02440   -0.01827
 45 Pd   -0.01021    0.00487   -0.03155
 46 Pd    0.00438   -0.02198   -0.01116
 47 Pd    0.02338    0.00601   -0.01998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308153   -0.002550   10.108555    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083075    2.167408   10.114060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599245    4.030962   10.801278    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832100    1.791837   10.699390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262839    3.651769   11.516340    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492333    1.481688   11.540344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950006    3.305964   12.480692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152931    1.116603   12.494311    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678610    2.918288   13.230169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885883    0.726747   13.245907    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388385    2.557305   14.051787    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572857    0.380217   14.039240    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053919    2.202174   14.906813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311261    0.000616   14.909705    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.754193    1.825657   15.729258    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586300    4.038635   15.763485    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.528196    1.416419   16.546901    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337116    3.657433   16.533164    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.241861    1.100750   17.559800    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000257    3.315193   17.470542    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920869    0.728214   18.211258    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656103    2.941734   18.232588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.509071    0.391935   18.981239    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334876    2.627861   19.069074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.925420    4.352910   10.091909    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695552    6.577516   10.120159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156668    8.440130   10.822296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365646    6.248427   10.793018    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865800    8.069391   11.555752    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.051991    5.869020   11.452171    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543179    7.738811   12.472259    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729358    5.519043   12.476784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290350    7.341991   13.266740    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.503405    5.131212   13.237584    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.945230    6.974488   14.057823    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183455    4.761895   14.064079    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.646231    6.627909   14.943751    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841842    4.400023   14.910080    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.411379    6.243820   15.744528    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168720    8.418716   15.727559    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107147    5.840356   16.495304    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861610    8.026183   16.539014    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753654    5.467543   17.509053    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574058    7.646385   17.609420    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501642    5.125365   18.218879    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.331146    7.298929   18.178235    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186678    4.804901   18.909439    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945578    6.977464   18.907355    ( 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 15:59:59  -137.856708  -3.00
iter:   2 16:01:12  -138.961478  -3.19  -2.81
iter:   3 16:02:28  -137.797324  -3.54  -2.24
iter:   4 16:03:42  -137.793779  -4.40  -3.24
iter:   5 16:04:56  -137.790847c -5.04  -3.36
iter:   6 16:06:10  -137.789769c -5.05  -3.48
iter:   7 16:07:24  -137.789458c -5.34  -3.63
iter:   8 16:08:38  -137.790210c -5.70  -3.75
iter:   9 16:09:52  -137.789792c -5.87  -3.76
iter:  10 16:11:05  -137.789257c -5.88  -3.64
iter:  11 16:12:20  -137.789233c -6.22  -4.09c
iter:  12 16:13:33  -137.789188c -6.55  -4.13c
iter:  13 16:14:50  -137.789118c -6.95  -4.23c
iter:  14 16:16:07  -137.789121c -6.97  -4.29c
iter:  15 16:17:30  -137.788949c -6.62  -4.40c
iter:  16 16:18:43  -137.789041c -7.03  -4.06c
iter:  17 16:19:57  -137.789032c -7.67c -4.65c

Converged after 17 iterations.

Dipole moment: (-158.559111, -0.855081, -0.050686) |e|*Ang

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

Kinetic:       -240.194827
Potential:      +36.233036
External:        +0.000000
XC:             +70.888717
Entropy (-ST):   -2.591523
Local:           -3.420197
--------------------------
Free energy:   -139.084794
Extrapolated:  -137.789032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40592    1.48399
  0   358     -0.39286    1.43244
  0   359     -0.37430    1.35404
  0   360     -0.34354    1.21299

  1   357     -0.34439    1.21703
  1   358     -0.30983    1.04768
  1   359     -0.30222    1.00966
  1   360     -0.29047    0.95096


