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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 09:49:32 2023
Arch:   x86_64
Pid:    75687
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: -10760468.648328

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: 224.50 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 09:52:21  -177.025209
iter:   2 09:53:18  -164.688302  -1.32  -1.20
iter:   3 09:54:16  -162.365232  -1.45  -1.27
iter:   4 09:55:14  -194.664194  -0.84  -1.30
iter:   5 09:56:23  -156.490861  -0.78  -1.27
iter:   6 09:57:43  -142.967596  -1.73  -1.71
iter:   7 09:59:04  -139.565751  -1.94  -1.80
iter:   8 10:00:24  -139.712429  -2.36  -1.83
iter:   9 10:01:44  -138.340546  -2.10  -1.91
iter:  10 10:03:04  -137.640322  -2.59  -2.03
iter:  11 10:04:25  -137.282354  -2.99  -2.11
iter:  12 10:05:45  -137.114693  -3.08  -2.15
iter:  13 10:07:06  -136.985424c -2.96  -2.24
iter:  14 10:08:26  -137.030595c -3.23  -2.38
iter:  15 10:09:47  -136.903424c -3.46  -2.42
iter:  16 10:11:07  -136.884045c -3.71  -2.61
iter:  17 10:12:28  -136.877867c -3.78  -2.67
iter:  18 10:13:49  -136.891522c -3.94  -2.76
iter:  19 10:15:09  -136.858931c -4.21  -2.74
iter:  20 10:16:30  -136.855649c -4.60  -2.92
iter:  21 10:17:51  -136.856510c -4.73  -2.96
iter:  22 10:19:11  -136.852962c -4.56  -3.02
iter:  23 10:20:32  -136.853575c -5.35  -3.12
iter:  24 10:21:52  -136.853780c -4.89  -3.17
iter:  25 10:23:08  -136.853441c -5.07  -3.20
iter:  26 10:24:18  -136.853875c -5.12  -3.34
iter:  27 10:25:32  -136.853479c -5.58  -3.52
iter:  28 10:26:48  -136.852598c -5.64  -3.50
iter:  29 10:28:00  -136.852230c -5.83  -3.79
iter:  30 10:29:16  -136.852070c -5.99  -3.89
iter:  31 10:30:33  -136.851975c -6.38  -3.94
iter:  32 10:31:40  -136.851904c -6.54  -4.01c
iter:  33 10:32:56  -136.852127c -6.95  -4.09c
iter:  34 10:34:14  -136.851866c -6.87  -4.05c
iter:  35 10:35:33  -136.851945c -7.03  -4.13c
iter:  36 10:36:51  -136.851956c -7.28  -4.24c
iter:  37 10:38:10  -136.852006c -7.11  -4.32c
iter:  38 10:39:29  -136.852024c -7.15  -4.51c
iter:  39 10:40:47  -136.851980c -7.89c -4.71c

Converged after 39 iterations.

Dipole moment: (-159.017749, -2.339540, -0.096697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -225.417968
Potential:      +28.186042
External:        +0.000000
XC:             +64.882035
Entropy (-ST):   -2.545281
Local:           -3.229448
--------------------------
Free energy:   -138.124620
Extrapolated:  -136.851980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39704    1.56457
  0   355     -0.37425    1.48201
  0   356     -0.36090    1.42914
  0   357     -0.33186    1.30372

  1   354     -0.32474    1.27108
  1   355     -0.31336    1.21758
  1   356     -0.28803    1.09423
  1   357     -0.27095    1.00909


