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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 21:04:59 2023
Arch:   x86_64
Pid:    73777
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: 224.71 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             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Au     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 Au    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 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 Au     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 21:08:04  -177.221537
iter:   2 21:09:04  -166.226537  -1.31  -1.21
iter:   3 21:10:04  -170.020842  -1.49  -1.27
iter:   4 21:10:57  -177.934833  -1.05  -1.26
iter:   5 21:11:49  -160.167915  -0.61  -1.29
iter:   6 21:12:41  -146.692148  -1.68  -1.68
iter:   7 21:13:34  -139.859380  -1.68  -1.79
iter:   8 21:14:38  -139.347671  -2.53  -1.82
iter:   9 21:15:47  -140.409245  -2.19  -1.89
iter:  10 21:16:56  -137.675143  -2.31  -1.93
iter:  11 21:18:05  -137.396892  -2.64  -2.12
iter:  12 21:19:14  -137.397102c -3.16  -2.17
iter:  13 21:20:23  -137.189686c -3.25  -2.20
iter:  14 21:21:31  -137.122650c -2.96  -2.25
iter:  15 21:22:30  -137.119699c -3.26  -2.31
iter:  16 21:23:31  -137.066331c -3.83  -2.35
iter:  17 21:24:32  -137.022304c -3.54  -2.42
iter:  18 21:25:33  -137.027532c -3.60  -2.51
iter:  19 21:26:32  -137.033084c -3.90  -2.61
iter:  20 21:27:25  -137.000251c -3.81  -2.66
iter:  21 21:28:18  -136.998948c -4.28  -2.99
iter:  22 21:29:10  -136.998592c -4.48  -3.16
iter:  23 21:30:03  -136.989786c -4.72  -3.17
iter:  24 21:30:57  -136.988364c -5.24  -3.47
iter:  25 21:32:06  -136.988426c -5.64  -3.63
iter:  26 21:33:10  -136.988511c -5.58  -3.71
iter:  27 21:34:11  -136.988615c -6.29  -3.81
iter:  28 21:35:11  -136.988679c -6.49  -3.88
iter:  29 21:36:11  -136.988717c -6.64  -3.85
iter:  30 21:37:12  -136.988744c -6.59  -3.99
iter:  31 21:38:12  -136.988886c -6.86  -4.16c
iter:  32 21:39:12  -136.988895c -7.33  -4.31c
iter:  33 21:40:12  -136.989001c -7.18  -4.31c
iter:  34 21:41:11  -136.988959c -7.44c -4.36c

Converged after 34 iterations.

Dipole moment: (-156.472753, 1.105193, 0.049000) |e|*Ang

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

Kinetic:       -218.933558
Potential:      +18.659477
External:        +0.000000
XC:             +68.077124
Entropy (-ST):   -2.608535
Local:           -3.487734
--------------------------
Free energy:   -138.293226
Extrapolated:  -136.988959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36082    1.47441
  0   358     -0.34611    1.41546
  0   359     -0.34358    1.40495
  0   360     -0.30216    1.21885

  1   357     -0.30942    1.25314
  1   358     -0.28713    1.14625
  1   359     -0.27391    1.08101
  1   360     -0.25837    1.00348


