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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 04:24:02 2023
Arch:   x86_64
Pid:    49098
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.23 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:27:44  -178.046251
iter:   2 04:29:01  -166.054173  -1.29  -1.20
iter:   3 04:30:17  -160.288592  -1.56  -1.27
iter:   4 04:31:34  -191.680181  -0.73  -1.31
iter:   5 04:32:52  -147.557426  -1.01  -1.31
iter:   6 04:34:08  -143.093606  -1.78  -1.75
iter:   7 04:35:25  -141.508233  -2.24  -1.77
iter:   8 04:36:41  -138.375456  -2.03  -1.86
iter:   9 04:37:58  -137.884190  -2.34  -1.97
iter:  10 04:39:15  -137.922117  -2.71  -2.08
iter:  11 04:40:32  -137.732882c -3.21  -2.14
iter:  12 04:41:49  -137.661701c -3.15  -2.21
iter:  13 04:42:46  -137.582250c -2.97  -2.30
iter:  14 04:43:43  -137.452258c -3.58  -2.38
iter:  15 04:44:40  -137.405998c -3.66  -2.54
iter:  16 04:45:37  -137.385372c -3.54  -2.72
iter:  17 04:46:34  -137.386526c -3.97  -2.92
iter:  18 04:47:31  -137.387981c -4.55  -2.97
iter:  19 04:48:29  -137.384046c -4.91  -2.97
iter:  20 04:49:37  -137.379432c -4.64  -3.03
iter:  21 04:50:58  -137.378871c -5.08  -3.13
iter:  22 04:52:19  -137.379212c -5.47  -3.20
iter:  23 04:53:41  -137.379800c -5.34  -3.25
iter:  24 04:55:02  -137.385552c -5.12  -3.41
iter:  25 04:56:23  -137.379913c -5.33  -3.28
iter:  26 04:57:44  -137.378897c -5.96  -3.59
iter:  27 04:59:05  -137.378562c -6.49  -3.79
iter:  28 05:00:26  -137.378414c -6.54  -3.87
iter:  29 05:01:48  -137.378135c -6.21  -3.92
iter:  30 05:03:09  -137.378022c -6.42  -4.07c
iter:  31 05:04:30  -137.378038c -6.60  -4.05c
iter:  32 05:05:51  -137.378001c -7.05  -4.15c
iter:  33 05:07:12  -137.377922c -7.03  -4.29c
iter:  34 05:08:33  -137.377925c -7.51c -4.52c

Converged after 34 iterations.

Dipole moment: (-158.484283, -1.709245, -0.092004) |e|*Ang

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

Kinetic:       -229.383861
Potential:      +30.821181
External:        +0.000000
XC:             +65.685061
Entropy (-ST):   -2.557858
Local:           -3.221377
--------------------------
Free energy:   -138.656854
Extrapolated:  -137.377925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38420    1.54614
  0   355     -0.37599    1.51669
  0   356     -0.36131    1.46087
  0   357     -0.32168    1.29153

  1   354     -0.31886    1.27859
  1   355     -0.30338    1.20579
  1   356     -0.28955    1.13870
  1   357     -0.27667    1.07508