Fermi level: -0.26913

No gap

Forces in eV/Ang:
  0 Pd    0.00349   -0.17285    0.31551
  1 Pd    0.19869   -0.05341    0.19935
  2 Pd   -0.24173   -0.00331   -0.09401
  3 Pd    0.05710    0.11383   -0.00135
  4 Au    0.11949    0.22494   -1.06140
  5 Pd   -0.32768   -0.16867   -0.47330
  6 Pd    0.15553    0.28246   -0.24750
  7 Au   -0.07809   -0.25539   -0.28418
  8 Pd   -0.06089   -0.10902   -0.14109
  9 Au    0.33802   -0.00594   -0.14736
 10 Au   -0.15792   -0.20921    0.49883
 11 Pd    0.04903   -0.17268    0.12255
 12 Pd   -0.11192    0.06556    0.00914
 13 Pd   -0.17549   -0.16679    0.09369
 14 Pd    0.33984    0.07529   -0.08107
 15 Pd   -0.02908    0.06267    0.25224
 16 Pd   -0.04230   -0.19898    0.05142
 17 Pd   -0.04206    0.02561   -0.12134
 18 Pd   -0.20220   -0.19120    0.23999
 19 Au    0.09515   -0.03593    0.65290
 20 Au    0.06980   -0.02554    0.62168
 21 Pd    0.10231    0.07528   -0.04885
 22 Pd    0.01104   -0.03928   -0.39710
 23 Au   -0.14714   -0.11514    0.05337
 24 Pd    0.10843   -0.05340    0.48878
 25 Pd    0.07034   -0.04355    0.44994
 26 Pd    0.01898   -0.14109   -0.08641
 27 Pd   -0.04199    0.17549   -0.08732
 28 Pd    0.08532   -0.05976   -0.32442
 29 Pd    0.06493    0.15851   -0.28506
 30 Pd   -0.20809    0.04911   -0.13399
 31 Pd   -0.17990    0.09259   -0.27248
 32 Pd    0.05834   -0.22278   -0.09101
 33 Au   -0.16608    0.32011    0.05978
 34 Pd    0.12113   -0.09412   -0.04486
 35 Pd    0.16138    0.21353    0.22195
 36 Pd    0.00103    0.23839    0.00911
 37 Au    0.04040    0.12811   -0.26889
 38 Pd   -0.13722   -0.00808    0.10321
 39 Au   -0.21491   -0.21375   -0.00830
 40 Pd    0.04103    0.09234    0.03651
 41 Pd    0.36132   -0.14950    0.03032
 42 Pd    0.23326    0.18401    0.32851
 43 Pd    0.01443   -0.08211    0.20736
 44 Pd   -0.21447    0.17756   -0.20496
 45 Pd   -0.16700   -0.03314   -0.01224
 46 Au   -0.01369    0.23085    0.18962
 47 Pd    0.04113    0.03807   -0.34204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281235   -0.017285   10.031551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095941    2.193304   10.019935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563933    4.030518   10.809986    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798631    1.843587   10.819252    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.292835    3.686902   11.532633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452932    1.448896   11.591443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.989218    3.326213   12.433410    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.170670    1.073784   12.429742    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684425    2.920624   13.263437    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.929129    0.732288   13.262810    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367501    2.544164   14.146816    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593010    0.349173   14.109188    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064880    2.205201   14.917234    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263337   -0.016679   14.925689    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826904    1.839733   15.727599    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585198    4.037116   15.760931    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481470    1.445866   16.560235    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276680    3.666969   16.542959    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.158259    1.080203   17.398479    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983180    3.294374   17.439769    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902308    0.730328   18.256034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700744    2.939055   18.188982    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589211    0.362513   18.973543    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368579    2.553572   19.018590    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882101    4.391950   10.048878    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673478    6.591580   10.044994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180377    8.414030   10.810746    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379093    6.247043   10.810654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879790    8.055723   11.606331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082565    5.878905   11.610268    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543228    7.700168   12.444761    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750862    5.505871   12.430912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286720    7.306538   13.268445    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469092    5.162183   13.283525    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985778    6.952964   14.092447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194617    4.785084   14.119128    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666547    6.619774   14.917231    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875298    4.410101   14.889430    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369571    6.228686   15.746028    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.156988    8.406765   15.734876    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080175    5.872288   16.558744    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907390    8.046749   16.558125    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792177    5.515013   17.407330    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565480    7.687047   17.395215    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464252    5.147928   18.173370    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264186    7.325503   18.192642    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177110    4.786816   19.032215    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977778    6.966183   18.979049    ( 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 10:42:44  -147.009578  -1.32
iter:   2 10:44:02  -176.435160  -1.20  -1.77
iter:   3 10:45:03  -140.680216  -1.67  -1.48
iter:   4 10:46:01  -138.048811  -2.32  -2.05
iter:   5 10:46:59  -137.592458  -2.91  -2.32
iter:   6 10:47:57  -137.510483  -3.29  -2.41
iter:   7 10:48:54  -137.340153c -3.09  -2.46
iter:   8 10:49:52  -137.265277c -4.05  -2.62
iter:   9 10:50:50  -137.238707c -3.66  -2.75
iter:  10 10:51:52  -137.235307c -4.11  -2.92
iter:  11 10:53:16  -137.230668c -4.75  -3.01
iter:  12 10:54:42  -137.231032c -4.62  -3.07
iter:  13 10:56:21  -137.234887c -4.90  -3.09
iter:  14 10:57:47  -137.226532c -4.55  -3.12
iter:  15 10:59:14  -137.226897c -5.14  -3.40
iter:  16 11:00:40  -137.225922c -5.34  -3.52
iter:  17 11:02:06  -137.225772c -5.23  -3.63
iter:  18 11:03:33  -137.225579c -5.60  -3.70
iter:  19 11:04:59  -137.224989c -5.83  -3.80
iter:  20 11:06:25  -137.225291c -6.24  -3.74
iter:  21 11:07:51  -137.224908c -6.36  -3.89
iter:  22 11:09:18  -137.224754c -6.38  -4.10c
iter:  23 11:10:44  -137.224783c -6.71  -4.20c
iter:  24 11:12:10  -137.224764c -6.99  -4.29c
iter:  25 11:13:36  -137.224889c -6.79  -4.34c
iter:  26 11:15:02  -137.224898c -7.22  -4.58c
iter:  27 11:16:29  -137.224969c -7.47c -4.69c

Converged after 27 iterations.

