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

User:   lacmarco@node061.cluster
Date:   Thu Mar 23 14:17:23 2023
Arch:   x86_64
Pid:    76829
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: 222.22 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 Au     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 Au     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 14:20:58  -178.481503
iter:   2 14:22:13  -167.673251  -1.30  -1.20
iter:   3 14:23:27  -181.581640  -1.42  -1.26
iter:   4 14:24:42  -160.055426  -1.38  -1.22
iter:   5 14:25:57  -149.407989  -0.71  -1.33
iter:   6 14:27:11  -143.904768  -1.64  -1.67
iter:   7 14:28:27  -140.433222  -2.12  -1.79
iter:   8 14:29:43  -139.174757  -1.90  -1.84
iter:   9 14:31:00  -139.145424  -2.53  -1.96
iter:  10 14:32:17  -138.088880  -2.54  -1.98
iter:  11 14:33:34  -138.128152  -2.89  -2.12
iter:  12 14:34:52  -137.926415c -3.10  -2.22
iter:  13 14:36:10  -137.967509c -3.39  -2.30
iter:  14 14:37:27  -137.670636c -3.18  -2.34
iter:  15 14:38:43  -137.655383c -3.38  -2.51
iter:  16 14:39:58  -137.553104c -3.69  -2.55
iter:  17 14:41:17  -137.527059c -4.04  -2.78
iter:  18 14:42:36  -137.523076c -4.19  -2.95
iter:  19 14:43:49  -137.526699c -4.24  -3.02
iter:  20 14:45:02  -137.513198c -4.76  -3.06
iter:  21 14:46:22  -137.514163c -5.35  -3.24
iter:  22 14:47:40  -137.512242c -5.25  -3.29
iter:  23 14:48:58  -137.512601c -5.37  -3.34
iter:  24 14:50:17  -137.511719c -5.43  -3.46
iter:  25 14:51:36  -137.511871c -5.70  -3.50
iter:  26 14:52:55  -137.511533c -5.87  -3.62
iter:  27 14:54:21  -137.511884c -5.65  -3.63
iter:  28 14:55:48  -137.511286c -6.41  -3.81
iter:  29 14:57:11  -137.511437c -6.29  -3.90
iter:  30 14:58:37  -137.511062c -6.72  -3.98
iter:  31 15:00:03  -137.511400c -6.70  -4.07c
iter:  32 15:01:29  -137.511039c -6.73  -4.06c
iter:  33 15:02:54  -137.511104c -6.90  -4.25c
iter:  34 15:04:18  -137.510945c -6.85  -4.40c
iter:  35 15:05:43  -137.510993c -7.55c -4.56c

Converged after 35 iterations.

Dipole moment: (-158.261076, -0.912707, -0.009054) |e|*Ang

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

Kinetic:       -228.852819
Potential:      +26.374324
External:        +0.000000
XC:             +69.721074
Entropy (-ST):   -2.629779
Local:           -3.438682
--------------------------
Free energy:   -138.825883
Extrapolated:  -137.510993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40272    1.50689
  0   358     -0.38786    1.44965
  0   359     -0.36174    1.33958
  0   360     -0.33210    1.20258

  1   357     -0.33645    1.22336
  1   358     -0.31689    1.12867
  1   359     -0.30276    1.05865
  1   360     -0.28123    0.95114


