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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 15:11:14 2023
Arch:   x86_64
Pid:    70451
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: -10001714.413917

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: 222.85 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Au             Pd              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:14:42  -178.318514
iter:   2 15:15:50  -166.667572  -1.31  -1.21
iter:   3 15:16:59  -168.174409  -1.48  -1.27
iter:   4 15:18:01  -190.694893  -0.94  -1.27
iter:   5 15:19:03  -162.605626  -0.66  -1.27
iter:   6 15:20:06  -146.242807  -1.67  -1.67
iter:   7 15:21:08  -140.955531  -1.66  -1.78
iter:   8 15:22:11  -140.638390  -2.35  -1.79
iter:   9 15:23:14  -139.755237  -2.30  -1.88
iter:  10 15:24:17  -138.187898  -2.36  -1.96
iter:  11 15:25:19  -137.786719  -2.67  -2.07
iter:  12 15:26:22  -137.697182  -3.04  -2.15
iter:  13 15:27:24  -137.597439c -2.97  -2.22
iter:  14 15:28:26  -137.519187c -3.17  -2.30
iter:  15 15:29:30  -137.472888c -3.25  -2.48
iter:  16 15:30:32  -137.509953c -3.85  -2.55
iter:  17 15:31:36  -137.437208c -3.78  -2.57
iter:  18 15:32:30  -137.420109c -3.92  -2.74
iter:  19 15:33:24  -137.416301c -4.11  -2.90
iter:  20 15:34:18  -137.412980c -4.61  -2.97
iter:  21 15:35:13  -137.412236c -4.86  -3.05
iter:  22 15:36:07  -137.415451c -4.81  -3.13
iter:  23 15:37:01  -137.413296c -4.85  -3.11
iter:  24 15:37:55  -137.410418c -5.42  -3.23
iter:  25 15:38:49  -137.410853c -5.42  -3.38
iter:  26 15:39:54  -137.410327c -5.30  -3.47
iter:  27 15:41:05  -137.410171c -5.79  -3.77
iter:  28 15:42:15  -137.409932c -6.22  -3.94
iter:  29 15:43:26  -137.410243c -5.92  -4.02c
iter:  30 15:44:37  -137.409733c -6.61  -3.98
iter:  31 15:45:48  -137.409767c -6.81  -4.03c
iter:  32 15:46:59  -137.409743c -7.10  -4.29c
iter:  33 15:48:05  -137.409741c -7.08  -4.33c
iter:  34 15:49:08  -137.409755c -7.40c -4.46c

Converged after 34 iterations.

Dipole moment: (-158.056200, -1.123153, 0.053434) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -225.773621
Potential:      +20.106524
External:        +0.000000
XC:             +73.265046
Entropy (-ST):   -2.703199
Local:           -3.656105
--------------------------
Free energy:   -138.761354
Extrapolated:  -137.409755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40102    1.53112
  0   360     -0.39346    1.50343
  0   361     -0.36028    1.36962
  0   362     -0.34782    1.31462

  1   359     -0.32814    1.22344
  1   360     -0.30992    1.13533
  1   361     -0.29970    1.08487
  1   362     -0.28519    1.01253