Fermi level: -0.26163

No gap

Forces in eV/Ang:
  0 Pd    0.11927   -0.07654    0.29883
  1 Pd    0.17626   -0.12287    0.33002
  2 Pd   -0.29564    0.10486   -0.02532
  3 Pd   -0.13092    0.09739   -0.05082
  4 Au    0.16824    0.03859   -0.61572
  5 Au   -0.14881   -0.14162   -0.61799
  6 Pd    0.07970    0.25502   -0.24515
  7 Pd   -0.05333   -0.11742   -0.15255
  8 Pd    0.02805    0.18447   -0.18896
  9 Au    0.07869   -0.25100   -0.35861
 10 Pd   -0.03242   -0.06398    0.22087
 11 Pd    0.20756   -0.21673    0.15731
 12 Au   -0.29802    0.26697   -0.18467
 13 Pd   -0.19664   -0.21631   -0.26041
 14 Au    0.14955   -0.09231    0.29164
 15 Au    0.10406    0.23758   -0.02485
 16 Pd    0.01518   -0.29637    0.01060
 17 Pd    0.08338    0.12123   -0.14475
 18 Au    0.02921   -0.11786    0.65993
 19 Pd    0.20053    0.15986    0.41576
 20 Pd    0.22488   -0.02186    0.09918
 21 Pd   -0.12246    0.01896    0.09279
 22 Pd   -0.13557   -0.05330   -0.39979
 23 Au   -0.18500   -0.01813    0.22772
 24 Pd    0.11733   -0.02923    0.46760
 25 Pd   -0.05284   -0.08318    0.42716
 26 Pd   -0.00993    0.06328   -0.00841
 27 Au    0.02952    0.12262   -0.45302
 28 Pd   -0.03579   -0.19248   -0.31018
 29 Pd    0.21744    0.09694   -0.19973
 30 Pd   -0.12789   -0.00958    0.08685
 31 Pd   -0.10836    0.03739   -0.06192
 32 Pd    0.00074   -0.08549    0.19953
 33 Pd   -0.08015    0.05788    0.14328
 34 Pd    0.08049   -0.18161    0.10655
 35 Pd    0.03190    0.22700    0.19399
 36 Pd   -0.09349    0.17048   -0.14708
 37 Pd   -0.10919    0.34166   -0.18743
 38 Pd   -0.01881    0.06560   -0.25146
 39 Pd    0.02430   -0.33096   -0.07363
 40 Pd    0.28929   -0.03202   -0.18565
 41 Pd    0.14999   -0.19918    0.13330
 42 Pd   -0.02749    0.09288    0.30558
 43 Pd   -0.21764   -0.13559    0.16457
 44 Pd   -0.23645    0.12794   -0.00323
 45 Au   -0.11930    0.12744    0.38989
 46 Au    0.11351   -0.02253    0.11964
 47 Pd    0.12109    0.08898   -0.39889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292813   -0.007654   10.029883    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093698    2.186358   10.033002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558543    4.041335   10.816855    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779828    1.841943   10.814304    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297710    3.668267   11.577201    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470818    1.451601   11.576974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981635    3.323470   12.433645    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173146    1.087580   12.442905    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693318    2.949973   13.258651    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903196    0.707782   13.241686    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380050    2.558688   14.119020    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608863    0.344768   14.112664    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.046270    2.225342   14.897852    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261222   -0.021631   14.890278    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807876    1.822973   15.764870    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598513    4.054607   15.733222    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487218    1.436127   16.556153    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289224    3.676532   16.540618    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181400    1.087537   17.440472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993719    3.313954   17.416056    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917815    0.730696   18.203785    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678268    2.933423   18.203146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574550    0.361111   18.973274    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364793    2.563273   19.036025    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882992    