Fermi level: -0.29101

No gap

Forces in eV/Ang:
  0 Pd   -0.01897   -0.12104    0.44959
  1 Au   -0.01167   -0.04357   -0.04805
  2 Pd   -0.05171    0.03894    0.13324
  3 Pd    0.16215   -0.00827    0.18899
  4 Pd   -0.19161    0.04116   -0.31395
  5 Pd   -0.12935   -0.04898   -0.36127
  6 Pd    0.01772   -0.04974   -0.05154
  7 Pd    0.00888   -0.06448   -0.17212
  8 Pd    0.05534   -0.05286   -0.28914
  9 Pd    0.04481   -0.09135   -0.13693
 10 Au   -0.03517    0.22543   -0.02977
 11 Pd   -0.17202   -0.19849   -0.09557
 12 Pd   -0.00089   -0.00391   -0.08785
 13 Au    0.05246   -0.19402    0.00352
 14 Au    0.09939   -0.08180   -0.16134
 15 Pd    0.16321    0.23565    0.10053
 16 Pd    0.09758   -0.00301    0.37354
 17 Pd   -0.03376   -0.14770    0.23360
 18 Pd   -0.11865    0.17879    0.33842
 19 Pd   -0.11924   -0.09751    0.48057
 20 Au   -0.14095    0.37524    0.55740
 21 Pd    0.16184    0.12472    0.00955
 22 Pd    0.12515    0.05562   -0.33724
 23 Pd   -0.08279    0.08163   -0.51233
 24 Pd    0.20458   -0.04580    0.33938
 25 Pd    0.09704   -0.03281    0.47261
 26 Pd   -0.01369   -0.02922    0.10911
 27 Pd   -0.17673    0.06571    0.09909
 28 Pd    0.08178    0.16272   -0.22176
 29 Au   -0.04146    0.07120   -0.61904
 30 Pd   -0.09554   -0.05730   -0.24135
 31 Pd    0.16724    0.08187   -0.17282
 32 Pd    0.02997   -0.04312    0.00491
 33 Pd   -0.02021    0.08901   -0.05213
 34 Pd    0.04462    0.26460    0.02095
 35 Pd   -0.18496    0.01850    0.03413
 36 Pd    0.02296   -0.00314   -0.10507
 37 Au    0.08192    0.09200   -0.22501
 38 Pd   -0.22786   -0.14968   -0.19089
 39 Pd   -0.08415    0.05815   -0.42155
 40 Au    0.00222   -0.25577   -0.15440
 41 Pd    0.43994   -0.06721   -0.13761
 42 Pd    0.35201   -0.03695    0.39750
 43 Pd   -0.11506   -0.04855    0.29892
 44 Pd   -0.06665   -0.11965   -0.13240
 45 Au   -0.59909    0.08982    0.49669
 46 Pd   -0.12213   -0.18055   -0.23350
 47 Au    0.34097   -0.07384    0.34770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278988   -0.012104   10.044959    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074905    2.194288    9.995195    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582936    4.034744   10.832711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809135    1.831377   10.838286    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261725    3.668524   11.607378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472765    1.460866   11.602646    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975438    3.292993   12.453006    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179367    1.092874   12.440948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696047    2.926241   13.248633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899808    0.723747   13.263854    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379776    2.587629   14.093956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570905    0.346592   14.087376    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075983    2.198254   14.907534    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286132   -0.019402   14.916671    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802859    1.824024   15.719572    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604428    4.054414   15.745759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495458    1.465463   16.592447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277510    3.649638   16.578452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166614    1.117202   17.408322    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961741    3.288217   17.422536    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881232    0.770406   18.249606    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706697    2.943999   18.194821    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600621    0.372002   18.979529    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375014    2.573249   18.962020    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891716    4.392710   10.033938    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676149    6.592654   10.047261    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177110    8.425217   10.830297    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365619    6.236065   10.829296    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879436    8.077970   11.616597    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071926    5.870173   11.576870    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554483    7.689528   12.434025    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785575    5.504799   12.440877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283883    7.324505   13.278038    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483679    5.139073   13.272333    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978127    6.988836   14.099028    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159983    4.765581   14.100346    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668740    6.595621   14.905813    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.879450    4.406490   14.893819    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360507    6.214527   15.716617    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170064    8.433955   15.693551    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076294    5.837477   16.539653    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915252    8.054977   16.541332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804052    5.492917   17.414230    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552531    7.690403   17.404371    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479035    5.118207   18.180626    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.220977    7.337798   18.243535    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166266    4.745675   18.989902    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.007762    6.954992   19.048023    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:07:50  -152.602842  -1.35
iter:   2 15:09:14  -222.005920  -0.86  -1.67
iter:   3 15:10:40  -145.974721  -1.51  -1.30
iter:   4 15:12:03  -139.484792  -2.01  -1.92
iter:   5 15:13:44  -138.375652  -2.65  -2.22
iter:   6 15:15:10  -138.364740  -2.99  -2.39
iter:   7 15:16:33  -138.122898c -2.99  -2.36
iter:   8 15:17:55  -137.929932  -3.80  -2.46
iter:   9 15:19:18  -137.883805c -3.78  -2.68
iter:  10 15:20:43  -137.867649c -3.82  -2.81
iter:  11 15:22:07  -137.860822c -4.31  -2.99
iter:  12 15:23:31  -137.858953c -4.87  -3.09
iter:  13 15:24:59  -137.880502c -4.82  -3.15
iter:  14 15:26:26  -137.857914c -4.53  -3.00
iter:  15 15:27:55  -137.857698c -4.94  -3.31
iter:  16 15:29:25  -137.857466c -5.40  -3.50
iter:  17 15:30:54  -137.856681c -5.31  -3.58
iter:  18 15:32:18  -137.856669c -5.52  -3.78
iter:  19 15:33:43  -137.856340c -6.13  -3.86
iter:  20 15:35:10  -137.856996c -6.11  -3.84
iter:  21 15:36:35  -137.856401c -6.52  -3.83
iter:  22 15:38:00  -137.856289c -6.46  -4.01c
iter:  23 15:39:27  -137.856272c -6.68  -4.10c
iter:  24 15:40:55  -137.856202c -6.90  -4.16c
iter:  25 15:42:23  -137.856202c -6.71  -4.23c
iter:  26 15:43:55  -137.856677c -6.88  -4.35c
iter:  27 15:45:26  -137.856245c -6.93  -4.08c
iter:  28 15:46:57  -137.856272c -7.42c -4.48c

Converged after 28 iterations.

Dipole moment: (-153.516680, 1.421585, -0.017723) |e|*Ang

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

Kinetic:       -236.095155
Potential:      +32.408598
External:        +0.000000
XC:             +70.611632
Entropy (-ST):   -2.623426
Local:           -3.469634
--------------------------
Free energy:   -139.167985
Extrapolated:  -137.856272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40822    1.49533
  0   358     -0.38956    1.42175
  0   359     -0.36763    1.32761
  0   360     -0.33923    1.19558

  1   357     -0.34475    1.22200
  1   358     -0.32491    1.12586
  1   359     -0.31380    1.07088
  1   360     -0.28890    0.94658