Fermi level: -0.25767

No gap

Forces in eV/Ang:
  0 Pd    0.03750   -0.02840    0.27247
  1 Pd    0.06480   -0.09850    0.18350
  2 Pd    0.09917   -0.14499    0.17864
  3 Pd    0.10115   -0.05050    0.06800
  4 Pd   -0.42077   -0.00279   -0.51313
  5 Pd   -0.20733    0.10783   -0.25004
  6 Au    0.30411   -0.13217   -0.20260
  7 Au   -0.26679    0.05594   -0.21379
  8 Pd    0.22351   -0.07126    0.10854
  9 Pd    0.30896    0.13318    0.05828
 10 Pd   -0.22572   -0.06269    0.19783
 11 Pd    0.16083    0.18077   -0.05172
 12 Pd    0.00116   -0.20759    0.14443
 13 Pd   -0.14486    0.02941    0.16761
 14 Pd   -0.06026    0.01165   -0.34013
 15 Pd    0.02741    0.13453   -0.21839
 16 Pd    0.28820   -0.01545   -0.05015
 17 Pd   -0.09998   -0.06713    0.15743
 18 Pd   -0.09166   -0.15544    0.21093
 19 Au   -0.14958    0.00489    0.59239
 20 Pd   -0.07181   -0.16533    0.03523
 21 Au    0.09789    0.07555    0.45956
 22 Pd    0.02499    0.01568   -0.29146
 23 Pd   -0.00230    0.02476   -0.41720
 24 Pd    0.14380   -0.11051    0.18391
 25 Au    0.04651   -0.00007   -0.04358
 26 Pd    0.05545    0.11166   -0.18590
 27 Pd   -0.04817   -0.07540   -0.07880
 28 Pd    0.02346    0.30912   -0.33582
 29 Au   -0.00679    0.12467   -1.23692
 30 Pd   -0.24165    0.05152    0.03501
 31 Pd    0.23982   -0.01230    0.00086
 32 Au   -0.35220    0.14447    0.06380
 33 Pd   -0.25783   -0.18715    0.00793
 34 Au    0.41466    0.19905    0.15728
 35 Au   -0.32168   -0.37156    0.47676
 36 Pd    0.25557   -0.11683   -0.11411
 37 Pd    0.33124   -0.05680    0.01221
 38 Pd   -0.22269    0.05883    0.23687
 39 Pd   -0.24752    0.18408    0.19836
 40 Pd   -0.09428   -0.03615    0.35423
 41 Au    0.12438    0.00155    0.31366
 42 Pd    0.14836    0.07645    0.28997
 43 Pd    0.18766   -0.04647    0.28940
 44 Pd    0.11392    0.05920   -0.12845
 45 Pd   -0.00282   -0.04340   -0.16502
 46 Pd   -0.17869    0.11677   -0.37463
 47 Pd   -0.11067    0.04853   -0.32001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284636   -0.002840   10.027247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082552    2.188795   10.018350    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598023    4.016351   10.837251    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803036    1.827154   10.826187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238809    3.664129   11.587460    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464967    1.476547   11.613770    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.004076    3.284751   12.437900    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151800    1.104917   12.436781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712865    2.924401   13.288401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926224    0.746199   13.283375    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360721    2.558816   14.116716    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604190    0.384518   14.091761    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076188    2.177886   14.930763    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266400    0.002941   14.933080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786894    1.833369   15.701693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590847    4.044303   15.713868    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514520    1.464219   16.550078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270888    3.657696   16.570836    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169313    1.083778   17.395573    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958707    3.298457   17.433718    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888147    0.716348   18.197389    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.700302    2.939082   18.239823    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590606    0.368009   18.984107    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383063    2.567562   18.971533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885639    4.386239   10.018391    