Dipole moment: (-156.797188, -1.340654, -0.094444) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -232.320625
Potential:      +33.747822
External:        +0.000000
XC:             +65.874154
Entropy (-ST):   -2.542026
Local:           -3.255306
--------------------------
Free energy:   -138.495982
Extrapolated:  -137.224969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40502    1.56369
  0   355     -0.38248    1.48196
  0   356     -0.36584    1.41558
  0   357     -0.33561    1.28323

  1   354     -0.33104    1.26208
  1   355     -0.31783    1.19957
  1   356     -0.29550    1.09038
  1   357     -0.27721    0.99917


Fermi level: -0.27737

No gap

Forces in eV/Ang:
  0 Pd   -0.01650   -0.11167    0.04616
  1 Pd    0.20326   -0.10840    0.03356
  2 Pd    0.00014   -0.00681   -0.00181
  3 Pd    0.01300   -0.03319   -0.10488
  4 Au   -0.12638    0.05358   -0.31757
  5 Pd   -0.07839    0.04779   -0.19007
  6 Pd   -0.14844    0.02120    0.02627
  7 Au   -0.08268    0.14424    0.13524
  8 Pd    0.14916    0.05100   -0.04940
  9 Au   -0.03172   -0.05310   -0.00406
 10 Au   -0.00562    0.08814   -0.30435
 11 Pd    0.01375   -0.08131   -0.06366
 12 Pd    0.08439   -0.02625   -0.00865
 13 Pd    0.01029   -0.09108   -0.02602
 14 Pd   -0.04654   -0.03023    0.08388
 15 Pd   -0.08201    0.08418    0.01464
 16 Pd    0.02035   -0.10077    0.10565
 17 Pd    0.09267    0.02632    0.16688
 18 Pd   -0.01517   -0.06465    0.14920
 19 Au    0.05982   -0.02298    0.24690
 20 Au   -0.04683   -0.00780    0.17784
 21 Pd    0.03026    0.03780    0.01241
 22 Pd    0.03699   -0.03936   -0.17610
 23 Au   -0.03510    0.06693    0.00029
 24 Pd    0.03908   -0.01446    0.12278
 25 Pd    0.05050   -0.03247    0.15188
 26 Pd    0.09542   -0.06900   -0.08271
 27 Pd   -0.01618    0.05087   -0.06130
 28 Pd   -0.03783    0.01835   -0.24645
 29 Pd   -0.02770    0.12686   -0.19273
 30 Pd   -0.12745    0.07083    0.06650
 31 Pd   -0.03131    0.09776    0.01401
 32 Pd    0.07116   -0.02332   -0.05147
 33 Au    0.03330   -0.17368   -0.04901
 34 Pd    0.04266    0.06617   -0.06228
 35 Pd   -0.10454   -0.04236   -0.11887
 36 Pd   -0.02489    0.00622    0.00572
 37 Au    0.08393   -0.03768    0.14142
 38 Pd   -0.08396   -0.04168    0.02675
 39 Au    0.06972    0.13016    0.03026
 40 Pd    0.10977   -0.07482    0.05654
 41 Pd   -0.02364   -0.02474   -0.05997
 42 Pd    0.03497    0.00748    0.14250
 43 Pd    0.05861   -0.03729    0.19751
 44 Pd   -0.00132    0.02922    0.01582
 45 Pd   -0.07785    0.00668    0.04789
 46 Au   -0.14565    0.10665    0.07230
 47 Pd    0.01682    0.00917   -0.18318

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279356   -0.034662   10.044519    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124823    2.179146   10.028650    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558220    4.029630   10.807542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801530    1.842338   10.806747    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280638    3.698606   11.469708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435842    1.450582   11.557621    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975252    3.335430   12.430668    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158987    1.084883   12.439088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700720    2.924105   13.254218    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.933369    0.725833   13.258834    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363089    2.549687   14.122446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595808    0.335410   14.104523    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072262    2.203633   14.916422    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260401   -0.031464   14.924815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.829425    1.837922   15.735652    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574756    4.048613   15.768650    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482887    1.429166   16.574018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286703    3.670706   16.559929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.151662    1.067982   17.421910    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992549    3.290790   17.484608    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898393    0.728795   18.291919    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706767    2.945334   18.189299    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593871    0.356901   18.943189    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.360917    2.558802   19.019890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889319    4.388964   10.075065    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681151    6.586686   10.073721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192175    8.402480   10.798861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376174    6.257252   10.801295    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877313    8.056488   11.569333    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080810    5.897749   11.580591    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523139    7.709756   12.449493    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742875    5.519692   12.426119    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296565    7.298485   13.260167    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469115    5.149116   13.279114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993723    6.958602   14.083977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186010    4.785107   14.110253    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663611    6.626164   14.918127    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886237    4.408656   14.899875    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356334    6.223538   15.751656    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.160185    8.417177   15.738278    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094202    5.865579   16.566333    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913143    8.040263   16.551712    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801865    5.520265   17.432064    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572792    7.680666   17.423618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459012    5.155611   18.170393    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250970    7.325511   18.198047    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159464    4.804971   19.045307    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980754    6.968176   18.949157    ( 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 11:18:37  -140.412336  -1.79
iter:   2 11:20:04  -138.578416  -1.98  -2.01
iter:   3 11:21:30  -139.207309  -2.66  -2.28
iter:   4 11:22:57  -137.471436  -3.10  -2.10
iter:   5 11:24:20  -137.386039  -3.80  -2.62
iter:   6 11:25:34  -137.359191c -3.90  -2.81
iter:   7 11:26:54  -137.349346c -4.37  -2.92
iter:   8 11:28:15  -137.343740c -4.22  -3.04
iter:   9 11:29:36  -137.341873c -4.66  -3.20
iter:  10 11:30:58  -137.343729c -4.90  -3.30
iter:  11 11:32:19  -137.342463c -5.18  -3.38
iter:  12 11:33:40  -137.341424c -5.24  -3.37
iter:  13 11:35:00  -137.341340c -5.64  -3.63
iter:  14 11:36:20  -137.340919c -5.60  -3.72
iter:  15 11:37:40  -137.340662c -6.04  -3.85
iter:  16 11:39:02  -137.340768c -6.03  -3.96
iter:  17 11:40:24  -137.340471c -6.32  -4.04c
iter:  18 11:41:45  -137.340588c -6.64  -3.90
iter:  19 11:43:09  -137.340520c -6.72  -4.17c
iter:  20 11:44:30  -137.340472c -6.87  -4.29c
iter:  21 11:45:52  -137.340432c -7.04  -4.38c
iter:  22 11:47:12  -137.340486c -7.46c -4.48c