Fermi level: -0.28268

No gap

Forces in eV/Ang:
  0 Pd   -0.00216   -0.14615    0.44824
  1 Au    0.00400    0.00195   -0.04582
  2 Pd   -0.05080    0.03436   -0.14217
  3 Pd    0.14017   -0.01437   -0.11894
  4 Pd   -0.02023    0.03880   -0.27540
  5 Pd    0.06043   -0.09538   -0.33476
  6 Pd   -0.21001    0.32220   -0.05091
  7 Pd   -0.31081   -0.04417    0.04990
  8 Au    0.03863   -0.04379   -0.43956
  9 Au   -0.16980   -0.33261   -0.20088
 10 Pd    0.35751   -0.27049    0.08955
 11 Pd    0.35200   -0.29858    0.06530
 12 Pd   -0.29360    0.10595   -0.00907
 13 Pd   -0.02319    0.00673   -0.06570
 14 Au   -0.28778   -0.31445    0.18358
 15 Au    0.28734    0.09862   -0.21692
 16 Pd    0.41791   -0.36854    0.05632
 17 Pd    0.40260   -0.15056   -0.02137
 18 Pd    0.03644   -0.05474    0.21917
 19 Pd   -0.34994   -0.04485    0.32214
 20 Pd   -0.10951   -0.18585    0.01447
 21 Au   -0.12928   -0.26875    0.87900
 22 Pd   -0.02026   -0.01334   -0.40391
 23 Pd    0.09371   -0.07584   -0.35764
 24 Pd    0.10917    0.05650    0.42178
 25 Pd    0.06619   -0.04687    0.48458
 26 Pd   -0.01307   -0.21990    0.02399
 27 Pd    0.02688    0.11541    0.00910
 28 Pd    0.07430   -0.07842   -0.33833
 29 Pd   -0.02480    0.05518   -0.22387
 30 Pd   -0.09415    0.19408   -0.12920
 31 Pd   -0.27786    0.23053   -0.18831
 32 Pd    0.05220   -0.03919   -0.00419
 33 Au    0.27858    0.24812   -0.23085
 34 Pd    0.06011   -0.18042    0.11515
 35 Pd    0.19571   -0.02584    0.15269
 36 Pd   -0.13665    0.37892   -0.20764
 37 Pd   -0.43665    0.22869   -0.23748
 38 Pd    0.21201    0.34132   -0.04474
 39 Pd   -0.23356   -0.14915    0.12393
 40 Pd   -0.07074   -0.02244   -0.01242
 41 Pd    0.06005   -0.09994    0.06949
 42 Au   -0.39000    0.34301    0.67175
 43 Pd    0.09696    0.24839    0.18973
 44 Au    0.30531    0.28575    0.68619
 45 Pd    0.11295    0.06153   -0.11861
 46 Pd   -0.01246    0.04978   -0.43838
 47 Pd   -0.17062    0.13469   -0.39646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280670   -0.014615   10.044824    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076472    2.198840    9.995418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583027    4.034286   10.805169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806937    1.830767   10.807492    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278862    3.668288   11.611233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491743    1.456225   11.605297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952664    3.330188   12.453069    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147398    1.094906   12.463150    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694377    2.927148   13.233590    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878347    0.699621   13.257458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.419044    2.538037   14.105889    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623307    0.336583   14.103463    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046712    2.209240   14.915413    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278567    0.000673   14.909750    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.764142    1.800759   15.754065    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616841    4.040712   15.714014    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527491    1.428910   16.560725    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321146    3.649352   16.552955    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182123    1.093849   17.396396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.938671    3.293482   17.406694    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884376    0.714297   18.195313    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677586    2.904652   18.281766    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586080    0.365106   18.972862    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392664    2.557502   18.977489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882175    4.402940   10.042178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673063    6.591248   10.048458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177172    8.406149   10.821785    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385981    6.241036   10.820296    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878688    8.053856   11.604940    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073592    5.868572   11.616386    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554623    7.714666   12.445240    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741065    5.519665   12.439328    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286105    7.324897   13.277128    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513558    5.154984   13.254461    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979676    6.944334   14.108448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198050    4.761147   14.112202    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652780    6.633827   14.895556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.827593    4.420159   14.892572    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404494    6.263626   15.731233    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155123    8.413224   15.748100    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068998    5.860810   16.553851    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877264    8.051705   16.562042    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.729851    5.530914   17.441654    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573733    7.720096   17.393453    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.516231    5.158747   18.262485    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292181    7.334969   18.182005    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177233    4.768709   18.969414    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956604    6.975845   18.973607    ( 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 15:50:59  -146.313396  -1.19
iter:   2 15:52:04  -162.569658  -1.43  -1.83
iter:   3 15:53:15  -141.654270  -1.85  -1.58
iter:   4 15:54:21  -138.831072  -2.37  -1.99
iter:   5 15:55:27  -138.471632  -2.59  -2.25
iter:   6 15:56:34  -138.562842c -2.65  -2.30
iter:   7 15:57:39  -137.887240  -3.36  -2.28
iter:   8 15:58:45  -137.859553  -3.60  -2.69
iter:   9 15:59:48  -137.851331c -4.07  -2.81
iter:  10 16:00:50  -137.848020c -4.40  -2.89
iter:  11 16:01:52  -137.845481c -4.47  -2.97
iter:  12 16:02:54  -137.840765c -4.41  -3.05
iter:  13 16:03:57  -137.841889c -4.85  -3.21
iter:  14 16:04:59  -137.840556c -5.08  -3.29
iter:  15 16:06:01  -137.839502c -5.03  -3.33
iter:  16 16:07:03  -137.838424c -5.22  -3.54
iter:  17 16:08:05  -137.838181c -5.48  -3.70
iter:  18 16:09:08  -137.838160c -5.76  -3.71
iter:  19 16:10:10  -137.838103c -6.04  -3.80
iter:  20 16:11:12  -137.837782c -6.24  -3.87
iter:  21 16:12:15  -137.837922c -6.32  -3.82
iter:  22 16:13:17  -137.837793c -6.50  -4.01c
iter:  23 16:14:20  -137.837771c -6.80  -4.11c
iter:  24 16:15:12  -137.837843c -6.73  -4.19c
iter:  25 16:16:12  -137.837832c -6.93  -4.17c
iter:  26 16:17:14  -137.837655c -6.93  -4.35c
iter:  27 16:18:16  -137.837838c -7.05  -4.23c
iter:  28 16:19:17  -137.837776c -7.34  -4.45c
iter:  29 16:20:20  -137.837768c -7.51c -4.67c

Converged after 29 iterations.

Dipole moment: (-159.880019, -1.268514, 0.043167) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.131769
Potential:      +28.066946
External:        +0.000000
XC:             +74.208435
Entropy (-ST):   -2.702287
Local:           -3.630236
--------------------------
Free energy:   -139.188911
Extrapolated:  -137.837768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40658    1.51344
  0   360     -0.39847    1.48298
  0   361     -0.36967    1.36520
  0   362     -0.35782    1.31275

  1   359     -0.33606    1.21157
  1   360     -0.32257    1.14631
  1   361     -0.30416    1.05524
  1   362     -0.29808    1.02487