Fermi level: -0.29960

No gap

Forces in eV/Ang:
  0 Pd    0.00179   -0.05284    0.18967
  1 Au    0.04023   -0.02268   -0.04272
  2 Pd    0.03689   -0.01360    0.01648
  3 Pd    0.01788   -0.03576    0.01223
  4 Pd   -0.06741    0.01405   -0.19283
  5 Pd   -0.00214    0.00121   -0.17366
  6 Pd   -0.10735    0.03832   -0.01204
  7 Pd   -0.07724    0.04139    0.03925
  8 Pd    0.06083   -0.02038   -0.03217
  9 Pd   -0.01156    0.00440   -0.10921
 10 Au   -0.05488   -0.11081   -0.03094
 11 Pd    0.11570    0.02292   -0.08509
 12 Pd   -0.00768    0.03150    0.00269
 13 Au   -0.12683    0.06954    0.01975
 14 Au    0.02337    0.02612    0.05691
 15 Pd   -0.03126    0.00282   -0.04758
 16 Pd    0.05532   -0.02765   -0.12226
 17 Pd    0.04187   -0.06872   -0.07155
 18 Pd    0.04783   -0.03683    0.14761
 19 Pd    0.07352   -0.02659    0.17485
 20 Au   -0.06614   -0.06447    0.19573
 21 Pd   -0.02012    0.04395   -0.02826
 22 Pd    0.00893    0.02709   -0.14360
 23 Pd   -0.05200    0.06646   -0.11794
 24 Pd    0.14536   -0.09205    0.15995
 25 Pd    0.02845   -0.02272    0.14768
 26 Pd    0.01744    0.01522    0.01926
 27 Pd   -0.03094    0.00122    0.04472
 28 Pd   -0.01376    0.04285   -0.18262
 29 Au   -0.00363    0.00733   -0.26427
 30 Pd   -0.04534    0.07667    0.09702
 31 Pd   -0.08030    0.08432    0.04272
 32 Pd    0.04017   -0.08208   -0.07891
 33 Pd   -0.03077    0.04478   -0.04322
 34 Pd   -0.01580   -0.02414   -0.13200
 35 Pd    0.00463    0.04158   -0.14791
 36 Pd   -0.00354   -0.01981   -0.06055
 37 Au    0.07590   -0.00259   -0.00666
 38 Pd    0.00742   -0.00521    0.04945
 39 Pd    0.01738   -0.03096    0.16547
 40 Au    0.00613    0.13071    0.14216
 41 Pd   -0.02143   -0.07972    0.07126
 42 Pd    0.04421   -0.04450    0.19306
 43 Pd   -0.00056   -0.05010    0.14907
 44 Pd    0.00362    0.00397   -0.00724
 45 Au   -0.01071    0.07248    0.15770
 46 Pd   -0.06501    0.02380   -0.12482
 47 Au    0.02661    0.00257   -0.05310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278857   -0.020563   10.075599    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079462    2.190809    9.989259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586369    4.033838   10.837082    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814197    1.826989   10.843165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250257    3.670937   11.578825    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470164    1.460121   11.575507    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963036    3.296632   12.450644    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170374    1.096609   12.442476    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704261    2.922866   13.239572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899252    0.722611   13.248425    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372633    2.578587   14.089749    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581496    0.345706   14.075557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075057    2.201916   14.906259    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272053   -0.014681   14.919075    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807433    1.825635   15.723389    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603685    4.059025   15.741944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503786    1.462131   16.584735    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281860    3.638813   16.574212    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170130    1.116081   17.431959    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968291    3.283295   17.451982    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.870835    0.769574   18.282921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707250    2.951471   18.191645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603951    0.376222   18.956389    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367347    2.582607   18.938744    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912658    4.380969   10.059054    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681282    6.589366   10.073342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178929    8.426490   10.834560    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.358745    6.237402   10.836395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879289    8.086003   11.590928    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070743    5.872334   11.534313    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547376    7.697575   12.441144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779093    5.516279   12.442804    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289187    7.313994   13.268775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479665    5.145995   13.266265    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977064    6.990777   14.083763    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157175    4.770845   14.083435    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668738    6.593216   14.896729    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.889933    4.407853   14.888945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357251    6.211193   15.719014    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170596    8.431340   15.705513    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.077061    5.848327   16.553699    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.920696    8.044308   16.547280    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815681    5.486973   17.444327    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550377    7.683583   17.427465    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478255    5.116505   18.177366    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.208835    7.348019   18.271241    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156343    4.745219   18.970870    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.017103    6.953957   19.048040    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:49:06  -141.500474  -1.95
iter:   2 15:50:35  -165.634050  -1.50  -1.98
iter:   3 15:52:02  -140.198489  -2.04  -1.58
iter:   4 15:53:29  -138.211341  -2.59  -2.19
iter:   5 15:54:58  -138.023822  -3.34  -2.58
iter:   6 15:56:25  -138.036364c -3.62  -2.76
iter:   7 15:57:51  -137.960084c -4.08  -2.74
iter:   8 15:59:16  -137.955330c -4.65  -3.02
iter:   9 16:00:42  -137.950270c -4.32  -3.09
iter:  10 16:02:07  -137.948919c -4.94  -3.29
iter:  11 16:03:35  -137.948578c -5.38  -3.38
iter:  12 16:04:59  -137.948409c -5.10  -3.43
iter:  13 16:06:21  -137.949298c -5.34  -3.42
iter:  14 16:07:42  -137.947251c -5.60  -3.55
iter:  15 16:09:04  -137.947138c -6.07  -3.68
iter:  16 16:10:26  -137.946837c -5.72  -3.80
iter:  17 16:11:49  -137.946845c -6.30  -4.02c
iter:  18 16:13:14  -137.946751c -6.43  -4.17c
iter:  19 16:14:39  -137.946822c -6.67  -4.25c
iter:  20 16:16:05  -137.946651c -7.04  -4.33c
iter:  21 16:17:31  -137.946791c -7.10  -4.24c
iter:  22 16:18:58  -137.946767c -7.27  -4.46c
iter:  23 16:20:25  -137.946767c -7.35  -4.58c
iter:  24 16:21:51  -137.946777c -7.57c -4.72c

Converged after 24 iterations.