4.394367   10.046760    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661161    6.587617   10.042716    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177486    8.434467   10.818546    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.386245    6.241756   10.774085    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867679    8.042450   11.607755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097816    5.872747   11.618800    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551248    7.694300   12.466844    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758015    5.500352   12.451967    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280960    7.320268   13.297500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477685    5.135960   13.291874    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981714    6.944215   14.107588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181669    4.786430   14.116332    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657096    6.612983   14.901612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860340    4.431456   14.897577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381412    6.236055   15.710560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180909    8.395044   15.728343    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105001    5.859851   16.536528    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886258    8.041780   16.568423    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766103    5.505900   17.405038    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.542273    7.681698   17.390937    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462055    5.142966   18.193543    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268956    7.341561   18.232855    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189830    4.761477   19.025217    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.985774    6.971273   18.973364    ( 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 05:10:37  -147.048098  -1.39
iter:   2 05:12:02  -184.635542  -1.14  -1.77
iter:   3 05:13:27  -142.720501  -1.69  -1.44
iter:   4 05:14:49  -138.536120  -2.19  -1.98
iter:   5 05:16:03  -137.998826  -2.85  -2.34
iter:   6 05:17:23  -138.049139  -3.08  -2.47
iter:   7 05:18:44  -137.819905c -3.33  -2.44
iter:   8 05:20:04  -137.757121c -4.10  -2.63
iter:   9 05:21:24  -137.741630c -3.75  -2.77
iter:  10 05:22:45  -137.731557c -4.05  -2.87
iter:  11 05:24:06  -137.728082c -4.66  -3.01
iter:  12 05:25:27  -137.730176c -4.65  -3.08
iter:  13 05:26:48  -137.736162c -4.86  -3.10
iter:  14 05:28:08  -137.724490c -4.50  -3.07
iter:  15 05:29:29  -137.724554c -5.04  -3.37
iter:  16 05:30:49  -137.724249c -5.53  -3.48
iter:  17 05:32:11  -137.723437c -5.48  -3.57
iter:  18 05:33:32  -137.723273c -5.58  -3.68
iter:  19 05:34:54  -137.725043c -5.55  -3.80
iter:  20 05:36:14  -137.722873c -6.03  -3.54
iter:  21 05:37:36  -137.722819c -6.45  -3.98
iter:  22 05:38:58  -137.722851c -6.55  -4.04c
iter:  23 05:40:20  -137.722717c -6.62  -4.07c
iter:  24 05:41:41  -137.722710c -6.73  -4.20c
iter:  25 05:43:03  -137.722741c -7.07  -4.28c
iter:  26 05:44:23  -137.722696c -7.16  -4.22c
iter:  27 05:45:46  -137.722682c -7.31  -4.30c
iter:  28 05:47:07  -137.722709c -7.28  -4.45c
iter:  29 05:48:29  -137.722689c -7.48c -4.52c

Converged after 29 iterations.

Dipole moment: (-156.623274, -1.675092, -0.090834) |e|*Ang

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

Kinetic:       -237.919820
Potential:      +37.926061
External:        +0.000000
XC:             +66.746529
Entropy (-ST):   -2.556168
Local:           -3.197376
--------------------------
Free energy:   -139.000773
Extrapolated:  -137.722689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38885    1.53611
  0   355     -0.38067    1.50634
  0   356     -0.36551    1.44783
  0   357     -0.31957    1.24708

  1   354     -0.32649    1.27925
  1   355     -0.31315    1.21668
  1   356     -0.29697    1.13836
  1   357     -0.27821    1.04546