Fermi level: -0.29310

No gap

Forces in eV/Ang:
  0 Pd    0.04345   -0.07052    0.19157
  1 Au    0.04564   -0.06326    0.03996
  2 Pd    0.04329    0.02867   -0.10830
  3 Pd   -0.00496   -0.07292   -0.10882
  4 Pd   -0.05350    0.02465   -0.18465
  5 Pd   -0.03112    0.02783   -0.22477
  6 Pd   -0.12441   -0.02180   -0.01082
  7 Pd   -0.03559    0.04386   -0.01601
  8 Au    0.01448   -0.06964    0.05533
  9 Au    0.02273   -0.00354   -0.01700
 10 Pd   -0.02053    0.00444   -0.05948
 11 Pd   -0.05367    0.07731   -0.04888
 12 Pd    0.06349   -0.07881   -0.03834
 13 Pd    0.10965   -0.07385   -0.01099
 14 Au    0.03751    0.13984   -0.01760
 15 Au   -0.10628    0.04150    0.20793
 16 Pd    0.00251    0.04576   -0.06013
 17 Pd   -0.03471    0.02280   -0.03657
 18 Pd    0.11188   -0.07776    0.16923
 19 Pd    0.05885   -0.07636    0.19670
 20 Pd   -0.10410   -0.05167    0.06456
 21 Au   -0.06575    0.15118    0.19021
 22 Pd   -0.00849   -0.07523   -0.19154
 23 Pd    0.06927   -0.02244   -0.23805
 24 Pd    0.05286   -0.00118    0.19482
 25 Pd    0.07150   -0.03528    0.21324
 26 Pd   -0.00097   -0.06289   -0.05384
 27 Pd    0.05071    0.03131   -0.05939
 28 Pd   -0.03900    0.05576   -0.20115
 29 Pd   -0.10288    0.07182   -0.14259
 30 Pd   -0.03360    0.04074    0.02861
 31 Pd   -0.02053    0.08722    0.07781
 32 Pd    0.03868   -0.01654   -0.01309
 33 Au    0.03053    0.00576   -0.05171
 34 Pd   -0.04295    0.05400    0.00731
 35 Pd   -0.08023    0.03366   -0.02329
 36 Pd    0.03334   -0.08901    0.04847
 37 Pd    0.13625   -0.05542    0.10158
 38 Pd   -0.05797    0.01589    0.04780
 39 Pd   -0.07654    0.00100   -0.02759
 40 Pd   -0.01780   -0.00689   -0.06997
 41 Pd    0.00104   -0.00966   -0.09281
 42 Au    0.23664   -0.23348    0.24498
 43 Pd    0.12823   -0.05940    0.12635
 44 Au   -0.13389    0.05320    0.15185
 45 Pd    0.01813    0.06611    0.00563
 46 Pd    0.05359    0.04757   -0.18104
 47 Pd   -0.22025    0.15214   -0.08691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285515   -0.025313   10.074853    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081681    2.191763    9.999044    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586933    4.038160   10.790298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809033    1.822295   10.793002    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272462    3.671795   11.585253    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489387    1.457550   11.573682    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934697    3.333836   12.450888    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137511    1.099002   12.462294    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696737    2.918487   13.231492    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877689    0.692926   13.251744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.423503    2.533416   14.100895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623934    0.339625   14.099202    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048294    2.202383   14.910929    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290459   -0.007505   14.907270    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762912    1.810532   15.755561    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610327    4.047246   15.733292    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535685    1.427079   16.555029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324864    3.649065   16.548438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195396    1.084067   17.419578    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.938665    3.284045   17.434914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870596    0.704968   18.202847    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.667744    2.916566   18.319798    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584742    0.356394   18.943674    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402228    2.553542   18.943946    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890186    4.403877   10.072073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682357    6.586394   10.081613    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176815    8.394914   10.816185    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392193    6.246741   10.813789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875708    8.058642   11.575914    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061553    5.877693   11.596111    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549062    7.722921   12.446012    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733496    5.533838   12.444514    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291443    7.322295   13.275576    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.522265    5.160329   13.244276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975984    6.946991   14.111451    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192732    4.764443   14.112473    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653942    6.630989   14.897076    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.834650    4.418256   14.899501    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401987    6.271875   15.735761    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142093    8.410513   15.747344    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065657    5.859610   16.545747    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878517    8.048727   16.552920    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.749082    5.511150   17.481923    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589990    7.718118   17.411254    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.506953    5.170139   18.292552    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296358    7.343569   18.180393    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183023    4.775001   18.940755    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928603    6.995505   18.956327    ( 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 16:22:05  -139.567775  -1.95
iter:   2 16:23:09  -144.061615  -2.04  -2.15
iter:   3 16:24:05  -139.759702  -2.34  -1.92
iter:   4 16:25:18  -138.055042  -3.13  -2.17
iter:   5 16:26:37  -138.006421  -3.46  -2.75
iter:   6 16:27:57  -137.972651c -4.18  -2.78
iter:   7 16:29:16  -137.964624c -4.34  -2.95
iter:   8 16:30:35  -137.959458c -4.27  -3.06
iter:   9 16:31:53  -137.956555c -4.73  -3.18
iter:  10 16:33:06  -137.958694c -5.15  -3.31
iter:  11 16:34:12  -137.955243c -5.18  -3.29
iter:  12 16:35:19  -137.955229c -5.34  -3.44
iter:  13 16:36:26  -137.954303c -5.28  -3.57
iter:  14 16:37:33  -137.954529c -5.85  -3.63
iter:  15 16:38:40  -137.954239c -6.06  -3.77
iter:  16 16:39:46  -137.954523c -6.05  -3.72
iter:  17 16:40:54  -137.953933c -6.08  -3.82
iter:  18 16:42:00  -137.954009c -6.36  -3.91
iter:  19 16:43:07  -137.953898c -6.76  -4.15c
iter:  20 16:44:14  -137.954116c -6.52  -4.17c
iter:  21 16:45:21  -137.953964c -7.08  -4.39c
iter:  22 16:46:28  -137.954131c -7.08  -4.37c
iter:  23 16:47:34  -137.954046c -7.54c -4.39c

Converged after 23 iterations.