Dipole moment: (-152.792580, 1.560173, -0.019763) |e|*Ang

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

Kinetic:       -238.576855
Potential:      +34.431372
External:        +0.000000
XC:             +70.946054
Entropy (-ST):   -2.610762
Local:           -3.441967
--------------------------
Free energy:   -139.252158
Extrapolated:  -137.946777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41319    1.48582
  0   358     -0.39338    1.40660
  0   359     -0.37431    1.32405
  0   360     -0.34955    1.20925

  1   357     -0.35059    1.21418
  1   358     -0.33204    1.12418
  1   359     -0.32078    1.06840
  1   360     -0.29627    0.94601


Fermi level: -0.30707

No gap

Forces in eV/Ang:
  0 Pd    0.02402   -0.02846    0.04766
  1 Au    0.03767   -0.03121   -0.00873
  2 Pd    0.03009   -0.01705   -0.01091
  3 Pd   -0.01992   -0.01067   -0.04409
  4 Pd   -0.02228   -0.00847   -0.09488
  5 Pd    0.01032    0.02594   -0.10310
  6 Pd   -0.07095    0.02442    0.02035
  7 Pd   -0.02108    0.04825    0.06543
  8 Pd   -0.01783   -0.00065    0.00921
  9 Pd   -0.01180    0.02042    0.04843
 10 Au    0.00416    0.03322   -0.09667
 11 Pd   -0.04937    0.01661   -0.04366
 12 Pd    0.02596    0.00689    0.04075
 13 Au    0.07444   -0.02504    0.08285
 14 Au   -0.02185   -0.05654    0.04017
 15 Pd   -0.00484   -0.02520   -0.04764
 16 Pd   -0.00640   -0.02861   -0.12960
 17 Pd    0.07906    0.01352   -0.16390
 18 Pd    0.02927   -0.03889    0.05873
 19 Pd    0.05636    0.01691    0.04725
 20 Au    0.00835   -0.04825    0.10577
 21 Pd   -0.03431   -0.03463   -0.01554
 22 Pd   -0.01453    0.05177   -0.04665
 23 Pd   -0.03995    0.03256   -0.00360
 24 Pd    0.11167   -0.08871    0.04863
 25 Pd    0.01293   -0.01951    0.02712
 26 Pd   -0.00955    0.02980   -0.02710
 27 Pd    0.00432   -0.00420    0.00499
 28 Pd   -0.02157    0.00690   -0.11495
 29 Au    0.00216   -0.01068   -0.15883
 30 Pd   -0.01254    0.04914    0.13224
 31 Pd   -0.08417    0.02624    0.07583
 32 Pd   -0.00395    0.02434    0.01813
 33 Pd   -0.00684   -0.01886    0.00482
 34 Pd   -0.03369   -0.02329   -0.06169
 35 Pd    0.03310    0.01257   -0.05607
 36 Pd   -0.01438    0.00553    0.05038
 37 Au   -0.05952    0.00387    0.09707
 38 Pd    0.05312    0.04573    0.04548
 39 Pd   -0.01239    0.01120    0.08331
 40 Au    0.02907    0.00158   -0.03633
 41 Pd   -0.03747   -0.01996   -0.04193
 42 Pd   -0.02841   -0.02891    0.06487
 43 Pd    0.03164   -0.03547    0.04518
 44 Pd    0.03626    0.03275    0.00715
 45 Au    0.02800    0.01583    0.11251
 46 Pd   -0.05199    0.03998   -0.03832
 47 Au   -0.01118    0.00876   -0.00927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282233   -0.029741   10.100600    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087029    2.184157    9.984868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591914    4.031247   10.838648    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814988    1.823370   10.840495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240006    3.671121   11.548938    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469325    1.463228   11.544549    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947063    3.301431   12.452172    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163327    1.104899   12.451344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705724    2.920773   13.234182    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897661    0.724306   13.247608    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369777    2.581786   14.073051    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577061    0.345903   14.062857    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078552    2.204528   14.910989    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277574   -0.018247   14.932646    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807114    1.817039   15.729562    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604203    4.059532   15.734059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507429    1.456327   16.565425    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295357    3.634660   16.549913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174942    1.111455   17.454472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978513    3.282735   17.476695    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866158    0.765562   18.318893    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703887    2.950746   18.187998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604435    0.386414   18.935926    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357157    2.592417   18.923014    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.940668    4.361998   10.080707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686425    6.584663   10.093465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178158    8.431257   10.833406    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354666    6.237991   10.841227    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876764    8.092147   11.560177    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070149    5.872363   11.485688    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541438    7.707965   12.461867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765175    5.526073   12.453406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291216    7.312618   13.267476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476673    5.147059   13.263817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971953    6.990676   14.067955    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159140    4.775234   14.067877    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666792    6.592960   14.899306    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886372    4.409923   14.899250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361621    6.215168   15.725077    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168153    8.432437   15.719259    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.081799    5.850872   16.552919    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.921693    8.035958   16.542254    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819915    5.479646   17.471178    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553085    7.674770   17.447317    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482731    5.119536   18.175731    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.201929    7.355768   18.305172    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.142968    4.749299   18.954470    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.022820    6.954108   19.050007    ( 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 16:23:56  -139.318492  -2.10
iter:   2 16:25:21  -151.339412  -1.90  -2.18
iter:   3 16:26:44  -138.838611  -2.36  -1.74
iter:   4 16:28:09  -138.058220  -3.00  -2.37
iter:   5 16:29:31  -138.024301  -3.66  -2.88
iter:   6 16:30:54  -138.014413c -4.13  -2.97
iter:   7 16:32:18  -138.008936c -4.61  -3.10
iter:   8 16:33:41  -138.004724c -4.47  -3.16
iter:   9 16:35:04  -138.004673c -5.01  -3.37
iter:  10 16:36:27  -138.003482c -5.21  -3.44
iter:  11 16:37:48  -138.002619c -5.15  -3.55
iter:  12 16:39:10  -138.003564c -5.65  -3.74
iter:  13 16:40:34  -138.002418c -5.83  -3.77
iter:  14 16:41:59  -138.002254c -6.14  -3.72
iter:  15 16:43:21  -138.002159c -6.16  -3.96
iter:  16 16:44:42  -138.002161c -6.30  -4.12c
iter:  17 16:46:06  -138.002236c -6.79  -4.23c
iter:  18 16:47:29  -138.002266c -6.93  -4.31c
iter:  19 16:48:54  -138.002110c -7.12  -4.39c
iter:  20 16:50:18  -138.002287c -7.11  -4.33c
iter:  21 16:51:44  -138.002258c -7.39  -4.52c
iter:  22 16:53:10  -138.002272c -7.72c -4.67c