Fermi level: -0.30028

No gap

Forces in eV/Ang:
  0 Pd   -0.00564   -0.00959    0.00684
  1 Pd    0.00979   -0.00093   -0.00673
  2 Pd    0.00448   -0.00467   -0.00306
  3 Au   -0.00098   -0.00893    0.00503
  4 Pd    0.00817   -0.00697    0.02742
  5 Pd    0.00852   -0.01545    0.02212
  6 Pd   -0.00096   -0.01062   -0.00875
  7 Pd    0.00536   -0.00054    0.00221
  8 Pd   -0.00982   -0.00307   -0.01462
  9 Pd   -0.01352    0.00546    0.00452
 10 Pd    0.00451   -0.00578   -0.00601
 11 Pd    0.00957   -0.01115   -0.00222
 12 Pd    0.00505    0.00300    0.02529
 13 Pd    0.01218    0.00319    0.03488
 14 Au   -0.00323   -0.01562   -0.02463
 15 Au    0.01317    0.00630   -0.01729
 16 Au   -0.01645    0.00631    0.00967
 17 Pd   -0.00209    0.02442   -0.00398
 18 Au   -0.01077    0.00315   -0.00184
 19 Pd   -0.00342    0.00377   -0.03713
 20 Pd   -0.00929   -0.00541   -0.02831
 21 Pd    0.00043    0.00560   -0.00863
 22 Pd   -0.00105   -0.00341    0.02373
 23 Au    0.01622   -0.00029    0.00938
 24 Pd    0.01348   -0.00504   -0.01660
 25 Pd   -0.00841    0.00627   -0.01120
 26 Pd   -0.00647   -0.00826    0.00898
 27 Pd    0.00326    0.00822    0.02100
 28 Pd    0.00692   -0.00653    0.00811
 29 Au    0.01154   -0.00396    0.01395
 30 Pd    0.00585    0.00452    0.01222
 31 Pd   -0.00214   -0.00365   -0.00128
 32 Pd    0.00256    0.01127    0.01629
 33 Au   -0.01052    0.00691    0.01019
 34 Pd   -0.00538    0.00946   -0.00271
 35 Pd   -0.00093    0.00114   -0.01046
 36 Au   -0.00222   -0.00753    0.02442
 37 Pd   -0.01498    0.00079    0.00418
 38 Pd    0.01498   -0.01103   -0.01569
 39 Pd    0.00114    0.00396   -0.02440
 40 Pd   -0.00930    0.01265   -0.00325
 41 Pd   -0.03160    0.01561    0.01516
 42 Pd   -0.00571    0.00353   -0.02768
 43 Au   -0.00715    0.01088   -0.01195
 44 Pd    0.01197    0.00658   -0.01583
 45 Pd    0.00678   -0.00762   -0.01935
 46 Pd    0.00540   -0.00845   -0.01333
 47 Pd    0.00285   -0.00029   -0.01838

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.503    29.503   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.416   118.416   1.0% |
Hamiltonian:                                20.511     0.092   0.0% |
 Atomic:                                     5.254     3.621   0.0% |
  XC Correction:                             1.633     1.633   0.0% |
 Calculate atomic Hamiltonians:              9.990     9.990   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.119     5.119   0.0% |
LCAO initialization:                       122.705     0.483   0.0% |
 LCAO eigensolver:                           8.446     0.002   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.512     0.512   0.0% |
  Potential matrix:                          7.778     7.778   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             112.140   112.140   1.0% |
 Set positions (LCAO WFS):                   1.637     0.367   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.872     0.872   0.0% |
  ST tci:                                    0.319     0.319   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                               11338.901   957.943   8.2% |--|
 Davidson:                                9070.984  1850.326  15.8% |-----|
  Apply H:                                 849.921   837.918   7.2% |--|
   HMM T:                                   12.003    12.003   0.1% |
  Subspace diag:                          1518.816     0.040   0.0% |
   calc_h_matrix:                         1075.091   255.991   2.2% ||
    Apply H:                               819.099   806.334   6.9% |--|
     HMM T:                                 12.765    12.765   0.1% |
   diagonalize:                             35.341    35.341   0.3% |
   rotate_psi:                             408.344   408.344   3.5% ||
  calc. matrices:                         3287.599  1608.884  13.8% |-----|
   Apply H:                               1678.716  1654.165  14.2% |-----|
    HMM T:                                  24.550    24.550   0.2% |
  diagonalize:                             729.938   729.938   6.2% |-|
  rotate_psi:                              834.383   834.383   7.1% |--|
 Density:                                  800.935     0.008   0.0% |
  Atomic density matrices:                   2.936     2.936   0.0% |
  Mix:                                     281.363   281.363   2.4% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          516.487   516.479   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              476.704     1.937   0.0% |
  Atomic:                                  114.794    76.753   0.7% |
   XC Correction:                           38.041    38.041   0.3% |
  Calculate atomic Hamiltonians:           234.789   234.789   2.0% ||
  Communicate:                               0.232     0.232   0.0% |
  Poisson:                                   1.011     1.011   0.0% |
  XC 3D grid:                              123.941   123.941   1.1% |
 Orthonormalize:                            32.335     0.002   0.0% |
  calc_s_matrix:                             5.229     5.229   0.0% |
  inverse-cholesky:                          0.544     0.544   0.0% |
  projections:                              18.085    18.085   0.2% |
  rotate_psi_s:                              8.474     8.474   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      51.614    51.614   0.4% |
-------------------------------------------------------------------
Total:                                             11682.242 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 16:20:15 2023