Dipole moment: (-158.160947, -0.525481, 0.040001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -237.274758
Potential:      +29.748453
External:        +0.000000
XC:             +74.579660
Entropy (-ST):   -2.687738
Local:           -3.663532
--------------------------
Free energy:   -139.297915
Extrapolated:  -137.954046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41320    1.50446
  0   360     -0.40612    1.47757
  0   361     -0.37784    1.36136
  0   362     -0.36446    1.30183

  1   359     -0.34302    1.20153
  1   360     -0.33205    1.14841
  1   361     -0.31125    1.04546
  1   362     -0.30621    1.02027


Fermi level: -0.30215

No gap

Forces in eV/Ang:
  0 Pd    0.04834   -0.03573    0.02370
  1 Au    0.04121   -0.06657    0.01733
  2 Pd    0.02834   -0.01568   -0.01333
  3 Pd   -0.01406   -0.03114   -0.04333
  4 Pd   -0.05045    0.01783   -0.12977
  5 Pd   -0.06314    0.06282   -0.13705
  6 Pd   -0.02764   -0.03113    0.05685
  7 Pd    0.03220    0.03808    0.00513
  8 Au    0.01646    0.03461    0.00182
  9 Au    0.03634    0.05625   -0.02502
 10 Pd   -0.09358    0.06886   -0.05975
 11 Pd   -0.05126    0.05696   -0.06238
 12 Pd    0.07187   -0.03277    0.02842
 13 Pd    0.00912   -0.02295    0.02021
 14 Au    0.04187    0.06249    0.06322
 15 Au   -0.01079    0.00064    0.09220
 16 Pd   -0.03891    0.04827   -0.10377
 17 Pd   -0.05971    0.01755   -0.08773
 18 Pd    0.04539   -0.01694    0.06277
 19 Pd    0.07675   -0.06895    0.08814
 20 Pd    0.00841    0.07722    0.00041
 21 Au   -0.02710   -0.00409    0.11457
 22 Pd   -0.02534   -0.02364   -0.11741
 23 Pd    0.02715    0.00493   -0.12855
 24 Pd    0.03165   -0.01674    0.09352
 25 Pd    0.05882   -0.02198    0.05158
 26 Pd    0.01296    0.01404   -0.05385
 27 Pd    0.03222   -0.01711   -0.05651
 28 Pd   -0.05603    0.06022   -0.11120
 29 Pd   -0.04315    0.02262   -0.06306
 30 Pd   -0.02262    0.00872    0.14235
 31 Pd   -0.00226   -0.01570    0.17163
 32 Pd    0.00088    0.00821   -0.03257
 33 Au   -0.07954   -0.08401    0.02497
 34 Pd   -0.01512    0.03653   -0.04265
 35 Pd   -0.03406    0.00064   -0.05343
 36 Pd    0.03314   -0.07321    0.09004
 37 Pd    0.08052   -0.04276    0.09826
 38 Pd   -0.09281   -0.09815    0.05140
 39 Pd    0.05718    0.06989   -0.03555
 40 Pd    0.10479   -0.02226   -0.07180
 41 Pd    0.01707   -0.05389   -0.08991
 42 Au    0.01409   -0.02284    0.14681
 43 Pd    0.04529   -0.04682    0.04669
 44 Au   -0.02046    0.00739    0.10531
 45 Pd   -0.05615   -0.01405    0.03781
 46 Pd    0.00737    0.05152   -0.06658
 47 Pd   -0.09203    0.05285   -0.05586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295681   -0.038015   10.098372    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090917    2.177564   10.002969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592736    4.037799   10.779427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809500    1.813087   10.777661    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260944    3.676849   11.548351    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478682    1.467275   11.532222    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919162    3.334571   12.458599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134238    1.106586   12.463397    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701037    2.919651   13.225106    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881168    0.694799   13.242382    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414773    2.539130   14.089917    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620353    0.346526   14.087812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057048    2.195214   14.913441    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297115   -0.014953   14.908609    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765506    1.821226   15.769062    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609302    4.051633   15.754514    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.538469    1.429399   16.536037    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321965    3.649867   16.531622    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209443    1.076074   17.443416    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.946760    3.267762   17.466588    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864235    0.711002   18.206559    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657077    2.917856   18.367581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579685    0.348326   18.905666    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.412313    2.551552   18.902706    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900501    4.402282   10.106698    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697181    6.579932   10.111636    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178620    8.389212   10.805049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400706    6.248039   10.801604    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866069    8.069747   11.539857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048593    5.886326   11.573497    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541555    7.730674   12.468157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726034    5.540752   12.472741    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294716    7.321945   13.269440    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.516772    5.152158   13.240715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972580    6.951884   14.107296    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187224    4.765724   14.105774    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658161    6.622549   14.909917    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845478    4.413309   14.915790    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388295    6.263918   15.745731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.142503    8.418851   15.742748    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080482    5.855097   16.530030    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882689    8.037173   16.534814    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.755148    5.502784   17.533350    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.606178    7.712726   17.429589    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.503299    5.180304   18.332645    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290485    7.345998   18.184343    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186733    4.787031   18.910922    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.898363    7.014992   18.934028    ( 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 16:49:12  -138.948179  -1.88
iter:   2 16:50:25  -140.852132  -2.25  -2.26
iter:   3 16:51:33  -139.643207  -2.53  -2.08
iter:   4 16:52:40  -138.066574  -3.19  -2.18
iter:   5 16:53:47  -138.052272  -3.73  -2.87
iter:   6 16:54:55  -138.037960c -4.18  -2.91
iter:   7 16:56:02  -138.034101c -4.23  -3.04
iter:   8 16:57:10  -138.031907c -4.50  -3.18
iter:   9 16:58:16  -138.033415c -4.81  -3.30
iter:  10 16:59:22  -138.031529c -4.97  -3.31
iter:  11 17:00:30  -138.030295c -5.15  -3.46
iter:  12 17:01:36  -138.029935c -5.48  -3.64
iter:  13 17:02:43  -138.030458c -5.68  -3.71
iter:  14 17:03:51  -138.029681c -5.86  -3.80
iter:  15 17:04:57  -138.029801c -5.88  -3.92
iter:  16 17:06:00  -138.030052c -6.22  -3.91
iter:  17 17:07:02  -138.029708c -6.43  -3.96
iter:  18 17:08:02  -138.029601c -6.72  -4.17c
iter:  19 17:08:52  -138.029716c -6.82  -4.24c
iter:  20 17:09:43  -138.029573c -6.92  -4.28c
iter:  21 17:10:33  -138.029618c -7.21  -4.40c
iter:  22 17:11:23  -138.029746c -7.33  -4.46c
iter:  23 17:12:13  -138.029653c -7.42c -4.34c