Converged after 22 iterations.

Dipole moment: (-151.906389, 2.127546, -0.020172) |e|*Ang

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

Kinetic:       -240.833094
Potential:      +36.226756
External:        +0.000000
XC:             +71.335735
Entropy (-ST):   -2.596249
Local:           -3.433545
--------------------------
Free energy:   -139.300397
Extrapolated:  -138.002272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42048    1.47507
  0   358     -0.39873    1.38661
  0   359     -0.38375    1.32116
  0   360     -0.36312    1.22581

  1   357     -0.35904    1.20637
  1   358     -0.34116    1.11942
  1   359     -0.33110    1.06959
  1   360     -0.30639    0.94618


Fermi level: -0.31716

No gap

Forces in eV/Ang:
  0 Pd    0.02504   -0.01199   -0.03427
  1 Au    0.01344   -0.01784    0.01315
  2 Pd    0.01559   -0.00084   -0.00923
  3 Pd   -0.02613   -0.01113   -0.03261
  4 Pd    0.03999   -0.00722   -0.03674
  5 Pd    0.00219    0.00786   -0.01874
  6 Pd   -0.01150    0.01106    0.02842
  7 Pd    0.01941    0.02440    0.04515
  8 Pd   -0.08848    0.02260    0.02843
  9 Pd   -0.02487    0.02270    0.05595
 10 Au    0.03016   -0.00133   -0.08625
 11 Pd   -0.03748    0.01985   -0.02718
 12 Pd    0.01470   -0.01476    0.04490
 13 Au    0.04707    0.02226    0.05962
 14 Au   -0.03454   -0.02604    0.03654
 15 Pd   -0.00402   -0.03030   -0.00086
 16 Pd    0.00528    0.00708   -0.08770
 17 Pd    0.02618    0.01309   -0.07949
 18 Pd   -0.00626    0.01593    0.00946
 19 Pd    0.00935    0.00278   -0.00785
 20 Au    0.02426   -0.02071    0.02733
 21 Pd   -0.00523   -0.04536   -0.02217
 22 Pd   -0.01493    0.03196    0.00121
 23 Pd   -0.00985    0.01297   -0.02249
 24 Pd    0.04949   -0.05109   -0.03773
 25 Pd    0.01064   -0.01238   -0.01561
 26 Pd   -0.01756    0.01326   -0.01272
 27 Pd    0.01863    0.00108    0.00514
 28 Pd   -0.01649   -0.01058   -0.03210
 29 Au   -0.00816   -0.00854   -0.05148
 30 Pd   -0.00335    0.00607    0.07576
 31 Pd   -0.03609   -0.01897    0.07062
 32 Pd   -0.00611    0.04645    0.00934
 33 Pd   -0.00638    0.00706    0.01807
 34 Pd   -0.04287   -0.00692   -0.03174
 35 Pd    0.01885    0.02071   -0.05580
 36 Pd   -0.00897    0.00465    0.09313
 37 Au   -0.02558   -0.04098    0.08149
 38 Pd    0.05773    0.00936    0.03641
 39 Pd    0.02250   -0.00200    0.06946
 40 Au    0.00187    0.00460   -0.03384
 41 Pd   -0.03169   -0.00498   -0.03618
 42 Pd   -0.03948   -0.00007   -0.01710
 43 Pd    0.00541   -0.00005   -0.01569
 44 Pd    0.01971   -0.00034   -0.02283
 45 Au    0.07367   -0.01828    0.05663
 46 Pd   -0.01253    0.02844   -0.00768
 47 Au   -0.03393    0.00732   -0.00717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286709   -0.035792   10.108969    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091744    2.179051    9.984446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596103    4.030422   10.838912    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812771    1.819961   10.836498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240601    3.670679   11.529633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468547    1.464882   11.527760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939066    3.304807   12.456162    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162768    1.111100   12.460015    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694698    2.922796   13.234436    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893610    0.727598   13.252366    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.372076    2.581396   14.055187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571847    0.348110   14.053116    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081432    2.203674   14.918318    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283454   -0.015562   14.945356    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803084    1.811067   15.736743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604106    4.056771   15.731544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510997    1.455280   16.547287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303342    3.633060   16.531953    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175515    