Fermi level: -0.26911

No gap

Forces in eV/Ang:
  0 Pd    0.08129   -0.06394    0.13232
  1 Pd    0.14652   -0.12552    0.12470
  2 Pd   -0.01413    0.06536    0.03070
  3 Pd   -0.02141   -0.00099   -0.06597
  4 Au   -0.09155    0.09267   -0.22779
  5 Au   -0.11629    0.03021   -0.27209
  6 Pd   -0.04461    0.05951    0.07409
  7 Pd   -0.09380    0.02527    0.02890
  8 Pd    0.02127   -0.04752    0.01953
  9 Au    0.09930    0.02798    0.09003
 10 Pd   -0.10531   -0.02666   -0.16189
 11 Pd   -0.06383    0.02222   -0.08232
 12 Au    0.12222   -0.09574    0.03928
 13 Pd    0.06469   -0.00992    0.04382
 14 Au   -0.12033    0.01729   -0.13899
 15 Au   -0.10503    0.03058    0.06174
 16 Pd    0.14934   -0.04583    0.04506
 17 Pd    0.04456    0.01015    0.16819
 18 Au    0.06897    0.01676    0.21270
 19 Pd    0.08480    0.01575    0.16116
 20 Pd    0.04197   -0.03073    0.04119
 21 Pd    0.01113    0.08091    0.06701
 22 Pd   -0.06300   -0.00855   -0.18377
 23 Au   -0.16339    0.09604    0.04319
 24 Pd    0.05237    0.00574    0.17499
 25 Pd   -0.02883   -0.02715    0.24457
 26 Pd    0.00640   -0.06444   -0.05715
 27 Au    0.08290   -0.02537   -0.13563
 28 Pd   -0.03515   -0.05668   -0.18766
 29 Pd   -0.02747    0.13090   -0.11298
 30 Pd   -0.03602   -0.04198   -0.01192
 31 Pd   -0.01173    0.09114    0.09754
 32 Pd   -0.01231   -0.09409   -0.09417
 33 Pd    0.07206   -0.00050   -0.17169
 34 Pd    0.04876    0.05095   -0.06233
 35 Pd   -0.07311    0.08377   -0.14828
 36 Pd   -0.05393   -0.01636   -0.00060
 37 Pd    0.08482   -0.03943   -0.00698
 38 Pd   -0.00263    0.10202    0.08431
 39 Pd   -0.03952    0.03848    0.02725
 40 Pd    0.03220   -0.02426    0.07208
 41 Pd    0.02842   -0.11033   -0.07847
 42 Pd    0.05292   -0.04758    0.17017
 43 Pd   -0.00322   -0.11759    0.07922
 44 Pd   -0.03004    0.04530    0.00934
 45 Au   -0.04808   -0.07130    0.17530
 46 Au   -0.01627    0.02874   -0.03227
 47 Pd    0.02521    0.02270   -0.22225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305624   -0.017306   10.053313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115838    2.168083   10.056275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549551    4.051856   10.819962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774005    1.844220   10.805038    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290728    3.680476   11.534374    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453027    1.451786   11.528709    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978177    3.336975   12.436613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160436    1.087761   12.442662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696593    2.948739   13.256374    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917198    0.705004   13.243800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366458    2.553874   14.104786    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606216    0.342134   14.106534    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.053787    2.220279   14.898081    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264242   -0.028160   14.889195    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796937    1.822803   15.755160    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588313    4.064169   15.740111    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505735    1.423265   16.561889    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296690    3.680749   16.557491    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190498    1.086673   17.482555    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008956    3.319802   17.445867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928449    0.726425   18.211230    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676606    2.943720   18.213570    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563560    0.358760   18.941108    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.340390    2.574495   19.046876    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892241    4.394345   10.079527    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656358    6.582272   10.082942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178020    8.428196   10.811395    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397044    6.241691   10.746458    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862528    8.030828   11.577321    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099829    5.891037   11.600159    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543724    7.688963   12.467533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753923    5.512346   12.462294    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279482    7.306733   13.290968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484467    5.137323   13.274540    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989619    6.945936   14.102637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173570    4.802195   14.103090    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648242    6.615191   14.897920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867958    4.435074   14.892117    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380630    6.250065   15.714616    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176704    8.391575   15.729842    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116032    5.856116   16.540717    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893401    8.023474   16.562170    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771856    5.502405   17.433232    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.536526    7.664075   17.404612    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.452586    5.151617   18.194598    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260178    7.336034   18.263748    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.190647    4.764415   19.024241    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991817    6.976220   18.936545    ( 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 05:50:27  -141.542837  -1.82
iter:   2 05:51:47  -158.563927  -1.55  -1.98
iter:   3 05:53:08  -139.812728  -2.06  -1.65
iter:   4 05:54:28  -138.088393  -2.65  -2.19
iter:   5 05:55:49  -137.907542  -3.25  -2.57
iter:   6 05:57:09  -137.946002c -3.65  -2.70
iter:   7 05:58:29  -137.846119c -4.10  -2.70
iter:   8 05:59:51  -137.837813c -4.33  -2.98
iter:   9 06:01:05  -137.834871c -4.34  -3.09
iter:  10 06:02:06  -137.833184c -4.81  -3.24
iter:  11 06:03:07  -137.832216c -5.10  -3.34
iter:  12 06:04:09  -137.833699c -5.11  -3.47
iter:  13 06:05:10  -137.832699c -5.34  -3.48
iter:  14 06:06:11  -137.831924c -5.78  -3.55
iter:  15 06:07:12  -137.831873c -5.93  -3.75
iter:  16 06:08:13  -137.831474c -5.88  -3.77
iter:  17 06:09:15  -137.831394c -6.06  -3.99
iter:  18 06:10:16  -137.831403c -6.47  -4.13c
iter:  19 06:11:16  -137.831393c -6.80  -4.13c
iter:  20 06:12:16  -137.831356c -6.75  -4.12c
iter:  21 06:13:16  -137.831346c -6.89  -4.27c
iter:  22 06:14:17  -137.831334c -7.19  -4.37c
iter:  23 06:15:17  -137.831340c -7.40c -4.47c

Converged after 23 iterations.