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671096    6.595928    9.995642    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184023    8.439305   10.800797    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378476    6.221954   10.811507    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873604    8.092610   11.605191    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075393    5.875520   11.515081    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539872    7.700409   12.461661    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792833    5.495383   12.458246    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.245666    7.343263   13.283926    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.459917    5.111456   13.278339    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.015131    6.982281   14.112661    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.146311    4.726574   14.144609    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692002    6.584252   14.904909    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.904382    4.391610   14.917541    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361023    6.235378   15.759394    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153726    8.446548   15.755542    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.066644    5.859439   16.590516    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.883696    8.061854   16.586459    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783688    5.504258   17.403476    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582803    7.690610   17.403420    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497091    5.136092   18.181021    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280604    7.324477   18.177365    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160610    4.775407   18.975790    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962598    6.967229   18.981251    ( 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 21:42:53  -151.028290  -1.25
iter:   2 21:43:58  -210.470941  -0.94  -1.70
iter:   3 21:45:04  -145.443967  -1.57  -1.32
iter:   4 21:46:11  -138.978012  -2.01  -1.88
iter:   5 21:47:17  -138.018645  -2.59  -2.21
iter:   6 21:48:23  -137.878504  -3.02  -2.33
iter:   7 21:49:29  -137.495489  -2.93  -2.35
iter:   8 21:50:34  -137.435386  -3.82  -2.61
iter:   9 21:51:41  -137.403662c -3.54  -2.71
iter:  10 21:52:47  -137.391019c -4.03  -2.84
iter:  11 21:53:52  -137.389374c -4.56  -2.94
iter:  12 21:54:57  -137.417339c -4.44  -3.00
iter:  13 21:56:02  -137.380858c -4.55  -2.85
iter:  14 21:57:07  -137.381414c -4.63  -3.22
iter:  15 21:58:11  -137.380953c -5.18  -3.31
iter:  16 21:59:15  -137.380125c -5.22  -3.41
iter:  17 22:00:20  -137.379246c -5.23  -3.48
iter:  18 22:01:25  -137.381990c -5.45  -3.67
iter:  19 22:02:30  -137.379330c -5.56  -3.43
iter:  20 22:03:33  -137.378913c -6.20  -3.75
iter:  21 22:04:29  -137.378877c -6.16  -3.89
iter:  22 22:05:26  -137.378794c -6.08  -3.98
iter:  23 22:06:23  -137.378758c -6.61  -4.09c
iter:  24 22:07:30  -137.378732c -6.72  -4.18c
iter:  25 22:08:35  -137.378749c -7.11  -4.14c
iter:  26 22:09:32  -137.378707c -7.16  -4.23c
iter:  27 22:10:29  -137.378731c -7.26  -4.35c
iter:  28 22:11:25  -137.378756c -7.29  -4.45c
iter:  29 22:12:36  -137.378788c -7.37  -4.53c
iter:  30 22:13:51  -137.378791c -7.54c -4.64c

Converged after 30 iterations.

Dipole moment: (-154.952497, 1.384349, 0.051495) |e|*Ang

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

Kinetic:       -231.358879
Potential:      +29.612536
External:        +0.000000
XC:             +69.106177
Entropy (-ST):   -2.611895
Local:           -3.432678
--------------------------
Free energy:   -138.684739
Extrapolated:  -137.378791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36795    1.47202
  0   358     -0.35034    1.40079
  0   359     -0.34514    1.37877
  0   360     -0.30657    1.20287

  1   357     -0.31728    1.25363
  1   358     -0.29645    1.15391
  1   359     -0.27419    1.04384
  1   360     -0.26808    1.01330