Converged after 22 iterations.

Dipole moment: (-155.355951, 0.077325, -0.092970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -236.360879
Potential:      +36.984044
External:        +0.000000
XC:             +66.556902
Entropy (-ST):   -2.530791
Local:           -3.255156
--------------------------
Free energy:   -138.605881
Extrapolated:  -137.340486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41067    1.55479
  0   355     -0.39011    1.47961
  0   356     -0.37035    1.40003
  0   357     -0.34269    1.27785

  1   354     -0.33981    1.26453
  1   355     -0.32213    1.18055
  1   356     -0.30358    1.08960
  1   357     -0.28401    0.99195


Fermi level: -0.28561

No gap

Forces in eV/Ang:
  0 Pd    0.02197   -0.01559    0.03820
  1 Pd    0.10901   -0.11948    0.02657
  2 Pd    0.02224    0.00989   -0.01891
  3 Pd   -0.01542   -0.04759   -0.02904
  4 Au   -0.02846   -0.00911   -0.19553
  5 Pd    0.01701    0.02928   -0.10708
  6 Pd   -0.08866    0.00098    0.12249
  7 Au   -0.02062    0.06764    0.03324
  8 Pd   -0.05146   -0.01236   -0.00274
  9 Au   -0.02941    0.04254   -0.05423
 10 Au    0.03303    0.01274   -0.04377
 11 Pd   -0.01312    0.08277   -0.07324
 12 Pd    0.01040    0.02764    0.08204
 13 Pd    0.04704    0.03157    0.01888
 14 Pd   -0.03510   -0.02999    0.06301
 15 Pd    0.04400   -0.04141   -0.03623
 16 Pd    0.09568    0.05229   -0.13699
 17 Pd    0.05225   -0.06397    0.00907
 18 Pd    0.03592    0.00925    0.05468
 19 Au   -0.01763   -0.00601    0.12430
 20 Au   -0.05362    0.00823    0.05366
 21 Pd    0.00395   -0.00310    0.03295
 22 Pd    0.00983   -0.02716   -0.01074
 23 Au   -0.00199    0.08019    0.02188
 24 Pd    0.00723   -0.00320   -0.00421
 25 Pd    0.03611   -0.03183   -0.00815
 26 Pd    0.00297    0.04145   -0.02630
 27 Pd   -0.01446    0.01322    0.00428
 28 Pd   -0.06402    0.06535   -0.14903
 29 Pd   -0.03159    0.00748   -0.09996
 30 Pd    0.02381    0.01934    0.10502
 31 Pd   -0.02303    0.00465    0.16554
 32 Pd   -0.01805    0.03681   -0.01457
 33 Au    0.01708    0.00191   -0.07260
 34 Pd   -0.03373   -0.02324   -0.03582
 35 Pd   -0.00408   -0.04640   -0.07400
 36 Pd    0.00560   -0.08269    0.03102
 37 Au   -0.02940   -0.03871    0.08718
 38 Pd    0.05186    0.00509   -0.02422
 39 Au    0.04304    0.01006    0.07320
 40 Pd    0.01065   -0.06669   -0.05580
 41 Pd   -0.07588    0.00383   -0.09592
 42 Pd   -0.01018   -0.02500    0.05874
 43 Pd    0.02030   -0.02063    0.08515
 44 Pd    0.03395   -0.02722    0.09290
 45 Pd    0.01584    0.02274    0.00462
 46 Au   -0.10024    0.05971    0.05537
 47 Pd   -0.01157   -0.00142   -0.03974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281705   -0.044551   10.057166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151792    2.157322   10.037159    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557060    4.030628   10.803259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800976    1.836416   10.798292    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273441    3.703556   11.411108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429126    1.453682   11.526713    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959541    3.341370   12.444173    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151295    1.095820   12.444457    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699024    2.922708   13.249288    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.933876    0.729255   13.248720    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364607    2.551554   14.112149    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595459    0.340213   14.093959    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075338    2.207413   14.927383    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264200   -0.033949   14.927902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.828556    1.833855   15.746406    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576740    4.047656   15.768720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496049    1.428530   16.560767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297043    3.663563   16.566182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.152396    1.063163   17.439890    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994353    3.288368   17.523403    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890304    0.729139   18.317606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710372    2.947831   18.193468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596980    0.350841   18.927317    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356594    2.570580   19.023808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893853    4.386985   10.088215    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689445    6.580211   10.086902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196983    8.402730   10.790250    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372786    6.264269   10.797746    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868461    8.065133   11.532889    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076453    5.906933   11.553807    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517330    7.716265   12.464306    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735281    5.526105   12.444530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298158    7.298636   13.254406    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469980    5.147517   13.268173    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993054    6.956629   14.075662    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183792    4.780686   14.098954    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663329    6.619306   14.922754    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886518    4.404000   14.913118    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357429    6.222312   15.751291    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.165292    8.420395   15.749392    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101051    5.854907   16.561782    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908071    8.037134   16.536618    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806020    5.520373   17.451846    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578308    7.674839   17.447242    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459857    5.156234   18.180162    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.246906    7.328317   18.200508    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.139360    4.821660   19.059224    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980610    6.969036   18.929991    ( 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 11:48:40  -138.541150  -2.13
iter:   2 11:49:41  -141.798597  -2.20  -2.20
iter:   3 11:50:41  -138.620523  -2.48  -1.99
iter:   4 11:51:42  -137.444227  -3.34  -2.25
iter:   5 11:52:43  -137.423667  -3.78  -2.91
iter:   6 11:53:44  -137.405215c -4.31  -2.93
iter:   7 11:54:45  -137.400492c -4.47  -3.14
iter:   8 11:56:12  -137.400058c -4.74  -3.28
iter:   9 11:57:40  -137.400611c -5.04  -3.36
iter:  10 11:59:08  -137.400670c -5.29  -3.36
iter:  11 12:00:35  -137.398109c -5.14  -3.41
iter:  12 12:02:03  -137.397986c -5.62  -3.72
iter:  13 12:03:30  -137.398176c -5.79  -3.80
iter:  14 12:04:57  -137.397720c -6.08  -3.95
iter:  15 12:06:25  -137.398058c -6.23  -4.03c
iter:  16 12:07:52  -137.397723c -6.43  -4.03c
iter:  17 12:09:20  -137.397708c -6.53  -4.06c
iter:  18 12:10:48  -137.397630c -6.83  -4.28c
iter:  19 12:12:16  -137.397566c -7.08  -4.40c
iter:  20 12:13:44  -137.397608c -7.10  -4.50c
iter:  21 12:15:12  -137.397618c -7.41c -4.67c