Dipole moment: (-155.573742, -1.702439, -0.087472) |e|*Ang

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

Kinetic:       -239.947944
Potential:      +39.471701
External:        +0.000000
XC:             +67.140813
Entropy (-ST):   -2.545117
Local:           -3.223352
--------------------------
Free energy:   -139.103898
Extrapolated:  -137.831340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39363    1.52121
  0   355     -0.38811    1.50079
  0   356     -0.37127    1.43513
  0   357     -0.32503    1.23076

  1   354     -0.33075    1.25762
  1   355     -0.32339    1.22299
  1   356     -0.30358    1.12705
  1   357     -0.28080    1.01381


Fermi level: -0.27803

No gap

Forces in eV/Ang:
  0 Pd    0.03169   -0.03472    0.01194
  1 Pd    0.06492   -0.07041    0.03698
  2 Pd    0.04731    0.00998    0.01526
  3 Pd    0.01589   -0.04468   -0.01582
  4 Au   -0.03040   -0.01435   -0.10955
  5 Au   -0.04866    0.02328   -0.12900
  6 Pd   -0.09891   -0.01086    0.15455
  7 Pd   -0.04273    0.07062    0.10701
  8 Pd    0.00862   -0.03206    0.00096
  9 Au   -0.03729    0.01003   -0.02462
 10 Pd    0.00414    0.02708   -0.10551
 11 Pd   -0.01657    0.05907   -0.10849
 12 Au   -0.03624   -0.00033    0.09482
 13 Pd    0.05676    0.05599    0.08388
 14 Au    0.02786    0.00945    0.01923
 15 Au    0.02387   -0.04795   -0.00023
 16 Pd    0.06332    0.05772   -0.05573
 17 Pd    0.01768   -0.06083    0.01037
 18 Au    0.03962    0.04065    0.09301
 19 Pd    0.02667   -0.04395    0.03952
 20 Pd   -0.03072    0.00229   -0.03477
 21 Pd    0.00709    0.01093   -0.01098
 22 Pd   -0.00257    0.01329   -0.04245
 23 Au   -0.09131    0.08119    0.02350
 24 Pd   -0.00314    0.02375    0.02440
 25 Pd    0.00944   -0.00141    0.03236
 26 Pd    0.05183   -0.03155    0.00201
 27 Au    0.04816   -0.04360   -0.09169
 28 Pd   -0.05736    0.07645   -0.10075
 29 Pd   -0.04884    0.03982   -0.07504
 30 Pd    0.01285    0.03796    0.03119
 31 Pd   -0.00660    0.01105    0.16493
 32 Pd    0.00403    0.04756   -0.11466
 33 Pd    0.02645   -0.01998   -0.06854
 34 Pd   -0.04186    0.05645   -0.06249
 35 Pd   -0.02520   -0.08719   -0.06711
 36 Pd    0.04741   -0.05190    0.04202
 37 Pd   -0.00402   -0.07091    0.06598
 38 Pd   -0.00639   -0.01219    0.08634
 39 Pd   -0.02945    0.04183    0.08362
 40 Pd   -0.05071   -0.04789   -0.02659
 41 Pd   -0.00507    0.03753   -0.20485
 42 Pd    0.04303   -0.07545    0.08179
 43 Pd    0.06556   -0.02249    0.03084
 44 Pd    0.03674   -0.00539    0.04770
 45 Au   -0.01640   -0.01796    0.07727
 46 Au   -0.03778    0.01584    0.01230
 47 Pd   -0.01820   -0.00706   -0.02658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315526   -0.026097   10.066043    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134006    2.151045   10.072702    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549748    4.057880   10.822800    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772788    1.839966   10.799231    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286095    3.683029   11.498406    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438827    1.453467   11.488251    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964431    3.342804   12.455958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149787    1.096148   12.455475    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699168    2.945981   13.253675    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917666    0.702694   13.237234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362121    2.555251   14.088083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605346    0.346921   14.091439    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.048108    2.221462   14.909042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270826   -0.025089   14.897399    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798706    1.823021   15.757720    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589289    4.063440   15.742113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520712    1.423577   16.556339    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302505    3.675206   16.562962    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.199253    1.090628   17.516506    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019875    3.317525   17.465765    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930284    0.725069   18.210073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675675    2.948858   18.216577    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558051    0.359200   18.920200    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.317778    2.589100   19.056194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896191    4.397250   10.098922    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655458    6.579382   10.105472    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185143    8.422496   10.809186    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407532    6.237077   10.719783    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852607    8.035239   11.550039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.096234    5.903634   11.581526    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541557    7.692241   12.472959    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750470    5.518270   12.487517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279545    7.307743   13.275362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489458    5.135693   13.260983    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.987446    6.952207   14.093642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167781    4.798085   14.091650    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650711    6.610730   14.900795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868764    4.430370   14.897220    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379292    6.253809   15.724971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171556    8.392487   15.740918    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115984    5.847998   16.536469    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896742    8.020280   16.533657    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779335    5.491984   17.457136    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.541146    7.653636   17.415183    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.451833    5.155177   18.201408    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.253705    7.333135   18.288861    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.187020    4.767307   19.026897    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.992687    6.977887   18.916250    ( 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 06:16:47  -138.612639  -2.15
iter:   2 06:17:48  -140.713202  -2.35  -2.31
iter:   3 06:18:49  -138.714353  -2.66  -2.09
iter:   4 06:19:50  -137.914038  -3.39  -2.33
iter:   5 06:21:09  -137.908386  -3.80  -2.94
iter:   6 06:22:33  -137.892368c -4.36  -2.93
iter:   7 06:23:57  -137.886565c -4.43  -3.12
iter:   8 06:25:21  -137.885622c -4.76  -3.28
iter:   9 06:26:46  -137.887582c -5.05  -3.40
iter:  10 06:28:10  -137.885828c -5.27  -3.38
iter:  11 06:29:34  -137.884436c -5.50  -3.49
iter:  12 06:30:58  -137.884529c -5.51  -3.69
iter:  13 06:32:23  -137.884453c -5.88  -3.79
iter:  14 06:33:47  -137.884333c -6.23  -3.90
iter:  15 06:35:05  -137.884178c -5.99  -3.95
iter:  16 06:36:27  -137.884326c -6.31  -4.14c
iter:  17 06:37:46  -137.884045c -6.66  -3.98
iter:  18 06:39:07  -137.884049c -7.08  -4.30c
iter:  19 06:40:27  -137.884049c -6.97  -4.36c
iter:  20 06:41:49  -137.884038c -7.06  -4.45c
iter:  21 06:43:09  -137.884049c -7.50c -4.56c