Fermi level: -0.26542

No gap

Forces in eV/Ang:
  0 Pd   -0.00825   -0.06098    0.11251
  1 Pd    0.05306   -0.03955    0.04050
  2 Pd   -0.01856   -0.05455    0.01251
  3 Pd    0.09645   -0.03492   -0.05391
  4 Pd   -0.05274    0.05277   -0.18840
  5 Pd   -0.10148    0.04637   -0.18908
  6 Au   -0.14679    0.17451    0.13279
  7 Au   -0.09779    0.15475    0.10334
  8 Pd    0.09564   -0.02997    0.01068
  9 Pd    0.00583   -0.08128   -0.01162
 10 Pd   -0.01369   -0.07500   -0.00368
 11 Pd    0.11291    0.02970    0.02600
 12 Pd   -0.00225   -0.05956    0.05017
 13 Pd   -0.07965    0.01404    0.06668
 14 Pd    0.03261    0.05073    0.10688
 15 Pd   -0.02415   -0.02961    0.10618
 16 Pd   -0.01757    0.00872   -0.01795
 17 Pd   -0.02983   -0.10179    0.06754
 18 Pd   -0.01532   -0.07064    0.20714
 19 Au    0.08949   -0.09170    0.28548
 20 Pd   -0.03242    0.02669   -0.00071
 21 Au   -0.04579    0.02684    0.08775
 22 Pd    0.05571    0.03976   -0.11674
 23 Pd    0.02661    0.00563   -0.19563
 24 Pd    0.21427   -0.10900    0.01007
 25 Au    0.02374   -0.03540   -0.02971
 26 Pd    0.02141    0.07456   -0.02887
 27 Pd   -0.06407   -0.01090   -0.00568
 28 Pd   -0.01450    0.07004   -0.20814
 29 Au   -0.05599    0.04400   -0.32610
 30 Pd   -0.16830    0.03705    0.00467
 31 Pd   -0.07545    0.06056   -0.04592
 32 Au    0.15635   -0.14451    0.01043
 33 Pd    0.04520   -0.02928   -0.03735
 34 Au   -0.12594   -0.12109   -0.12239
 35 Au    0.11884    0.07629   -0.17749
 36 Pd    0.09965    0.04556    0.07294
 37 Pd   -0.02266   -0.00078    0.08024
 38 Pd   -0.05507    0.04709    0.03322
 39 Pd   -0.02588   -0.01118    0.01008
 40 Pd    0.04869   -0.01123   -0.07348
 41 Au    0.12090    0.03029   -0.08922
 42 Pd    0.11541   -0.03019    0.15474
 43 Pd    0.06924   -0.02888    0.22317
 44 Pd   -0.00949    0.01834   -0.03413
 45 Pd   -0.03630    0.02417    0.00181
 46 Pd   -0.17597    0.09712   -0.07951
 47 Pd   -0.08868    0.00809   -0.06292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284427   -0.010617   10.046093    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090139    2.182115   10.026879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597859    4.006951   10.842377    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816486    1.822001   10.821212    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223990    3.670301   11.554742    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448754    1.484223   11.586345    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.992962    3.302649   12.449434    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134808    1.124324   12.444611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728718    2.919408   13.291878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933223    0.739327   13.283193    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354494    2.548684   14.120322    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620802    0.391716   14.093774    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075946    2.166616   14.939634    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254040    0.005199   14.944373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789512    1.839595   15.707361    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588557    4.043556   15.721939    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518332    1.464933   16.546935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265325    3.644310   16.582023    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165633    1.072265   17.424331    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966214    3.287734   17.479513    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882854    0.716122   18.198026    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.696897    2.943793   18.259567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597691    0.373023   18.964375    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386157    2.568732   18.939921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913866    4.371116   10.023336    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674848    6.591748    9.991245    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187683    8.450386   10.793592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369929    6.219128   10.809227    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872372    8.107191   11.573765    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068645    5.883260   11.451326    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515072    7.705835   12.462928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.788826    5.502279   12.452843    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.256927    7.329158   13.286461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.459986    5.104178   13.274093    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.008736    6.972054   14.101428    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.153767    4.727990   14.133397    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.708984    6.587243   14.911187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.908473    4.390357   14.927262    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.349974    6.242137   15.768153    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145616    8.448988   15.760784    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070465    5.857375   16.589079    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.900506    8.065461   16.582335    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800339    5.502256   17.427663    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594809    7.686252   17.435671    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498298    5.139465   18.174369    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276262    7.326443   18.174208    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.136190    4.789256   18.958753    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949871    6.969176   18.967288    ( 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 22:15:41  -142.116106  -1.84
iter:   2 22:16:56  -172.945884  -1.36  -1.91
iter:   3 22:18:11  -140.828025  -1.93  -1.51
iter:   4 22:19:25  -137.963657  -2.44  -2.10
iter:   5 22:20:29  -137.595327  -3.09  -2.48
iter:   6 22:21:33  -137.592633  -3.78  -2.68
iter:   7 22:22:38  -137.502574c -3.77  -2.70
iter:   8 22:23:42  -137.495962c -4.46  -2.96
iter:   9 22:24:46  -137.488652c -4.19  -3.05
iter:  10 22:25:50  -137.487361c -4.74  -3.22
iter:  11 22:26:54  -137.487740c -5.06  -3.32
iter:  12 22:27:59  -137.487407c -4.96  -3.35
iter:  13 22:29:03  -137.489723c -5.32  -3.44
iter:  14 22:30:06  -137.485850c -5.28  -3.38
iter:  15 22:31:10  -137.485298c -5.88  -3.60
iter:  16 22:32:14  -137.484854c -5.86  -3.77
iter:  17 22:33:19  -137.484887c -5.95  -3.95
iter:  18 22:34:23  -137.484912c -6.49  -4.07c
iter:  19 22:35:28  -137.484950c -6.47  -4.08c
iter:  20 22:36:32  -137.484838c -6.80  -4.15c
iter:  21 22:37:35  -137.484895c -6.81  -4.23c
iter:  22 22:38:40  -137.484871c -7.08  -4.40c
iter:  23 22:39:43  -137.484888c -7.37  -4.52c
iter:  24 22:40:47  -137.484911c -7.50c -4.56c

Converged after 24 iterations.