Converged after 21 iterations.

Dipole moment: (-154.467578, 0.904953, -0.089156) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.349417
Potential:      +40.230157
External:        +0.000000
XC:             +67.221435
Entropy (-ST):   -2.518495
Local:           -3.240544
--------------------------
Free energy:   -138.656866
Extrapolated:  -137.397618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41944    1.55152
  0   355     -0.39868    1.47518
  0   356     -0.37575    1.38175
  0   357     -0.35357    1.28324

  1   354     -0.35018    1.26756
  1   355     -0.33086    1.17578
  1   356     -0.31287    1.08749
  1   357     -0.29417    0.99417


Fermi level: -0.29533

No gap

Forces in eV/Ang:
  0 Pd    0.02267    0.02928    0.00133
  1 Pd    0.01971   -0.05018   -0.00195
  2 Pd   -0.01152    0.00570   -0.01599
  3 Pd    0.01175    0.01890   -0.01442
  4 Au    0.04808   -0.05154   -0.08925
  5 Pd    0.05287    0.02089   -0.03363
  6 Pd   -0.04365    0.00595    0.05244
  7 Au    0.00629    0.03811    0.01070
  8 Pd   -0.06408    0.00637    0.01199
  9 Au   -0.05829    0.01684    0.02812
 10 Au    0.02794    0.04235   -0.04205
 11 Pd   -0.02792    0.05182   -0.06008
 12 Pd    0.00271   -0.00769    0.08934
 13 Pd    0.04442    0.03184    0.04587
 14 Pd   -0.02292   -0.01382    0.03972
 15 Pd    0.07192   -0.04884   -0.02957
 16 Pd    0.04217    0.03910   -0.06181
 17 Pd    0.02523   -0.02268   -0.01732
 18 Pd    0.01726    0.03723    0.02557
 19 Au   -0.05235    0.03024    0.06066
 20 Au   -0.00065    0.01252    0.01435
 21 Pd    0.00592   -0.04819    0.01868
 22 Pd   -0.00805    0.01926   -0.00462
 23 Au   -0.00102    0.01479    0.00614
 24 Pd   -0.00616   -0.00979   -0.00249
 25 Pd    0.00059   -0.01872   -0.02023
 26 Pd   -0.05168    0.02813   -0.01140
 27 Pd    0.00940   -0.00716    0.00692
 28 Pd    0.00703    0.00304   -0.04465
 29 Pd   -0.01472   -0.04826   -0.02804
 30 Pd    0.01933    0.00594    0.05275
 31 Pd   -0.01801   -0.01732    0.07701
 32 Pd   -0.01300    0.05885    0.02179
 33 Au    0.03074    0.00269   -0.02972
 34 Pd   -0.06469    0.00559   -0.04402
 35 Pd   -0.01673   -0.01491   -0.05581
 36 Pd    0.02533   -0.03022    0.05721
 37 Au   -0.03283   -0.05119    0.08909
 38 Pd    0.06661   -0.01590   -0.03010
 39 Au    0.02097   -0.01446   -0.00514
 40 Pd   -0.05198   -0.06078   -0.04179
 41 Pd   -0.00850    0.03313   -0.05227
 42 Pd   -0.00697   -0.03541   -0.00341
 43 Pd   -0.01870    0.00373   -0.01860
 44 Pd    0.01953   -0.03066    0.04816
 45 Pd    0.04526    0.01151    0.00506
 46 Au   -0.02299    0.02742    0.02228
 47 Pd   -0.03004   -0.00050    0.02594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285458   -0.046134   10.063724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167381    2.141315   10.041116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553543    4.031611   10.799060    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803166    1.837634   10.791771    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276927    3.699647   11.368814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431639    1.457545   11.506513    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946749    3.346054   12.454788    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148029    1.105751   12.448386    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691433    2.923562   13.247894    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.926788    0.731692   13.249088    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368134    2.558785   14.100271    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591756    0.346708   14.081567    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077521    2.207235   14.943688    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271020   -0.032637   14.935693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826087    1.830536   15.756450    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586301    4.042073   15.766144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506175    1.431068   16.550123    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305214    3.658820   