Converged after 23 iterations.

Dipole moment: (-156.294242, 0.660748, 0.036006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.230745
Potential:      +31.257642
External:        +0.000000
XC:             +74.923755
Entropy (-ST):   -2.664131
Local:           -3.648239
--------------------------
Free energy:   -139.361719
Extrapolated:  -138.029653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42176    1.49114
  0   360     -0.41637    1.47043
  0   361     -0.38862    1.35566
  0   362     -0.37412    1.29074

  1   359     -0.35305    1.19162
  1   360     -0.34404    1.14788
  1   361     -0.32235    1.04053
  1   362     -0.31728    1.01520


Fermi level: -0.31424

No gap

Forces in eV/Ang:
  0 Pd    0.01323   -0.00494   -0.05331
  1 Au    0.02632   -0.02040    0.00405
  2 Pd   -0.00863   -0.02054    0.01827
  3 Pd   -0.02140    0.03523   -0.00806
  4 Pd    0.01204   -0.01140   -0.04227
  5 Pd   -0.00554    0.00999   -0.02724
  6 Pd    0.02322   -0.01104    0.06429
  7 Pd    0.01103    0.03348    0.03400
  8 Au   -0.05903    0.03275    0.00684
  9 Au    0.03104    0.08104   -0.00202
 10 Pd   -0.01732    0.02578   -0.06976
 11 Pd   -0.04206    0.01637   -0.04046
 12 Pd   -0.00618    0.02746    0.04490
 13 Pd   -0.03355    0.04068    0.04431
 14 Au    0.09084   -0.00202    0.01417
 15 Au   -0.02705   -0.04162    0.07740
 16 Pd   -0.03367   -0.01182   -0.08471
 17 Pd    0.02743    0.01295   -0.07043
 18 Pd   -0.03856    0.02577   -0.06230
 19 Pd    0.00515    0.01946   -0.00843
 20 Pd    0.05689    0.06140   -0.01033
 21 Au    0.04819   -0.00892    0.03721
 22 Pd   -0.01874    0.00660   -0.03888
 23 Pd   -0.03019    0.03105   -0.01542
 24 Pd    0.00988   -0.02256    0.02394
 25 Pd    0.02140   -0.01312    0.00725
 26 Pd    0.02121    0.05332   -0.04243
 27 Pd   -0.01776   -0.05118    0.01224
 28 Pd    0.00477   -0.01826   -0.00691
 29 Pd    0.04720   -0.03902    0.02079
 30 Pd   -0.00634   -0.01255    0.08004
 31 Pd   -0.01634   -0.02201    0.09612
 32 Pd   -0.05676   -0.00269   -0.00148
 33 Au   -0.03993   -0.00619    0.01357
 34 Pd    0.00912    0.00492   -0.07230
 35 Pd    0.00693   -0.01129   -0.05649
 36 Pd   -0.01063   -0.01880    0.10270
 37 Pd    0.01127   -0.01784    0.07185
 38 Pd    0.03530   -0.06654    0.01338
 39 Pd    0.06940   -0.01705   -0.00825
 40 Pd    0.03895   -0.01965   -0.06049
 41 Pd    0.02647   -0.00997   -0.06580
 42 Au   -0.04035    0.04177    0.05259
 43 Pd   -0.05454   -0.00024   -0.02992
 44 Au   -0.02102   -0.06772    0.04705
 45 Pd   -0.04146   -0.02787   -0.01128
 46 Pd   -0.01307    0.01930   -0.00114
 47 Pd    0.01711   -0.00462    0.00066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299727   -0.042463   10.100673    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096471    2.171629   10.004654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593220    4.035856   10.777463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807364    1.814544   10.771817    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259510    3.676856   11.532898    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475912    1.470248   11.516941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916516    3.334088   12.467355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133328    1.112544   12.467628    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694915    2.922461   13.224332    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885340    0.703786   13.239594    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412116    2.542347   14.078849    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614908    0.349979   14.080362    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057820    2.196375   14.918632    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295963   -0.012482   14.913821    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.776693    1.824103   15.773341    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.604954    4.048343   15.770377    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536320    1.427849   16.521699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325643    3.651457   16.519530    