Dipole moment: (-154.899951, 1.815336, 0.052610) |e|*Ang

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

Kinetic:       -234.152196
Potential:      +31.817879
External:        +0.000000
XC:             +69.621006
Entropy (-ST):   -2.606229
Local:           -3.468485
--------------------------
Free energy:   -138.788025
Extrapolated:  -137.484911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37505    1.47088
  0   358     -0.35823    1.40291
  0   359     -0.34579    1.34952
  0   360     -0.31327    1.19959

  1   357     -0.32335    1.24745
  1   358     -0.30371    1.15331
  1   359     -0.27775    1.02472
  1   360     -0.27423    1.00709


Fermi level: -0.27281

No gap

Forces in eV/Ang:
  0 Pd    0.00350   -0.03633    0.07281
  1 Pd    0.06228   -0.00204    0.04532
  2 Pd   -0.04455    0.02007   -0.04129
  3 Pd   -0.04931    0.03937   -0.00592
  4 Pd    0.03873    0.02605   -0.08987
  5 Pd    0.01593   -0.00662   -0.11526
  6 Au   -0.03616    0.05632    0.05299
  7 Au   -0.00769   -0.01271    0.11659
  8 Pd   -0.07778    0.00653   -0.00421
  9 Pd   -0.03103   -0.01108   -0.02424
 10 Pd    0.08280    0.07764   -0.03639
 11 Pd   -0.07277   -0.07320   -0.02307
 12 Pd   -0.00149    0.03495    0.09702
 13 Pd    0.05930   -0.04015    0.02000
 14 Pd    0.01001    0.01146    0.10792
 15 Pd   -0.00355   -0.03216    0.08418
 16 Pd   -0.06617   -0.00003   -0.00563
 17 Pd    0.11645    0.00228   -0.15325
 18 Pd    0.02552   -0.02722    0.11573
 19 Au   -0.01126   -0.00056    0.12496
 20 Pd    0.02967   -0.00955    0.00030
 21 Au   -0.01094   -0.00614    0.05674
 22 Pd    0.02634    0.03429   -0.02318
 23 Pd   -0.00868   -0.00385    0.00051
 24 Pd    0.14295   -0.10956   -0.00897
 25 Au    0.01081   -0.04248   -0.03779
 26 Pd   -0.04640    0.05663    0.03892
 27 Pd   -0.05946    0.04152    0.01607
 28 Pd   -0.02930   -0.03321   -0.09899
 29 Au    0.00932    0.01124   -0.20403
 30 Pd    0.01988    0.02513    0.02871
 31 Pd   -0.08990    0.03791    0.00090
 32 Au   -0.00652    0.01242   -0.06985
 33 Pd    0.06266    0.02137    0.00871
 34 Au    0.00957   -0.03315   -0.10228
 35 Au    0.00188   -0.00535   -0.07874
 36 Pd   -0.05684    0.01127    0.05818
 37 Pd   -0.03185    0.01132    0.10816
 38 Pd    0.07041   -0.03166   -0.05443
 39 Pd    0.04929   -0.04464   -0.02184
 40 Pd    0.06400   -0.05006   -0.12757
 41 Au    0.02176   -0.05477   -0.16455
 42 Pd    0.01099    0.00796    0.07498
 43 Pd   -0.00567    0.00642    0.15104
 44 Pd   -0.04390   -0.01011    0.02969
 45 Pd    0.00176    0.03229    0.04678
 46 Pd   -0.10146    0.07078    0.00451
 47 Pd   -0.04971    0.01994   -0.03624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285193   -0.019663   10.067788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103167    2.177814   10.039048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592350    4.004126   10.840523    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816555    1.824798   10.818738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218706    3.676837   11.521930    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441614    1.487828   11.554848    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985607    3.317657   12.460371    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.123353    1.131935   12.462860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726983    2.917370   13.293913    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934952    0.735868   13.280196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361341    2.554568   14.118660    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619530    0.386259   14.090893    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075632    2.164465   14.958997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255484    0.000761   14.954028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791568    1.844202   15.722162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587262    4.039897   15.735608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513363    1.465107   16.544204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278508    3.637857   16.566694    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166724    1.061593   17.456130    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966604    3.282786   17.524112    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883990    0.713060   18.198698    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.694709    2.945798   18.281167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604956    0.380388   18.949206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386309    2.568955   18.921495    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.948680    4.347415   10.026084    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678563    6.583742    9.983393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183242    8.464657   10.794083    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.357024    6.223060   10.809728    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867832    8.112084   11.541941    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.066823    5.889617   11.380966    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.504232    7.712420   12.467962    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.776406    5.510757   12.450504    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.257769    7.325861   13.278223    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466523    5.102107   13.273471    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.011162    6.964527   14.083128    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.154363    4.724301   14.121551    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.711075    6.589108   14.921308    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.908965    4.390860   14.947341    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.352864    6.241262   15.766641    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146586    8.445476   15.761962    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080486    5.848905   16.573536    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.912526    8.059277   16.559869    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810973    5.503216   17.452286    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601303    7.684728   17.474888    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493653    5.140131   18.174342    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274497    7.331556   18.177881    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.108735    4.806873   18.947990    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935847    6.973393   18.952616    ( 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 22:42:21  -139.436539  -1.99
iter:   2 22:43:27  -150.884595  -1.80  -2.10
iter:   3 22:44:31  -138.867058  -2.28  -1.75
iter:   4 22:45:37  -137.742752  -2.87  -2.25
iter:   5 22:46:35  -137.580986  -3.46  -2.62
iter:   6 22:47:31  -137.583917c -4.02  -2.88
iter:   7 22:48:26  -137.557403c -4.44  -2.92
iter:   8 22:49:22  -137.552219c -4.47  -3.11
iter:   9 22:50:17  -137.550644c -4.70  -3.26
iter:  10 22:51:07  -137.550479c -5.24  -3.38
iter:  11 22:51:59  -137.551668c -5.16  -3.48
iter:  12 22:53:05  -137.549115c -5.11  -3.41
iter:  13 22:54:18  -137.548991c -5.82  -3.74
iter:  14 22:55:37  -137.549006c -6.03  -3.85
iter:  15 22:56:57  -137.548648c -5.92  -3.81
iter:  16 22:58:16  -137.548667c -6.12  -4.07c
iter:  17 22:59:35  -137.548661c -6.67  -4.17c
iter:  18 23:00:55  -137.548717c -6.75  -4.24c
iter:  19 23:02:14  -137.548695c -6.90  -4.32c
iter:  20 23:03:29  -137.548777c -7.00  -4.35c
iter:  21 23:04:44  -137.548711c -7.25  -4.14c
iter:  22 23:05:59  -137.548693c -7.38  -4.45c
iter:  23 23:07:14  -137.548695c -7.45c -4.54c