16.567773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.153659    1.064971   17.453050    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988764    3.291543   17.552025    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887469    0.730801   18.334133    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713466    2.942521   18.197364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597422    0.351022   18.916409    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353663    2.576667   19.026158    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895610    4.384369   10.096847    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693252    6.574715   10.093210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192547    8.404833   10.784034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372671    6.267209   10.796088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866821    8.068005   11.509328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072902    5.905686   11.536700    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.514901    7.720622   12.476787    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728766    5.527740   12.459808    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298367    7.305658   13.254506    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474425    5.146140   13.260096    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984761    6.957582   14.065304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179683    4.777717   14.086556    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666564    6.614437   14.932754    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883531    4.395123   14.931167    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365252    6.218759   15.747832    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.169866    8.420299   15.752279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097551    5.841985   16.555558    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907130    8.039814   16.523620    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808234    5.516386   17.461606    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578268    7.672549   17.456119    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461676    5.153470   18.189146    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250023    7.330748   18.202786    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.127432    4.833873   19.068990    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976658    6.969609   18.922915    ( 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 12:17:21  -137.890897  -2.39
iter:   2 12:18:49  -138.132491  -2.68  -2.41
iter:   3 12:20:17  -138.460896  -2.96  -2.36
iter:   4 12:21:45  -137.434157  -3.56  -2.25
iter:   5 12:23:13  -137.430950  -4.35  -3.13
iter:   6 12:24:41  -137.425961c -4.58  -3.17
iter:   7 12:26:10  -137.423473c -4.72  -3.30
iter:   8 12:27:33  -137.422783c -5.20  -3.45
iter:   9 12:28:52  -137.423526c -5.24  -3.55
iter:  10 12:30:08  -137.425755c -5.36  -3.46
iter:  11 12:31:29  -137.422239c -5.64  -3.51
iter:  12 12:33:04  -137.422368c -6.09  -3.89
iter:  13 12:34:57  -137.422090c -6.24  -3.98
iter:  14 12:36:24  -137.422083c -6.15  -4.08c
iter:  15 12:37:46  -137.422032c -6.67  -4.24c
iter:  16 12:39:10  -137.421793c -6.69  -4.32c
iter:  17 12:40:32  -137.422012c -7.14  -4.29c
iter:  18 12:41:56  -137.421882c -7.20  -4.35c
iter:  19 12:43:17  -137.421818c -7.30  -4.56c
iter:  20 12:44:40  -137.421863c -7.62c -4.65c

Converged after 20 iterations.

Dipole moment: (-154.513570, 1.204385, -0.085995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.880914
Potential:      +42.280816
External:        +0.000000
XC:             +67.668639
Entropy (-ST):   -2.510372
Local:           -3.235217
--------------------------
Free energy:   -138.677049
Extrapolated:  -137.421863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42705    1.55247
  0   355     -0.40469    1.47007
  0   356     -0.38062    1.37118
  0   357     -0.36237    1.28996

  1   354     -0.35765    1.26823
  1   355     -0.33775    1.17363
  1   356     -0.31992    1.08605
  1   357     -0.30143    0.99384