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209138    1.076347   17.443469    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.948530    3.265964   17.475362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867922    0.717933   18.207097    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659604    2.918710   18.386417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576343    0.346432   18.889873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.411829    2.554358   18.888591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904719    4.399440   10.120231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703726    6.576479   10.122920    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181446    8.392912   10.797166    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400922    6.242953   10.800084    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864644    8.070045   11.528353    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050332    5.884434   11.569022    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538624    7.731813   12.481627    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.721474    5.541546   12.489839    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289180    7.321129   13.268007    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.512507    5.151034   13.240065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972588    6.953611   14.098307    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186436    4.765059   14.097892    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657663    6.618622   14.924710    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849508    4.410139   14.928210    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390086    6.255957   15.749690    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148883    8.417626   15.740933    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087112    5.851755   16.518774    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886840    8.033538   16.522400    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.754027    5.503593   17.554906    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604772    7.711633   17.431837    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.498831    5.175634   18.350068    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285170    7.344373   18.183294    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186647    4.792379   18.901149    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.891001    7.020787   18.927523    ( 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 17:13:28  -138.134766  -2.59
iter:   2 17:14:19  -138.085234  -3.37  -2.80
iter:   3 17:15:11  -138.253738c -3.73  -2.96
iter:   4 17:16:10  -138.061454c -4.04  -2.57
iter:   5 17:17:36  -138.054769c -4.66  -3.15
iter:   6 17:18:48  -138.053010c -4.79  -3.31
iter:   7 17:20:05  -138.051709c -5.08  -3.46
iter:   8 17:21:22  -138.051893c -5.37  -3.54
iter:   9 17:22:37  -138.051591c -5.51  -3.65
iter:  10 17:23:54  -138.054418c -5.30  -3.63
iter:  11 17:25:00  -138.051060c -5.82  -3.52
iter:  12 17:26:10  -138.051160c -6.24  -3.89
iter:  13 17:27:19  -138.050945c -6.40  -3.99
iter:  14 17:28:29  -138.051185c -6.46  -4.09c
iter:  15 17:29:36  -138.050949c -6.67  -4.21c
iter:  16 17:30:45  -138.051094c -6.78  -4.30c
iter:  17 17:31:51  -138.050921c -7.13  -4.30c
iter:  18 17:32:58  -138.050955c -7.24  -4.43c
iter:  19 17:34:07  -138.050907c -7.39  -4.58c
iter:  20 17:35:15  -138.050987c -7.52c -4.62c

Converged after 20 iterations.

Dipole moment: (-156.056240, 1.034431, 0.034794) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.859785
Potential:      +31.759277
External:        +0.000000
XC:             +75.021009
Entropy (-ST):   -2.655844
Local:           -3.643566
--------------------------
Free energy:   -139.378909
Extrapolated:  -138.050987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42796    1.49166
  0   360     -0.42067    1.46352
  0   361     -0.39383    1.35190
  0   362     -0.37979    1.28894

  1   359     -0.35966    1.19425
  1   360     -0.34936    1.14423
  1   361     -0.32891    1.04295
  1   362     -0.32310    1.01393