Converged after 21 iterations.

Dipole moment: (-155.631307, -1.418651, -0.085101) |e|*Ang

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

Kinetic:       -242.113400
Potential:      +41.171089
External:        +0.000000
XC:             +67.534200
Entropy (-ST):   -2.532942
Local:           -3.209467
--------------------------
Free energy:   -139.150520
Extrapolated:  -137.884049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39839    1.50778
  0   355     -0.39541    1.49663
  0   356     -0.37908    1.43268
  0   357     -0.33311    1.22920

  1   354     -0.33509    1.23856
  1   355     -0.33152    1.22163
  1   356     -0.31052    1.11982
  1   357     -0.28528    0.99418


Fermi level: -0.28644

No gap

Forces in eV/Ang:
  0 Pd    0.02106   -0.00344   -0.01342
  1 Pd    0.00553   -0.02227    0.00845
  2 Pd    0.01933   -0.00723   -0.00434
  3 Pd    0.00603    0.01340    0.00511
  4 Au    0.01959   -0.06364   -0.03837
  5 Au    0.04520    0.00239   -0.03143
  6 Pd   -0.04669   -0.03055    0.06194
  7 Pd   -0.02691    0.05088    0.04805
  8 Pd   -0.02674   -0.02380   -0.00284
  9 Au   -0.08380    0.06134    0.03734
 10 Pd    0.01660    0.03561   -0.06536
 11 Pd    0.02731    0.04922   -0.09280
 12 Au   -0.00532   -0.02736    0.11578
 13 Pd    0.01438    0.03200    0.07081
 14 Au    0.03615   -0.00604   -0.01057
 15 Au    0.07314   -0.04993   -0.02793
 16 Pd    0.03101    0.05317   -0.05546
 17 Pd   -0.01856   -0.04342   -0.00700
 18 Au   -0.03355    0.04231    0.04838
 19 Pd   -0.03690   -0.02547   -0.00162
 20 Pd   -0.02364   -0.00923   -0.02749
 21 Pd    0.00936   -0.03456   -0.01335
 22 Pd    0.01665    0.00920   -0.02204
 23 Au   -0.01671    0.03230    0.00305
 24 Pd   -0.02004    0.00183    0.02495
 25 Pd    0.02858   -0.00008   -0.02861
 26 Pd    0.00035   -0.00142   -0.02014
 27 Au   -0.00212   -0.02757   -0.04912
 28 Pd    0.00579    0.05643   -0.02295
 29 Pd   -0.01041   -0.05303   -0.01463
 30 Pd    0.03374    0.05207    0.02433
 31 Pd   -0.01996   -0.01817    0.05954
 32 Pd   -0.02633    0.04061   -0.01293
 33 Pd    0.02316    0.01162    0.00134
 34 Pd   -0.07601    0.00342   -0.03773
 35 Pd   -0.03462   -0.03766   -0.01965
 36 Pd    0.06635   -0.01721    0.05731
 37 Pd   -0.02607   -0.03952    0.10623
 38 Pd    0.03870   -0.05492    0.00040
 39 Pd   -0.01849    0.02174    0.03599
 40 Pd   -0.05284   -0.02635   -0.03793
 41 Pd    0.01167    0.03344   -0.09644
 42 Pd   -0.00306   -0.00731   -0.00587
 43 Pd    0.02477    0.05856   -0.00799
 44 Pd    0.05072   -0.03482    0.04882
 45 Au    0.01583    0.01689    0.02264
 46 Au   -0.02159   -0.00781    0.00990
 47 Pd   -0.02104    0.00116    0.00335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323223   -0.030472   10.071518    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143179    2.140478   10.082281    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550654    4.060194   10.823347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772216    1.841240   10.796961    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286933    3.676580   11.476014    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438550    1.454007   11.464847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953836    3.342497   12.469807    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141208    1.105358   12.465336    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696612    2.942065   13.251863    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908157    0.709844   13.240370    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361271    2.559818   14.072772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608980    0.354339   14.073743    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.046363    2.217697   14.927969    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274669   -0.021122   14.908914    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802975    1.822026   15.756061    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598583    4.058049   15.739660    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531792    1.428722   16.547893    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302680    3.668451   16.565603    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198232    1.097297   17.539751    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020177    3.314483   17.475963    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929415    0.722744   18.207159    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676271    2.946885   18.217186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557077    0.360171   18.906085    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.305500    2.599141   19.061119    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895985    4.398222   10.113264    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658450    6.577665   10.114099    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187148    8.419988   10.804703    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411651    6.232186   10.700869    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849965    8.042315   11.534520    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.094518    5.902352   11.571410    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544401    7.699664   12.478102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745933    5.519099   12.504013    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275635    7.311610   13.268815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494884    5.137207   13.255319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977449    6.954262   14.085410    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160243    4.794404   14.084280    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659261    6.607762   14.908825    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866199    4.424725   14.912408    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384245    6.249222   15.727892    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167012    8.394657   15.749020    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110677    5.841515   16.530240    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900603    8.021106   16.511808    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781679    5.487847   17.467356    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544618    7.656295   17.419174    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.456957    5.152717   18.210254    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252710    7.334187   18.303978    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183346    4.767359   19.029090    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991061    6.979383   18.905205    ( 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 06:45:06  -138.155894  -2.43
iter:   2 06:46:27  -138.001815  -2.99  -2.55
iter:   3 06:47:47  -137.931588c -3.73  -2.81
iter:   4 06:48:57  -137.956133c -4.12  -2.99
iter:   5 06:49:58  -137.915842c -4.42  -2.86
iter:   6 06:50:58  -137.909980c -4.58  -3.15
iter:   7 06:51:58  -137.908867c -4.84  -3.33
iter:   8 06:52:59  -137.908458c -5.13  -3.45
iter:   9 06:54:00  -137.908385c -5.43  -3.57
iter:  10 06:54:59  -137.908930c -5.47  -3.67
iter:  11 06:55:58  -137.909561c -5.60  -3.60
iter:  12 06:57:07  -137.908107c -5.94  -3.60
iter:  13 06:58:31  -137.907990c -6.41  -3.88
iter:  14 06:59:54  -137.907916c -6.43  -3.95
iter:  15 07:01:19  -137.907852c -6.38  -4.06c
iter:  16 07:02:44  -137.907792c -6.70  -4.19c
iter:  17 07:04:08  -137.907870c -6.84  -4.19c
iter:  18 07:05:33  -137.907761c -7.04  -4.14c
iter:  19 07:06:58  -137.907728c -7.08  -4.36c
iter:  20 07:08:20  -137.907738c -7.21  -4.49c
iter:  21 07:09:43  -137.907751c -7.46c -4.58c