Converged after 23 iterations.

Dipole moment: (-153.960767, 2.271901, 0.052946) |e|*Ang

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

Kinetic:       -236.916172
Potential:      +33.986656
External:        +0.000000
XC:             +70.137980
Entropy (-ST):   -2.593133
Local:           -3.460592
--------------------------
Free energy:   -138.845262
Extrapolated:  -137.548695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38280    1.46359
  0   358     -0.36842    1.40529
  0   359     -0.34753    1.31448
  0   360     -0.32408    1.20531

  1   357     -0.33177    1.24183
  1   358     -0.31208    1.14718
  1   359     -0.28432    1.00948
  1   360     -0.27841    0.97992


Fermi level: -0.28242

No gap

Forces in eV/Ang:
  0 Pd    0.00862    0.01356    0.00878
  1 Pd    0.01160    0.02938    0.04421
  2 Pd    0.01642    0.05425   -0.00645
  3 Pd   -0.07064    0.01209    0.03297
  4 Pd    0.07788   -0.00451   -0.00688
  5 Pd    0.05905   -0.01969    0.01851
  6 Au   -0.00747   -0.01073    0.02172
  7 Au    0.04917   -0.00060    0.05957
  8 Pd   -0.07036    0.03129    0.02432
  9 Pd   -0.05165    0.03636    0.01756
 10 Pd   -0.02542    0.02596   -0.04833
 11 Pd   -0.05864    0.01277   -0.07719
 12 Pd    0.05882    0.03247    0.06918
 13 Pd    0.04399   -0.02478    0.05046
 14 Pd   -0.02123   -0.01811    0.04767
 15 Pd    0.02018   -0.01672    0.01024
 16 Pd   -0.00622    0.00120   -0.04439
 17 Pd    0.07250    0.02776   -0.07258
 18 Pd    0.02368    0.02197   -0.00063
 19 Au   -0.04474    0.05107    0.03550
 20 Pd    0.07770   -0.02052   -0.01144
 21 Au   -0.01616   -0.00646    0.03453
 22 Pd   -0.04092   -0.01216    0.01437
 23 Pd   -0.00923    0.02989    0.06520
 24 Pd    0.00456   -0.04303   -0.03347
 25 Au   -0.01875   -0.01589   -0.01624
 26 Pd   -0.05263   -0.00474    0.05304
 27 Pd   -0.00674    0.02634    0.01489
 28 Pd   -0.00867   -0.06249   -0.01979
 29 Au    0.02828   -0.02714   -0.08478
 30 Pd    0.03272   -0.02746    0.03417
 31 Pd   -0.00389    0.00053    0.01954
 32 Au    0.00828    0.02712   -0.05580
 33 Pd   -0.03905    0.02857    0.02211
 34 Au   -0.04388   -0.01127   -0.11456
 35 Au    0.01880    0.05255   -0.09987
 36 Pd   -0.02946   -0.05335    0.02014
 37 Pd   -0.01990   -0.00719    0.05847
 38 Pd    0.07003   -0.04030   -0.03149
 39 Pd    0.07583   -0.04656   -0.04176
 40 Pd    0.03599   -0.02614   -0.05991
 41 Au   -0.04455   -0.05418   -0.02228
 42 Pd   -0.06561    0.01684    0.02206
 43 Pd   -0.03576    0.01166    0.00983
 44 Pd   -0.01987   -0.03370    0.02187
 45 Pd    0.02572   -0.00110    0.01877
 46 Pd   -0.01861    0.02471    0.01161
 47 Pd    0.00791    0.02222   -0.04470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286451   -0.021058   10.076588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108605    2.179547   10.048701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593339    4.008883   10.840244    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809721    1.826092   10.821706    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224906    3.678586   11.508705    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444976    1.487346   11.546160    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.981632    3.322101   12.467059    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124382    1.136498   12.475328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720273    2.920105   13.298063    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.930054    0.738821   13.281823    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358398    2.557498   14.112862    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614480    0.387995   14.080718    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083030    2.166249   14.973367    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259372   -0.002959   14.964365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789650    1.843832   15.731956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589232    4.036987   15.740860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512342    1.465395   16.537446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289582    3.637921   16.556075    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169331    1.060252   17.467335    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962023    3.286605   17.545544    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893261    0.709635   18.197506    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.691740    2.946184   18.293517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602378    0.381170   18.944575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385640    2.573012   18.920727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.961045    4.334530   10.023302    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677569    6.579390    9.978960    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176209    8.468848   10.799688    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.352097    6.226748   10.811317    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865601    8.107640   11.527617    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068998    5.888785   11.344561    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.502106    7.711180   12.473598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772873    5.513660   12.451670    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.260464    7.326561   13.269821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.462724    5.104042   13.275510    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.005415    6.960085   14.063068    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157783    4.730153   14.104974    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.710583    6.583068   14.926881    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.907424    4.389811   14.960522    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360516    6.237031   15.763849    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155010    8.439325   15.757851    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087695    5.843447   16.562690    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.912065    8.051630   16.551921    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807530    5.505315   17.464232    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600110    7.685185   17.489586    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490420    5.136542   18.175996    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276732    7.332760   18.180427    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.096685    4.815953   18.944283    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931858    6.977451   18.941427    ( 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 23:08:49  -137.846087  -2.56
iter:   2 23:09:53  -137.803917  -2.89  -2.53
iter:   3 23:10:57  -137.633006c -3.57  -2.61
iter:   4 23:12:01  -137.610396c -4.10  -2.83
iter:   5 23:13:05  -137.578025c -4.64  -2.92
iter:   6 23:14:08  -137.576358c -4.80  -3.29
iter:   7 23:15:11  -137.575113c -5.05  -3.41
iter:   8 23:16:15  -137.574770c -5.09  -3.54
iter:   9 23:17:19  -137.574356c -5.59  -3.69
iter:  10 23:18:23  -137.575333c -5.50  -3.79
iter:  11 23:19:26  -137.574336c -5.97  -3.67
iter:  12 23:20:29  -137.574162c -6.33  -3.96
iter:  13 23:21:33  -137.574174c -6.32  -4.11c
iter:  14 23:22:36  -137.574091c -6.54  -4.26c
iter:  15 23:23:39  -137.574137c -6.74  -4.38c
iter:  16 23:24:42  -137.574111c -7.18  -4.41c
iter:  17 23:25:45  -137.574110c -7.33  -4.49c
iter:  18 23:26:49  -137.574142c -7.46c -4.54c

Converged after 18 iterations.

Dipole moment: (-153.803012, 2.314619, 0.050262) |e|*Ang

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

Kinetic:       -238.194904
Potential:      +34.999533
External:        +0.000000
XC:             +70.355697
Entropy (-ST):   -2.585706
Local:           -3.441615
--------------------------
Free energy:   -138.866994
Extrapolated:  -137.574142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38816    1.46271
  0   358     -0.37430    1.40653
  0   359     -0.34981    1.29949
  0   360     -0.33136    1.21341

  1   357     -0.33797    1.24473
  1   358     -0.31689    1.14337
  1   359     -0.28917    1.00579
  1   360     -0.27974    0.95866