Fermi level: -0.32031

No gap

Forces in eV/Ang:
  0 Pd   -0.00121   -0.00723   -0.02812
  1 Au    0.00406    0.01101   -0.00346
  2 Pd   -0.01643   -0.01655    0.02025
  3 Pd    0.00550    0.02943   -0.00535
  4 Pd    0.03007   -0.01665   -0.01822
  5 Pd    0.00730   -0.01931    0.00451
  6 Pd    0.01527   -0.00039    0.03585
  7 Pd    0.00961   -0.00744    0.01095
  8 Au   -0.01014    0.04428    0.00350
  9 Au   -0.02865    0.00380    0.00336
 10 Pd   -0.02748    0.02644   -0.05199
 11 Pd   -0.00729   -0.00662   -0.05426
 12 Pd    0.01709    0.00703    0.03416
 13 Pd   -0.01190    0.01450    0.02371
 14 Au    0.01443   -0.02834    0.01625
 15 Au    0.01670   -0.01028    0.02942
 16 Pd    0.00062    0.00099   -0.03352
 17 Pd    0.00538    0.00728   -0.02892
 18 Pd   -0.03243    0.01706   -0.06805
 19 Pd    0.00677    0.02991   -0.02130
 20 Pd    0.02847    0.02594   -0.02469
 21 Au    0.02294   -0.00781    0.02045
 22 Pd   -0.00372    0.01291   -0.00382
 23 Pd   -0.01848    0.01003    0.00195
 24 Pd    0.00378   -0.00805   -0.00170
 25 Pd   -0.00082   -0.01086    0.00377
 26 Pd    0.01035    0.00906    0.00233
 27 Pd   -0.00171   -0.02038    0.02021
 28 Pd    0.02033   -0.02251    0.00907
 29 Pd    0.03106   -0.02009    0.02082
 30 Pd    0.00064   -0.00109    0.02784
 31 Pd    0.00698   -0.01535    0.03635
 32 Pd   -0.01808    0.03534   -0.00758
 33 Au   -0.03418   -0.01502    0.04225
 34 Pd   -0.01162    0.00862   -0.05881
 35 Pd    0.01248    0.00242   -0.05897
 36 Pd    0.00613   -0.00932    0.06209
 37 Pd   -0.01592   -0.00312    0.05303
 38 Pd    0.02752   -0.03503    0.00484
 39 Pd    0.04881   -0.01045   -0.01412
 40 Pd    0.02023    0.00641   -0.02307
 41 Pd   -0.01175   -0.00983   -0.02357
 42 Au   -0.04754    0.03867    0.02762
 43 Pd   -0.03874   -0.01189   -0.02790
 44 Au   -0.00181   -0.02494    0.01548
 45 Pd   -0.02596   -0.01450   -0.03004
 46 Pd   -0.01916    0.00876    0.00657
 47 Pd    0.02240   -0.00476    0.00415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301595   -0.046258   10.099993    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099679    2.170373   10.005191    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591384    4.032945   10.778435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807563    1.818617   10.767366    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262914    3.674642   11.521802    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475594    1.468649   11.508901    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916144    3.333802   12.475922    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133890    1.113977   12.470613    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691586    2.929580   13.224907    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882416    0.707151   13.238698    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406652    2.547623   14.066083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611448    0.350961   14.068526    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061562    2.196840   14.925347    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295128   -0.010405   14.919153    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782991    1.822265   15.777506    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605055    4.046276   15.783045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536034    1.427887   16.510588    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327450    3.653337   16.510170    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205545    1.078017   17.435338    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.950863    3.268836   17.478055    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872216    0.723736   18.204210    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662989    2.919420   18.399609    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574436    0.346786   18.880774    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.409830    2.556518   18.880363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907611    4.397214   10.127688    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706946    6.573041   10.130659    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184034    8.394574   10.794084    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401521    6.238516   10.801827    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866770    8.067430   11.522670    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054315    5.881696   11.568554    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537152    7.732770   12.491207    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.720527    5.540682   12.502639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285055    7.326240   13.266045    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506084    5.148312   13.245735    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970199    6.956189   14.086094    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187195    4.765636   14.085619    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658883    6.614829   14.940144    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849912    4.407968   14.942117    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394170    6.247995   15.752514    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157689    8.415678   15.737741    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092566    5.851483   16.510249    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886474    8.030367   16.513139    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.748839    5.507235   17.570740    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600090    7.708708   17.430149    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.495585    5.171155   18.361282    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279459    7.342410   18.178275    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184289    4.796373   18.895954    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.888781    7.024231   18.924317    ( 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 17:37:10  -138.127467  -2.73
iter:   2 17:38:23  -138.178127  -3.37  -2.81
iter:   3 17:39:32  -138.260607c -3.68  -2.72
iter:   4 17:40:39  -138.068287c -4.06  -2.57
iter:   5 17:41:46  -138.063102c -4.81  -3.17
iter:   6 17:42:55  -138.060087c -4.93  -3.30
iter:   7 17:44:03  -138.059484c -5.14  -3.47
iter:   8 17:45:11  -138.059467c -5.45  -3.62
iter:   9 17:46:19  -138.059574c -5.60  -3.74
iter:  10 17:47:27  -138.059879c -5.59  -3.62
iter:  11 17:48:34  -138.059120c -6.10  -3.79
iter:  12 17:49:42  -138.058881c -6.30  -3.97
iter:  13 17:50:50  -138.058948c -6.54  -4.10c
iter:  14 17:51:58  -138.058903c -6.58  -4.21c
iter:  15 17:53:06  -138.058737c -6.78  -4.38c
iter:  16 17:54:14  -138.058913c -7.01  -4.35c
iter:  17 17:55:22  -138.058829c -7.37  -4.41c
iter:  18 17:56:29  -138.058795c -7.49c -4.59c

Converged after 18 iterations.

Dipole moment: (-156.057326, 1.199548, 0.034031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.749396
Potential:      +31.643463
External:        +0.000000
XC:             +75.008854
Entropy (-ST):   -2.652282
Local:           -3.635575
--------------------------
Free energy:   -139.384936
Extrapolated:  -138.058795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43203    1.49488
  0   360     -0.42297    1.45991
  0   361     -0.39609    1.34766
  0   362     -0.38268    1.28742

  1   359     -0.36358    1.19760
  1   360     -0.35163    1.13955
  1   361     -0.33292    1.04691
  1   362     -0.32622    1.01342