1.112998   17.467033    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983328    3.281778   17.488778    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866182    0.762496   18.339986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702874    2.945635   18.183228    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603359    0.394679   18.925558    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351437    2.598819   18.909754    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.959619    4.347307   10.086340    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690561    6.580925   10.102586    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175662    8.434569   10.832372    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354559    6.238755   10.844846    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873913    8.094141   11.542171    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068439    5.871733   11.455904    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537814    7.712811   12.478891    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755629    5.528138   12.466361    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291910    7.317044   13.266808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474159    5.149951   13.264576    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964254    6.990813   14.056472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161323    4.780454   14.052623    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665044    6.593123   14.911720    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883912    4.404915   14.912299    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369952    6.216462   15.731853    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170711    8.432106   15.733944    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083418    5.853436   16.549868    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.919640    8.030906   16.536319    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818412    5.476561   17.482292    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553804    7.671114   17.455257    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486423    5.119555   18.170912    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.206960    7.357210   18.328851    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.135501    4.753891   18.944902    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.022048    6.954806   19.050524    ( 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 16:55:18  -138.190887  -2.46
iter:   2 16:56:47  -138.770385  -2.98  -2.64
iter:   3 16:58:17  -138.216762  -3.27  -2.34
iter:   4 16:59:45  -138.034568  -3.94  -2.58
iter:   5 17:01:11  -138.028236c -4.48  -3.14
iter:   6 17:02:37  -138.026594c -4.72  -3.27
iter:   7 17:04:00  -138.025065c -4.81  -3.35
iter:   8 17:05:24  -138.024400c -5.28  -3.51
iter:   9 17:06:49  -138.023777c -5.30  -3.61
iter:  10 17:08:14  -138.030973c -5.27  -3.71
iter:  11 17:09:38  -138.023691c -5.60  -3.36
iter:  12 17:11:04  -138.023573c -6.14  -3.84
iter:  13 17:12:31  -138.023584c -6.30  -3.94
iter:  14 17:13:56  -138.023547c -6.40  -4.03c
iter:  15 17:15:20  -138.023503c -6.50  -4.18c
iter:  16 17:16:45  -138.023898c -6.56  -4.36c
iter:  17 17:18:26  -138.023445c -6.95  -4.16c
iter:  18 17:19:52  -138.023501c -7.31  -4.39c
iter:  19 17:21:17  -138.023543c -7.33  -4.57c
iter:  20 17:22:44  -138.023562c -7.52c -4.65c

Converged after 20 iterations.

Dipole moment: (-151.781239, 2.294734, -0.019493) |e|*Ang

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

Kinetic:       -242.013110
Potential:      +37.180870
External:        +0.000000
XC:             +71.530446
Entropy (-ST):   -2.588124
Local:           -3.427706
--------------------------
Free energy:   -139.317624
Extrapolated:  -138.023562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42559    1.47089
  0   358     -0.40196    1.37399
  0   359     -0.38907    1.31727
  0   360     -0.37087    1.23323

  1   357     -0.36531    1.20680
  1   358     -0.34541    1.10986
  1   359     -0.33806    1.07342
  1   360     -0.31266    0.94661