Fermi level: -0.28801

No gap

Forces in eV/Ang:
  0 Pd    0.00199    0.02878   -0.00102
  1 Pd   -0.01600    0.02059    0.01142
  2 Pd    0.03829    0.01151    0.02328
  3 Pd   -0.00510   -0.01494    0.05467
  4 Pd    0.03163    0.00188    0.01691
  5 Pd    0.02063    0.00181    0.04081
  6 Au    0.03252    0.00070    0.00340
  7 Au    0.02072   -0.01362    0.04129
  8 Pd   -0.04261    0.02618    0.00718
  9 Pd   -0.01443    0.03113    0.02049
 10 Pd   -0.00009    0.02200   -0.02555
 11 Pd   -0.03781   -0.00932   -0.03070
 12 Pd    0.01337    0.02840    0.03023
 13 Pd    0.02083   -0.01405    0.02416
 14 Pd    0.00234   -0.01661    0.02820
 15 Pd    0.01302   -0.00700    0.01796
 16 Pd    0.00458   -0.00175    0.00012
 17 Pd    0.01044    0.02104   -0.02572
 18 Pd    0.01866    0.01898   -0.01919
 19 Au   -0.01868    0.02332    0.02801
 20 Pd    0.02288    0.00960   -0.00981
 21 Au   -0.00787    0.00325    0.01259
 22 Pd   -0.02456   -0.01379    0.01926
 23 Pd   -0.00671    0.01756    0.03540
 24 Pd   -0.03253   -0.00985   -0.03064
 25 Au   -0.01526    0.00389   -0.00437
 26 Pd   -0.02183   -0.02176    0.02388
 27 Pd    0.01152    0.00088    0.00478
 28 Pd   -0.00388   -0.02104    0.00092
 29 Au    0.02724   -0.03408   -0.05338
 30 Pd    0.02959   -0.01248    0.02227
 31 Pd    0.00743   -0.03386   -0.00245
 32 Au   -0.02641    0.02282   -0.02004
 33 Pd   -0.01542    0.00849    0.01232
 34 Au    0.00989    0.02051   -0.05366
 35 Au   -0.02319    0.00714   -0.05828
 36 Pd   -0.03383   -0.01809    0.02091
 37 Pd   -0.00483   -0.00020    0.01722
 38 Pd    0.03464   -0.01940    0.00238
 39 Pd    0.03194   -0.03481   -0.01659
 40 Pd   -0.00781   -0.00688   -0.02341
 41 Au   -0.00735   -0.01881   -0.05157
 42 Pd   -0.03303   -0.00147    0.01432
 43 Pd   -0.01716   -0.00498   -0.03137
 44 Pd   -0.01692   -0.00910   -0.00604
 45 Pd    0.00297    0.00116   -0.02012
 46 Pd    0.01239    0.00803    0.02431
 47 Pd    0.01601   -0.00470    0.00639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287061   -0.018075   10.080838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108743    2.182526   10.053963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598950    4.011243   10.843728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807985    1.824016   10.830120    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.230482    3.680087   11.504407    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447704    1.488083   11.546791    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983915    3.325546   12.470947    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126314    1.137391   12.486505    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712915    2.924382   13.300471    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926801    0.743453   13.285106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357711    2.561171   14.107435    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608438    0.387138   14.073466    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086988    2.170298   14.983106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262864   -0.006130   14.971824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789839    1.841898   15.740294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591450    4.034777   15.746424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512465    1.465290   16.535349    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294430    3.639891   16.549314    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172710    1.061589   17.470772    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958742    3.290106   17.560159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898928    0.710190   18.195754    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689299    2.947118   18.300597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598828    0.379999   18.944425    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384693    2.576796   18.923163    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.962977    4.327545   10.018240    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675407    6.578133    9.976490    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171055    8.468046   10.804483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.351343    6.227931   10.812409    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864098    8.104219   11.520561    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.073087    5.884173   11.320410    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.503939    7.709613   12.478722    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771894    5.510283   12.451116    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.258526    7.328806   13.264302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.460001    5.105428   13.277551    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.004490    6.960630   14.047810    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156195    4.733177   14.089877    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.706429    6.579178   14.932558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.906214    4.389497   14.968247    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367340    6.233379   15.763744    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161797    8.432266   15.754464    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089312    5.840459   16.555044    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.912465    8.046744   16.540389    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803187    5.505467   17.472125    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598172    7.684231   17.492640    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486765    5.134422   18.175204    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277384    7.333683   18.178237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.092479    4.821268   18.945631    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931745    6.978117   18.938065    ( 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 23:28:21  -138.008966  -2.88
iter:   2 23:29:23  -144.864981  -2.33  -2.42
iter:   3 23:30:26  -137.888080  -2.78  -1.87
iter:   4 23:31:29  -137.598658  -3.53  -2.57
iter:   5 23:32:32  -137.587778c -4.25  -3.18
iter:   6 23:33:35  -137.586311c -5.01  -3.40
iter:   7 23:34:38  -137.585561c -5.10  -3.50
iter:   8 23:35:37  -137.585385c -5.46  -3.68
iter:   9 23:36:39  -137.585548c -5.84  -3.80
iter:  10 23:37:41  -137.585267c -6.05  -3.83
iter:  11 23:38:43  -137.584972c -6.09  -3.86
iter:  12 23:39:45  -137.584888c -6.42  -4.10c
iter:  13 23:40:47  -137.584848c -6.70  -4.20c
iter:  14 23:41:41  -137.584792c -6.88  -4.35c
iter:  15 23:42:35  -137.584850c -7.04  -4.43c
iter:  16 23:43:29  -137.584832c -7.28  -4.53c
iter:  17 23:44:30  -137.584827c -7.47c -4.63c

Converged after 17 iterations.

Dipole moment: (-153.859719, 2.319298, 0.051678) |e|*Ang

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

Kinetic:       -238.820676
Potential:      +35.492141
External:        +0.000000
XC:             +70.476483
Entropy (-ST):   -2.581399
Local:           -3.442075
--------------------------
Free energy:   -138.875527
Extrapolated:  -137.584827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39053    1.46225
  0   358     -0.37674    1.40631
  0   359     -0.35078    1.29259
  0   360     -0.33499    1.21884

  1   357     -0.34085    1.24656
  1   358     -0.31858    1.13950
  1   359     -0.29134    1.00421
  1   360     -0.27932    0.94417