Converged after 21 iterations.

Dipole moment: (-155.833890, -0.981415, -0.082050) |e|*Ang

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

Kinetic:       -243.417711
Potential:      +42.210173
External:        +0.000000
XC:             +67.779173
Entropy (-ST):   -2.525744
Local:           -3.216515
--------------------------
Free energy:   -139.170622
Extrapolated:  -137.907751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40363    1.50390
  0   355     -0.39980    1.48948
  0   356     -0.38532    1.43249
  0   357     -0.34036    1.23375

  1   354     -0.33972    1.23071
  1   355     -0.33672    1.21650
  1   356     -0.31613    1.11647
  1   357     -0.28996    0.98618


Fermi level: -0.29273

No gap

Forces in eV/Ang:
  0 Pd    0.01807    0.00072   -0.02655
  1 Pd   -0.01332    0.00159   -0.02362
  2 Pd    0.00459   -0.00601   -0.00295
  3 Pd    0.01074    0.02195    0.02164
  4 Au    0.01217   -0.02176   -0.01465
  5 Au    0.04283    0.00417   -0.00274
  6 Pd   -0.01621   -0.02061    0.04353
  7 Pd    0.00147    0.01109    0.02480
  8 Pd   -0.02286    0.01326   -0.01608
  9 Au   -0.05890    0.01579    0.00681
 10 Pd    0.02979    0.02610   -0.04067
 11 Pd    0.01492    0.00844   -0.06037
 12 Au   -0.01746   -0.00439    0.06897
 13 Pd   -0.00168    0.00602    0.03842
 14 Au    0.04527   -0.01057    0.00714
 15 Au    0.03217   -0.01472   -0.01117
 16 Pd   -0.00723    0.02831   -0.04182
 17 Pd   -0.01869   -0.00855   -0.00396
 18 Au   -0.04109    0.00543    0.04313
 19 Pd   -0.03016   -0.00764    0.00721
 20 Pd   -0.00580   -0.00742   -0.02165
 21 Pd   -0.01165   -0.03082   -0.02961
 22 Pd    0.01333   -0.00018   -0.02278
 23 Au    0.01474   -0.01649    0.01823
 24 Pd   -0.01446   -0.00785    0.01487
 25 Pd    0.02279    0.00046   -0.02058
 26 Pd   -0.00490   -0.00723    0.00770
 27 Au   -0.00547   -0.02745   -0.00482
 28 Pd    0.00877    0.02385    0.02392
 29 Pd   -0.01187   -0.04474    0.00615
 30 Pd    0.03010    0.00870    0.00696
 31 Pd    0.00093   -0.00823    0.02440
 32 Pd   -0.02984    0.03404   -0.00006
 33 Pd   -0.00614    0.02147   -0.01692
 34 Pd   -0.03704   -0.00251   -0.01984
 35 Pd   -0.01007   -0.03354   -0.00357
 36 Pd    0.02860   -0.00020    0.01852
 37 Pd   -0.01134   -0.00167    0.06749
 38 Pd    0.03776   -0.03124    0.00441
 39 Pd   -0.00945   -0.00961    0.02790
 40 Pd   -0.03701    0.00705   -0.00903
 41 Pd    0.00555    0.01366   -0.03529
 42 Pd    0.00476    0.01541   -0.03632
 43 Pd    0.02125    0.03343   -0.00846
 44 Pd    0.01135    0.00650    0.00688
 45 Au    0.00486    0.02154   -0.01668
 46 Au    0.00680   -0.00235    0.00597
 47 Pd   -0.00697    0.00215   -0.01036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330372   -0.033229   10.071516    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147112    2.134520   10.084382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551414    4.061179   10.823577    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773408    1.844824   10.798595    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288028    3.672082   11.460565    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442899    1.455204   11.450183    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946105    3.340301   12.483759    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136832    1.111068   12.473969    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692546    2.942434   13.248435    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896495    0.714490   13.242301    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364517    2.565391   14.058366    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612048    0.358592   14.056171    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.043208    2.215291   14.946516    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276712   -0.018788   14.919860    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810975    1.820102   15.755996    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606023    4.054284   15.737783    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536904    1.434425   16.538222    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300718    3.664519   16.567678    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192719    1.100750   17.559807    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017327    3.312273   17.484020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928874    0.720394   18.202994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674472    2.942465   18.213470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557760    0.360388   18.893978    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.300215    2.601911   19.067117    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894483    4.397580   10.123954    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662740    6.576622   10.118106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187774    8.416920   10.803849    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413862    6.225548   10.689962    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849209    8.048297   11.528953    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.091561    5.897125   11.566228    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549600    7.703389   12.481368    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744144    5.519424   12.516590    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269444    7.317649   13.264444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496653    5.141045   13.248003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968507    6.955474   14.078193    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155045    4.788175   14.079067    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666353    6.606297   14.914564    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864277    4.422069   14.928539    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391784    6.243975   15.731175    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163191    8.393984   15.757461    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103412    5.839567   16.526867    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903392    8.022217   16.495639    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784406    5.487631   17.468739    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549506    7.660417   17.420914    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459937    5.153846   18.214930    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252036    7.337209   18.310316    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182861    4.767524   19.030832    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.989791    6.980619   18.895827    ( 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 07:11:46  -138.049127  -2.61
iter:   2 07:13:10  -138.274193  -3.18  -2.69
iter:   3 07:14:34  -138.138607c -3.42  -2.49
iter:   4 07:15:58  -137.922296c -4.13  -2.57
iter:   5 07:17:22  -137.920243c -4.62  -3.21
iter:   6 07:18:46  -137.917175c -4.81  -3.28
iter:   7 07:20:09  -137.916226c -4.95  -3.41
iter:   8 07:21:26  -137.916049c -5.30  -3.54
iter:   9 07:22:46  -137.915849c -5.56  -3.68
iter:  10 07:24:04  -137.916667c -5.56  -3.82
iter:  11 07:25:21  -137.915987c -6.02  -3.72
iter:  12 07:26:40  -137.915815c -6.26  -3.86
iter:  13 07:27:58  -137.915724c -6.43  -4.05c
iter:  14 07:29:16  -137.915638c -6.52  -4.14c
iter:  15 07:30:35  -137.915520c -6.61  -4.31c
iter:  16 07:31:54  -137.915521c -7.07  -4.44c
iter:  17 07:33:13  -137.915502c -7.08  -4.48c
iter:  18 07:34:32  -137.915503c -7.44c -4.39c

Converged after 18 iterations.

Dipole moment: (-155.718888, -0.634452, -0.080029) |e|*Ang

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

Kinetic:       -244.039127
Potential:      +42.693336
External:        +0.000000
XC:             +67.882465
Entropy (-ST):   -2.520623
Local:           -3.191865
--------------------------
Free energy:   -139.175814
Extrapolated:  -137.915503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40716    1.50477
  0   355     -0.40144    1.48315
  0   356     -0.38888    1.43358
  0   357     -0.34486    1.23947

  1   354     -0.34186    1.22527
  1   355     -0.33929    1.21302
  1   356     -0.31855    1.11219
  1   357     -0.29262    0.98301