Fermi level: -0.32335

No gap

Forces in eV/Ang:
  0 Pd    0.01004   -0.00275   -0.03176
  1 Au   -0.00033   -0.00367    0.01293
  2 Pd    0.01620    0.00007    0.01543
  3 Pd   -0.00983   -0.01706   -0.00317
  4 Pd    0.04313   -0.00399   -0.01397
  5 Pd   -0.00334   -0.00404    0.01441
  6 Pd    0.01157    0.00779    0.00494
  7 Pd    0.02670   -0.01053   -0.00105
  8 Pd   -0.04489    0.01189    0.01761
  9 Pd   -0.02112    0.01058    0.03192
 10 Au   -0.00705    0.02596   -0.05300
 11 Pd   -0.02817    0.01419   -0.00876
 12 Pd   -0.00291   -0.00981    0.02882
 13 Au    0.02952   -0.00371    0.01800
 14 Au   -0.00925   -0.02272    0.02461
 15 Pd    0.01688   -0.02497   -0.00592
 16 Pd   -0.01095    0.01453   -0.03769
 17 Pd    0.00302    0.01440   -0.04075
 18 Pd    0.00024    0.00867    0.00692
 19 Pd   -0.02472   -0.00054   -0.00983
 20 Au    0.00505    0.01140   -0.00958
 21 Pd    0.00487   -0.01639   -0.01319
 22 Pd    0.00755    0.00961    0.00107
 23 Pd    0.00711   -0.00155   -0.02183
 24 Pd   -0.00206   -0.00567   -0.04217
 25 Pd    0.00616   -0.00968   -0.00267
 26 Pd   -0.00647   -0.00221    0.00010
 27 Pd    0.00902    0.00266    0.00497
 28 Pd   -0.00981   -0.02163    0.00918
 29 Au    0.02244   -0.01274   -0.00791
 30 Pd    0.00211   -0.00560    0.01701
 31 Pd   -0.01220   -0.01831    0.02437
 32 Pd   -0.01261    0.04459    0.01977
 33 Pd   -0.00292    0.00063    0.02691
 34 Pd   -0.01863   -0.00416   -0.00976
 35 Pd    0.00378    0.01075   -0.03351
 36 Pd    0.00061    0.00247    0.06589
 37 Au   -0.02170   -0.01023    0.04935
 38 Pd    0.02775    0.00721    0.00850
 39 Pd    0.00778   -0.00426    0.04717
 40 Au   -0.00378   -0.01737   -0.02833
 41 Pd   -0.00909    0.01938   -0.01107
 42 Pd   -0.02450    0.00227   -0.02972
 43 Pd    0.01802    0.01910   -0.01654
 44 Pd   -0.00532    0.00041   -0.02964
 45 Au    0.01782    0.00012    0.00442
 46 Pd    0.01086   -0.00890    0.00492
 47 Au   -0.01482    0.00273   -0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289241   -0.038369   10.109106    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.093336    2.176945    9.985639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599791    4.030069   10.841446    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811181    1.816363   10.835304    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245770    3.670166   11.520505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467764    1.464767   11.523286    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937490    3.307108   12.457659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165542    1.111569   12.462297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686514    2.924640   13.236316    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889609    0.729853   13.256925    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370999    2.584387   14.042854    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567350    0.350655   14.048504    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081721    2.202449   14.924148    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288157   -0.015221   14.951371    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801140    1.806358   15.742384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606363    4.052836   15.729535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510877    1.456662   16.536514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306353    3.633936   16.520898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176164    1.114212   17.473057    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981779    3.281190   17.492726    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866091    0.763034   18.346596    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703164    2.942609   18.179954    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604374    0.398498   18.921259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350323    2.600970   18.901847    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.965865    4.341787   10.083957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692834    6.578349   10.106501    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174301    8.435266   10.832347    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.355282    6.239378   10.846957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871748    8.092206   11.536722    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071167    5.869898   11.443832    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536660    7.714056   12.486435    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750746    5.527108   12.473278    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290695    7.323588   13.268786    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472819    5.151133   13.268078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959638    6.990240   14.050922    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162318    4.783635   14.042774    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664660    6.593337   14.923310    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.880825    4.402498   14.922333    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375774    6.217775   15.735035    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172355    8.431265   15.745405    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083471    5.852502   16.546188    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918079    8.031540   16.533734    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815378    5.475541   17.483380    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556537    7.672245   17.456826    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486631    5.119684   18.165443    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.209806    7.358490   18.337582    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.134283    4.753854   18.941707    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.020455    6.955321   19.050201    ( 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 17:24:51  -138.157513  -2.96
iter:   2 17:26:18  -140.328476  -2.86  -2.67
iter:   3 17:27:45  -138.045628  -3.25  -2.10
iter:   4 17:29:12  -138.033553  -4.16  -3.14
iter:   5 17:30:44  -138.031236c -4.97  -3.35
iter:   6 17:32:15  -138.030286c -5.12  -3.45
iter:   7 17:33:44  -138.029822c -5.23  -3.54
iter:   8 17:35:13  -138.029615c -5.66  -3.73
iter:   9 17:36:41  -138.030050c -5.92  -3.73
iter:  10 17:38:12  -138.029536c -5.97  -3.89
iter:  11 17:39:43  -138.029532c -6.16  -4.07c
iter:  12 17:41:14  -138.029385c -6.52  -4.14c
iter:  13 17:42:43  -138.029249c -6.73  -4.23c
iter:  14 17:44:14  -138.029281c -6.92  -4.40c
iter:  15 17:45:40  -138.029131c -7.05  -4.43c
iter:  16 17:47:05  -138.029240c -7.38  -4.46c
iter:  17 17:48:30  -138.029219c -7.54c -4.59c

Converged after 17 iterations.

Dipole moment: (-151.603639, 2.462678, -0.019299) |e|*Ang

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

Kinetic:       -242.289108
Potential:      +37.396842
External:        +0.000000
XC:             +71.571687
Entropy (-ST):   -2.585420
Local:           -3.415930
--------------------------
Free energy:   -139.321929
Extrapolated:  -138.029219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42819    1.47258
  0   358     -0.40319    1.36999
  0   359     -0.39105    1.31646
  0   360     -0.37351    1.23553

  1   357     -0.36797    1.20917
  1   358     -0.34639    1.10402
  1   359     -0.34088    1.07669
  1   360     -0.31517    0.94836