Fermi level: -0.32353

No gap

Forces in eV/Ang:
  0 Pd   -0.00022   -0.00905    0.00396
  1 Au   -0.00463    0.01112    0.00145
  2 Pd    0.01028   -0.00430    0.02307
  3 Pd    0.01330   -0.00629    0.02538
  4 Pd    0.00788   -0.00449    0.01137
  5 Pd    0.01066   -0.02125    0.02436
  6 Pd    0.02032   -0.00691    0.00084
  7 Pd   -0.00547   -0.01776   -0.00705
  8 Au   -0.01701   -0.01577    0.01744
  9 Au   -0.00265    0.00781   -0.01268
 10 Pd    0.01257   -0.00533   -0.00933
 11 Pd    0.00159   -0.00901   -0.01776
 12 Pd   -0.00784   -0.00084    0.00059
 13 Pd    0.00734   -0.00449   -0.00887
 14 Au   -0.00048   -0.01123   -0.01116
 15 Au    0.00297   -0.00141    0.01190
 16 Pd    0.00608   -0.00178    0.00097
 17 Pd    0.00822    0.00459   -0.00069
 18 Pd   -0.00135    0.00001   -0.04943
 19 Pd    0.00051    0.02100   -0.01477
 20 Pd   -0.01846   -0.00967   -0.02428
 21 Au   -0.01761    0.00806   -0.00629
 22 Pd    0.00696    0.01027    0.00532
 23 Pd    0.00505   -0.01047    0.00472
 24 Pd   -0.00498    0.00756   -0.00986
 25 Pd   -0.00643   -0.00794    0.00465
 26 Pd    0.00256   -0.01243    0.01846
 27 Pd    0.00239   -0.00191    0.04246
 28 Pd    0.00598   -0.00473    0.01491
 29 Pd    0.00751    0.00396    0.00611
 30 Pd    0.02094   -0.01652   -0.01166
 31 Pd    0.01307    0.00044   -0.00391
 32 Pd   -0.02224    0.00031    0.00009
 33 Au    0.01747    0.02639    0.01407
 34 Pd    0.00325   -0.00792   -0.01287
 35 Pd    0.00065    0.01222   -0.01801
 36 Pd   -0.00261    0.00471    0.00272
 37 Pd   -0.00766    0.01273    0.01191
 38 Pd    0.02430    0.01168   -0.01413
 39 Pd   -0.00628   -0.01519   -0.00226
 40 Pd   -0.02090    0.01655    0.00742
 41 Pd   -0.01537    0.00603    0.00284
 42 Au   -0.00853    0.00271    0.00830
 43 Pd   -0.01432   -0.01229   -0.01687
 44 Au   -0.00526    0.02048   -0.00974
 45 Pd    0.00436    0.01040   -0.03947
 46 Pd   -0.01223    0.00340   -0.00520
 47 Pd   -0.00750    0.00996    0.00255

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.431    30.431   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.493   113.493   1.1% |
Hamiltonian:                                20.385     0.105   0.0% |
 Atomic:                                     5.406     4.321   0.0% |
  XC Correction:                             1.085     1.085   0.0% |
 Calculate atomic Hamiltonians:             10.009    10.009   0.1% |
 Communicate:                                0.056     0.056   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.750     4.750   0.0% |
LCAO initialization:                       109.559     0.323   0.0% |
 LCAO eigensolver:                           7.069     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           0.420     0.420   0.0% |
  Potential matrix:                          6.513     6.513   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                             100.897   100.897   1.0% |
 Set positions (LCAO WFS):                   1.270     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.705     0.705   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.749     0.749   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                9604.811   256.482   2.6% ||
 Davidson:                                8110.755  1401.761  14.1% |-----|
  Apply H:                                 850.059   833.746   8.4% |--|
   HMM T:                                   16.313    16.313   0.2% |
  Subspace diag:                          1429.120     0.037   0.0% |
   calc_h_matrix:                         1089.312   234.805   2.4% ||
    Apply H:                               854.507   836.551   8.4% |--|
     HMM T:                                 17.956    17.956   0.2% |
   diagonalize:                             23.520    23.520   0.2% |
   rotate_psi:                             316.251   316.251   3.2% ||
  calc. matrices:                         3053.765  1361.747  13.7% |----|
   Apply H:                               1692.019  1659.555  16.7% |------|
    HMM T:                                  32.464    32.464   0.3% |
  diagonalize:                             800.117   800.117   8.1% |--|
  rotate_psi:                              575.934   575.934   5.8% |-|
 Density:                                  793.276     0.007   0.0% |
  Atomic density matrices:                   1.622     1.622   0.0% |
  Mix:                                     308.901   308.901   3.1% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          482.621   482.615   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              418.618     2.213   0.0% |
  Atomic:                                   59.285    33.118   0.3% |
   XC Correction:                           26.167    26.167   0.3% |
  Calculate atomic Hamiltonians:           245.477   245.477   2.5% ||
  Communicate:                               0.551     0.551   0.0% |
  Poisson:                                   1.156     1.156   0.0% |
  XC 3D grid:                              109.934   109.934   1.1% |
 Orthonormalize:                            25.680     0.003   0.0% |
  calc_s_matrix:                             4.531     4.531   0.0% |
  inverse-cholesky:                          0.590     0.590   0.0% |
  projections:                              14.003    14.003   0.1% |
  rotate_psi_s:                              6.554     6.554   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.588    55.588   0.6% |
-------------------------------------------------------------------
Total:                                              9935.050 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 17:56:50 2023