Fermi level: -0.30266

No gap

Forces in eV/Ang:
  0 Pd    0.00367    0.02823   -0.01165
  1 Pd   -0.01607    0.00245   -0.03835
  2 Pd    0.01029    0.00676    0.00561
  3 Pd    0.02021    0.00864    0.03131
  4 Au    0.02275   -0.02836   -0.03945
  5 Pd    0.03433    0.01408    0.00932
  6 Pd    0.01336   -0.00996    0.01509
  7 Au    0.01041   -0.00218    0.01299
  8 Pd   -0.03962    0.01224    0.01110
  9 Au   -0.02264    0.02768   -0.00745
 10 Au    0.00664    0.00408   -0.02656
 11 Pd   -0.00750    0.02588   -0.02825
 12 Pd   -0.01707   -0.01309    0.05025
 13 Pd    0.00149    0.03395    0.02790
 14 Pd   -0.00083    0.00366    0.02620
 15 Pd    0.03769   -0.02620   -0.00676
 16 Pd    0.00884    0.02159   -0.02920
 17 Pd   -0.01660   -0.00083   -0.01543
 18 Pd    0.01308    0.01082    0.01866
 19 Au   -0.01572    0.01644    0.04289
 20 Au    0.00454    0.01194   -0.01585
 21 Pd   -0.01427   -0.02583   -0.00648
 22 Pd   -0.01056    0.01788    0.00175
 23 Au    0.01048   -0.01768   -0.00084
 24 Pd   -0.01665   -0.00545   -0.00411
 25 Pd   -0.00830   -0.00093   -0.00571
 26 Pd   -0.01760   -0.00645    0.02482
 27 Pd    0.00784   -0.02561    0.01422
 28 Pd    0.00331   -0.00489    0.02038
 29 Pd   -0.00957   -0.02213    0.00423
 30 Pd    0.02266   -0.01152    0.00130
 31 Pd    0.00334   -0.02017    0.03209
 32 Pd   -0.03180    0.02976   -0.00435
 33 Au   -0.00096    0.01786   -0.02808
 34 Pd   -0.01216   -0.02173   -0.01402
 35 Pd    0.00681    0.00471   -0.02731
 36 Pd    0.00834   -0.01152    0.02160
 37 Au   -0.00911    0.00104    0.03643
 38 Pd    0.03044   -0.01493   -0.00005
 39 Au    0.00779   -0.02797    0.02636
 40 Pd   -0.03159    0.01211   -0.01017
 41 Pd    0.00048   -0.00285    0.00112
 42 Pd   -0.00685   -0.02186   -0.02525
 43 Pd    0.00080   -0.00280   -0.04799
 44 Pd   -0.00466   -0.00341   -0.01382
 45 Pd    0.01521    0.01832   -0.01835
 46 Au    0.01020   -0.00071    0.01750
 47 Pd   -0.00996    0.00215    0.01170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286579   -0.043548   10.063876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169685    2.137723   10.037279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554280    4.032644   10.798930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806132    1.838581   10.793910    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279626    3.695678   11.353621    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435998    1.460354   11.502569    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945059    3.345789   12.459160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148220    1.108227   12.451542    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685675    2.925469   13.248744    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.922461    0.735518   13.247917    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369663    2.561052   14.093082    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590193    0.350987   14.075191    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076217    2.205531   14.953206    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272610   -0.028506   14.940547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825223    1.830146   15.762235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592474    4.038080   15.764823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509568    1.433870   16.544576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305251    3.657769   16.567024    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155562    1.066296   17.458820    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986076    3.294020   17.564490    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887080    0.732592   18.336348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712399    2.938533   18.197416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596406    0.352980   18.913626    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354248    2.576167   19.026568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894073    4.383116   10.098598    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693310    6.573316   10.094490    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190088    8.404142   10.785516    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373485    6.264846   10.797264    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866492    8.068250   11.505748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070796    5.903430   11.532706    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516705    7.720402   12.479906    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727745    5.526044   12.467259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294696    7.310633   13.253602    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.475293    5.147290   13.254559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981897    6.955232   14.061217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179276    4.777416   14.080012    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668072    6.611864   14.937398    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882204    4.393369   14.940020    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370200    6.216035   15.747294    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.172169    8.417444   15.756606    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093596    5.840601   16.553268    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906656    8.039763   16.520771    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807952    5.512895   17.461211    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578778    7.671481   17.453072    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461488    5.152644   18.189389    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.252093    7.333623   18.201134    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.125417    4.836803   19.073588    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974761    6.970035   18.921909    ( 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 12:46:27  -137.471131  -3.18
iter:   2 12:47:28  -137.531553  -3.71  -2.93
iter:   3 12:48:24  -137.532679c -3.90  -2.72
iter:   4 12:49:19  -137.429907c -4.56  -2.74
iter:   5 12:50:13  -137.428494c -5.20  -3.51
iter:   6 12:51:07  -137.428083c -5.31  -3.60
iter:   7 12:52:01  -137.427436c -5.59  -3.73
iter:   8 12:52:56  -137.427414c -5.96  -3.83
iter:   9 12:53:53  -137.428734c -6.01  -3.95
iter:  10 12:54:56  -137.427328c -6.24  -3.78
iter:  11 12:56:21  -137.427514c -6.48  -4.01c
iter:  12 12:57:46  -137.427571c -6.80  -4.27c
iter:  13 12:59:10  -137.427447c -7.06  -4.35c
iter:  14 13:00:34  -137.427482c -7.08  -4.43c
iter:  15 13:02:00  -137.427539c -7.16  -4.61c
iter:  16 13:03:25  -137.427353c -7.50c -4.56c

Converged after 16 iterations.

Dipole moment: (-154.766480, 1.013404, -0.085808) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.778312
Potential:      +43.040185
External:        +0.000000
XC:             +67.797106
Entropy (-ST):   -2.508736
Local:           -3.231965
--------------------------
Free energy:   -138.681721
Extrapolated:  -137.427353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42899    1.55300
  0   355     -0.40561    1.46666
  0   356     -0.38194    1.36913
  0   357     -0.36451    1.29158

  1   354     -0.35939    1.26797
  1   355     -0.33948    1.17338
  1   356     -0.32167    1.08584
  1   357     -0.30282    0.99181