Fermi level: -0.32551

No gap

Forces in eV/Ang:
  0 Pd   -0.00657    0.00258   -0.01400
  1 Au    0.00016    0.00062    0.00021
  2 Pd   -0.00101    0.00029    0.02468
  3 Pd    0.00440   -0.00354    0.01563
  4 Pd    0.01700    0.00464    0.00780
  5 Pd   -0.00068   -0.01463    0.02580
  6 Pd    0.02421   -0.00144   -0.00027
  7 Pd    0.00071   -0.01280   -0.01438
  8 Pd   -0.01165    0.00399    0.01056
  9 Pd   -0.00354   -0.00205    0.01491
 10 Au    0.00167    0.00089   -0.02021
 11 Pd   -0.00012   -0.00680    0.00866
 12 Pd   -0.01484   -0.00420   -0.00609
 13 Au   -0.00680    0.00831   -0.01058
 14 Au   -0.00498    0.00282   -0.00120
 15 Pd    0.00424   -0.00333   -0.00503
 16 Pd    0.00256    0.00707    0.00311
 17 Pd   -0.01770    0.00568    0.00373
 18 Pd   -0.00821    0.00526   -0.00470
 19 Pd   -0.02352   -0.00592   -0.00563
 20 Au    0.00279    0.01633   -0.00615
 21 Pd    0.00272    0.00964   -0.00074
 22 Pd    0.01211   -0.00723   -0.00128
 23 Pd    0.01070   -0.00433   -0.01790
 24 Pd   -0.01086    0.01087   -0.02122
 25 Pd    0.00201   -0.00775    0.01020
 26 Pd    0.00619   -0.01841    0.00874
 27 Pd    0.00868   -0.00122    0.01672
 28 Pd    0.00221   -0.01548    0.03516
 29 Au    0.01091    0.00297    0.01298
 30 Pd   -0.00351   -0.01416   -0.01623
 31 Pd    0.01883   -0.00870   -0.00060
 32 Pd   -0.00454    0.00272    0.01190
 33 Pd   -0.00371    0.01755    0.01108
 34 Pd    0.00714    0.00417    0.01806
 35 Pd   -0.00528    0.00420   -0.00595
 36 Pd    0.00433    0.00015    0.00368
 37 Au    0.00184   -0.00419    0.00117
 38 Pd   -0.00348   -0.00227   -0.01470
 39 Pd    0.00002   -0.00526    0.00475
 40 Au   -0.00943   -0.00413   -0.00266
 41 Pd    0.00525    0.01086    0.01243
 42 Pd   -0.00260    0.00943   -0.01999
 43 Pd    0.00593    0.02084   -0.01076
 44 Pd   -0.00511    0.00437   -0.02001
 45 Au   -0.00622   -0.00633   -0.01066
 46 Pd    0.00858   -0.01457    0.00044
 47 Au   -0.00207    0.00338   -0.00856

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.443    35.442   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.060   158.060   1.2% |
Hamiltonian:                                20.407     0.111   0.0% |
 Atomic:                                     3.140     1.677   0.0% |
  XC Correction:                             1.462     1.462   0.0% |
 Calculate atomic Hamiltonians:             11.974    11.974   0.1% |
 Communicate:                                0.070     0.070   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.046     5.046   0.0% |
LCAO initialization:                       125.933     0.393   0.0% |
 LCAO eigensolver:                           7.524     0.004   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.059     0.059   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.920     0.920   0.0% |
  Potential matrix:                          6.437     6.437   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                             116.520   116.520   0.9% |
 Set positions (LCAO WFS):                   1.497     0.320   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.830     0.830   0.0% |
  ST tci:                                    0.275     0.275   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.829     0.829   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               12302.522   790.530   6.2% |-|
 Davidson:                               10058.224  1917.646  15.1% |-----|
  Apply H:                                1057.169  1037.156   8.2% |--|
   HMM T:                                   20.014    20.014   0.2% |
  Subspace diag:                          1719.623     0.047   0.0% |
   calc_h_matrix:                         1277.992   255.996   2.0% ||
    Apply H:                              1021.996  1001.452   7.9% |--|
     HMM T:                                 20.544    20.544   0.2% |
   diagonalize:                             45.922    45.922   0.4% |
   rotate_psi:                             395.661   395.661   3.1% ||
  calc. matrices:                         3777.867  1683.978  13.3% |----|
   Apply H:                               2093.889  2053.498  16.2% |-----|
    HMM T:                                  40.391    40.391   0.3% |
  diagonalize:                             851.410   851.410   6.7% |--|
  rotate_psi:                              734.508   734.508   5.8% |-|
 Density:                                  921.741     0.011   0.0% |
  Atomic density matrices:                   3.426     3.426   0.0% |
  Mix:                                     352.494   352.494   2.8% ||
  Multipole moments:                         0.160     0.160   0.0% |
  Pseudo density:                          565.650   565.639   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              496.508     2.812   0.0% |
  Atomic:                                   89.030    53.891   0.4% |
   XC Correction:                           35.139    35.139   0.3% |
  Calculate atomic Hamiltonians:           282.978   282.978   2.2% ||
  Communicate:                               1.412     1.412   0.0% |
  Poisson:                                   1.528     1.528   0.0% |
  XC 3D grid:                              118.748   118.748   0.9% |
 Orthonormalize:                            35.520     0.003   0.0% |
  calc_s_matrix:                             5.619     5.619   0.0% |
  inverse-cholesky:                          1.180     1.180   0.0% |
  projections:                              20.003    20.003   0.2% |
  rotate_psi_s:                              8.714     8.714   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      49.241    49.241   0.4% |
-------------------------------------------------------------------
Total:                                             12692.488 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 17:48:56 2023