Fermi level: -0.29050

No gap

Forces in eV/Ang:
  0 Pd   -0.00749    0.02181    0.00425
  1 Pd   -0.01441    0.00373    0.00937
  2 Pd    0.00765   -0.00173    0.00602
  3 Pd    0.00928   -0.00401    0.02767
  4 Pd    0.01267   -0.00534    0.00980
  5 Pd    0.00705    0.00177    0.03987
  6 Au    0.01510   -0.01141   -0.01477
  7 Au    0.00843    0.00460   -0.00017
  8 Pd    0.00751    0.00753    0.02751
  9 Pd   -0.00683    0.01232    0.02011
 10 Pd   -0.01842   -0.00568    0.00229
 11 Pd    0.01040    0.01633   -0.01351
 12 Pd    0.00465    0.01288    0.00687
 13 Pd   -0.00775    0.00002    0.00402
 14 Pd    0.00577    0.00316   -0.00134
 15 Pd   -0.00470   -0.00362   -0.00705
 16 Pd    0.00968   -0.00214    0.00965
 17 Pd   -0.00975    0.00910    0.00763
 18 Pd    0.00619    0.01245   -0.02177
 19 Au   -0.00423    0.00934    0.01354
 20 Pd    0.00091    0.00006   -0.01134
 21 Au    0.00266    0.00061    0.00851
 22 Pd   -0.01637   -0.01407   -0.01259
 23 Pd   -0.00432    0.01090   -0.00109
 24 Pd   -0.00336   -0.01206   -0.03120
 25 Au   -0.00068    0.00613    0.01005
 26 Pd   -0.00106   -0.01225   -0.00202
 27 Pd    0.00546   -0.00359   -0.01608
 28 Pd    0.00635   -0.00665    0.00073
 29 Au    0.00800   -0.01010   -0.03029
 30 Pd   -0.00510   -0.01128   -0.00191
 31 Pd    0.02429   -0.01045   -0.01970
 32 Au   -0.01083   -0.00082    0.00995
 33 Pd   -0.01546    0.00690    0.01294
 34 Au    0.00241   -0.00363   -0.03218
 35 Au   -0.00894    0.00440   -0.01534
 36 Pd    0.00572   -0.01790   -0.00965
 37 Pd   -0.00502    0.00276   -0.00015
 38 Pd   -0.00632   -0.00769   -0.01416
 39 Pd    0.00455    0.00030   -0.01528
 40 Pd   -0.00811   -0.00306   -0.00694
 41 Au   -0.00139    0.00431    0.00992
 42 Pd   -0.01782   -0.00620    0.00581
 43 Pd   -0.00826   -0.00278   -0.03644
 44 Pd   -0.00031    0.00292   -0.00377
 45 Pd    0.00137    0.00146   -0.02547
 46 Pd    0.00735    0.00656    0.00576
 47 Pd    0.01054   -0.00188   -0.00940

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.560    34.560   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.789   121.789   1.3% ||
Hamiltonian:                                21.505     0.090   0.0% |
 Atomic:                                     5.805     4.678   0.0% |
  XC Correction:                             1.127     1.127   0.0% |
 Calculate atomic Hamiltonians:             10.164    10.164   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 5.337     5.337   0.1% |
LCAO initialization:                       103.918     0.320   0.0% |
 LCAO eigensolver:                           6.352     0.001   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.192     0.192   0.0% |
  Orbital Layouts:                           0.396     0.396   0.0% |
  Potential matrix:                          5.640     5.640   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              95.977    95.977   1.0% |
 Set positions (LCAO WFS):                   1.270     0.276   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.690     0.690   0.0% |
  ST tci:                                    0.240     0.240   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.714     0.714   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                9266.262   591.578   6.2% |-|
 Davidson:                                7528.858  1372.304  14.3% |-----|
  Apply H:                                 781.663   766.626   8.0% |--|
   HMM T:                                   15.037    15.037   0.2% |
  Subspace diag:                          1300.153     0.052   0.0% |
   calc_h_matrix:                          976.855   221.436   2.3% ||
    Apply H:                               755.419   739.452   7.7% |--|
     HMM T:                                 15.967    15.967   0.2% |
   diagonalize:                             22.559    22.559   0.2% |
   rotate_psi:                             300.687   300.687   3.1% ||
  calc. matrices:                         2880.443  1333.208  13.9% |-----|
   Apply H:                               1547.235  1517.404  15.8% |-----|
    HMM T:                                  29.830    29.830   0.3% |
  diagonalize:                             660.334   660.334   6.9% |--|
  rotate_psi:                              533.961   533.961   5.6% |-|
 Density:                                  724.220     0.008   0.0% |
  Atomic density matrices:                   1.569     1.569   0.0% |
  Mix:                                     276.195   276.195   2.9% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          446.338   446.331   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              393.954     2.112   0.0% |
  Atomic:                                   66.651    44.382   0.5% |
   XC Correction:                           22.268    22.268   0.2% |
  Calculate atomic Hamiltonians:           217.656   217.656   2.3% ||
  Communicate:                               0.425     0.425   0.0% |
  Poisson:                                   1.063     1.063   0.0% |
  XC 3D grid:                              106.048   106.048   1.1% |
 Orthonormalize:                            27.651     0.003   0.0% |
  calc_s_matrix:                             5.013     5.013   0.1% |
  inverse-cholesky:                          0.411     0.411   0.0% |
  projections:                              15.261    15.261   0.2% |
  rotate_psi_s:                              6.964     6.964   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      44.183    44.183   0.5% |
-------------------------------------------------------------------
Total:                                              9592.976 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 23:44:52 2023