Fermi level: -0.30446

No gap

Forces in eV/Ang:
  0 Pd    0.00191    0.00832   -0.00293
  1 Pd   -0.00265    0.00188   -0.02410
  2 Pd   -0.00092    0.00243   -0.00479
  3 Pd    0.01037    0.00762    0.01700
  4 Au    0.01897   -0.01398   -0.01596
  5 Pd    0.01509    0.00051    0.01567
  6 Pd    0.00532   -0.00106   -0.00206
  7 Au    0.00800   -0.00575   -0.01122
  8 Pd   -0.00709    0.01302    0.02159
  9 Au    0.00339   -0.00646    0.02792
 10 Au   -0.00720    0.00828   -0.01711
 11 Pd   -0.00815   -0.00533   -0.00290
 12 Pd   -0.00576   -0.00269    0.03607
 13 Pd   -0.00909    0.00459    0.01246
 14 Pd   -0.00327   -0.00324    0.00454
 15 Pd    0.01077   -0.00788   -0.01037
 16 Pd   -0.00785   -0.00192   -0.00866
 17 Pd   -0.00708    0.00707   -0.00302
 18 Pd    0.00256    0.00506    0.01554
 19 Au   -0.01267    0.01678    0.02395
 20 Au    0.00991   -0.00038   -0.00703
 21 Pd    0.00069   -0.00406   -0.00410
 22 Pd   -0.00344    0.00360   -0.00591
 23 Au    0.00380   -0.01458   -0.00400
 24 Pd   -0.00522   -0.00149    0.00285
 25 Pd   -0.01142    0.00361    0.00459
 26 Pd   -0.00561   -0.00598    0.01619
 27 Pd   -0.00046   -0.00784   -0.01175
 28 Pd    0.00996   -0.00998    0.03526
 29 Pd    0.00122   -0.01636    0.01159
 30 Pd    0.00037    0.00403   -0.00739
 31 Pd   -0.00175   -0.00695    0.00104
 32 Pd   -0.01332    0.01162    0.01813
 33 Au    0.00037    0.00226    0.00762
 34 Pd    0.00074    0.00721   -0.00265
 35 Pd    0.00684    0.00171   -0.01670
 36 Pd    0.00761    0.01073   -0.00238
 37 Au   -0.00700    0.00114    0.01541
 38 Pd    0.00007   -0.00382   -0.01405
 39 Au    0.00520   -0.00329   -0.01262
 40 Pd   -0.01211    0.00630    0.01223
 41 Pd    0.01678   -0.00491    0.00546
 42 Pd   -0.00348   -0.00400   -0.01423
 43 Pd   -0.00584    0.00066   -0.03769
 44 Pd   -0.00553   -0.00014   -0.01777
 45 Pd   -0.00202   -0.00184    0.00238
 46 Au    0.00395    0.00167    0.00765
 47 Pd    0.00072    0.00518    0.00266

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.637    31.636   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.408   147.408   1.3% ||
Hamiltonian:                                20.104     0.144   0.0% |
 Atomic:                                     2.825     1.496   0.0% |
  XC Correction:                             1.328     1.328   0.0% |
 Calculate atomic Hamiltonians:             11.702    11.702   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 5.346     5.346   0.0% |
LCAO initialization:                        91.076     0.377   0.0% |
 LCAO eigensolver:                           5.950     0.001   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.388     0.388   0.0% |
  Potential matrix:                          5.433     5.433   0.0% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              83.439    83.439   0.7% |
 Set positions (LCAO WFS):                   1.310     0.286   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.709     0.709   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.596     0.596   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               11318.761   506.557   4.3% |-|
 Davidson:                                9426.533  1737.919  14.9% |-----|
  Apply H:                                 918.934   900.137   7.7% |--|
   HMM T:                                   18.797    18.797   0.2% |
  Subspace diag:                          1580.749     0.051   0.0% |
   calc_h_matrix:                         1174.252   255.142   2.2% ||
    Apply H:                               919.110   898.878   7.7% |--|
     HMM T:                                 20.233    20.233   0.2% |
   diagonalize:                             27.645    27.645   0.2% |
   rotate_psi:                             378.801   378.801   3.2% ||
  calc. matrices:                         3339.813  1482.428  12.7% |----|
   Apply H:                               1857.385  1819.038  15.6% |-----|
    HMM T:                                  38.347    38.347   0.3% |
  diagonalize:                            1182.486  1182.486  10.1% |---|
  rotate_psi:                              666.631   666.631   5.7% |-|
 Density:                                  871.155     0.011   0.0% |
  Atomic density matrices:                   3.103     3.103   0.0% |
  Mix:                                     360.195   360.195   3.1% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          507.710   507.701   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              483.546     2.779   0.0% |
  Atomic:                                   81.198    50.924   0.4% |
   XC Correction:                           30.274    30.274   0.3% |
  Calculate atomic Hamiltonians:           279.520   279.520   2.4% ||
  Communicate:                               0.484     0.484   0.0% |
  Poisson:                                   1.310     1.310   0.0% |
  XC 3D grid:                              118.256   118.256   1.0% |
 Orthonormalize:                            30.971     0.004   0.0% |
  calc_s_matrix:                             5.006     5.006   0.0% |
  inverse-cholesky:                          0.439     0.439   0.0% |
  projections:                              17.530    17.530   0.2% |
  rotate_psi_s:                              7.993     7.993   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.999    49.999   0.4% |
-------------------------------------------------------------------
Total:                                             11659.642 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 13:03:51 2023