Fermi level: -0.29602

No gap

Forces in eV/Ang:
  0 Pd    0.00838    0.00006   -0.01440
  1 Pd   -0.01515    0.01692   -0.01561
  2 Pd   -0.00839   -0.00799   -0.00686
  3 Pd    0.00275    0.00483    0.03302
  4 Au    0.01196   -0.00175    0.00075
  5 Au    0.02510   -0.00043    0.01111
  6 Pd    0.01704   -0.00293   -0.00931
  7 Pd    0.02146   -0.01901   -0.02390
  8 Pd   -0.00115    0.02466    0.00575
  9 Au   -0.00639   -0.00581    0.01514
 10 Pd    0.00347    0.00780    0.01050
 11 Pd   -0.00322   -0.01323    0.00202
 12 Au    0.00412   -0.00514    0.02976
 13 Pd   -0.01722   -0.01483   -0.01167
 14 Au   -0.00102   -0.01188   -0.02123
 15 Au    0.00370    0.02125   -0.02416
 16 Pd   -0.02468   -0.00781   -0.01054
 17 Pd   -0.01409    0.01812    0.00751
 18 Au   -0.02359   -0.00785    0.02138
 19 Pd   -0.00978    0.00436   -0.00646
 20 Pd   -0.00155    0.00324   -0.01317
 21 Pd    0.00304    0.00119   -0.02472
 22 Pd    0.00954   -0.00610   -0.01617
 23 Au    0.00921   -0.02054    0.00768
 24 Pd   -0.00403   -0.00965    0.00948
 25 Pd   -0.00022    0.00400   -0.00219
 26 Pd   -0.00316   -0.00373    0.02549
 27 Au   -0.00176   -0.00048    0.01212
 28 Pd    0.01157   -0.01984    0.05202
 29 Pd    0.00076   -0.01186    0.03648
 30 Pd    0.00498   -0.01496   -0.02261
 31 Pd    0.00067    0.00192   -0.03183
 32 Pd   -0.00668   -0.01157    0.03238
 33 Pd   -0.01891    0.00760    0.00990
 34 Pd   -0.00005   -0.01470    0.01258
 35 Pd    0.01195    0.00886    0.01622
 36 Pd   -0.00441    0.01356   -0.02133
 37 Pd    0.00135    0.02287   -0.00044
 38 Pd   -0.00218   -0.00297   -0.02558
 39 Pd    0.00833   -0.00148   -0.01193
 40 Pd    0.00771    0.01957    0.00922
 41 Pd    0.00315   -0.00893    0.02403
 42 Pd   -0.00072    0.02468   -0.05128
 43 Pd   -0.00450    0.00437   -0.01839
 44 Pd   -0.01513    0.00572   -0.02488
 45 Au    0.00100    0.00293   -0.01727
 46 Au    0.00736    0.00523   -0.00012
 47 Pd    0.00720    0.00145   -0.01147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330011   -0.032445   10.068611    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144096    2.137515   10.081079    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551336    4.059798   10.822845    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774068    1.845101   10.802015    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.289113    3.671712   11.464493    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446155    1.455300   11.455321    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948283    3.339154   12.482267    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139732    1.109033   12.471492    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692333    2.944585   13.249348    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895729    0.714156   13.243986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365464    2.566100   14.060366    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611460    0.357415   14.057324    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.043873    2.214804   14.948319    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275106   -0.019790   14.918627    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810890    1.819242   15.754155    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606128    4.055712   15.735606    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533388    1.434366   16.537553    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299021    3.666172   16.567743    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190190    1.099888   17.557779    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015470    3.312420   17.481145    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928107    0.720951   18.201628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674909    2.942150   18.210777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559271    0.359960   18.895157    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.303045    2.599055   19.066756    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893602    4.396683   10.122102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662864    6.577376   10.115220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187262    8.416928   10.806515    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.412930    6.225609   10.693844    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850732    8.046862   11.536030    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.091401    5.895146   11.571015    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550396    7.701904   12.478982    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744754    5.518993   12.512439    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269044    7.317071   13.267739    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494579    5.141575   13.249686    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968586    6.954191   14.079793    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156714    4.788317   14.081159    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665988    6.607378   14.912669    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864380    4.423798   14.928247    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391518    6.243278   15.728883    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164290    8.394264   15.755963    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103514    5.841862   16.528120    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903004    8.022344   16.499200    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783957    5.490137   17.462090    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549382    7.661661   17.418301    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459057    5.153954   18.212258    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.252733    7.337512   18.306143    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183566    4.767842   19.030552    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990099    6.980372   18.897418    ( 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 07:36:27  -138.005905  -3.53
iter:   2 07:37:36  -138.912055  -3.16  -2.78
iter:   3 07:38:37  -137.955727  -3.47  -2.25
iter:   4 07:39:36  -137.919008  -4.58  -2.94
iter:   5 07:40:37  -137.917247c -5.48  -3.48
iter:   6 07:41:37  -137.917022c -5.70  -3.73
iter:   7 07:42:36  -137.917092c -6.00  -3.86
iter:   8 07:43:35  -137.917138c -6.10  -3.98
iter:   9 07:44:34  -137.917221c -6.52  -4.14c
iter:  10 07:45:34  -137.917242c -6.53  -4.15c
iter:  11 07:46:43  -137.917099c -6.82  -4.04c
iter:  12 07:48:07  -137.917053c -6.88  -4.32c
iter:  13 07:49:30  -137.917039c -7.32  -4.43c
iter:  14 07:50:54  -137.917032c -7.55c -4.55c

Converged after 14 iterations.

Dipole moment: (-155.650617, -0.661073, -0.081408) |e|*Ang

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

Kinetic:       -243.201816
Potential:      +41.991348
External:        +0.000000
XC:             +67.772584
Entropy (-ST):   -2.522551
Local:           -3.217872
--------------------------
Free energy:   -139.178308
Extrapolated:  -137.917032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40585    1.50569
  0   355     -0.40063    1.48601
  0   356     -0.38778    1.43542
  0   357     -0.34342    1.24001

  1   354     -0.34063    1.22682
  1   355     -0.33812    1.21485
  1   356     -0.31717    1.11305
  1   357     -0.29163    0.98582


Fermi level: -0.29447

No gap

Forces in eV/Ang:
  0 Pd    0.01330   -0.00923   -0.00787
  1 Pd    0.01000   -0.00287   -0.00167
  2 Pd   -0.00007   -0.00539   -0.00523
  3 Pd    0.00181   -0.01298    0.02465
  4 Au    0.00244    0.00822   -0.00135
  5 Au   -0.00075   -0.00239   -0.00020
  6 Pd    0.00214   -0.00609    0.01184
  7 Pd    0.01239   -0.00385    0.00287
  8 Pd   -0.00049    0.00670    0.00044
  9 Au    0.00157   -0.00320    0.00304
 10 Pd    0.01265   -0.00387    0.00342
 11 Pd    0.00165   -0.00167   -0.00533
 12 Au   -0.01014   -0.00016    0.00840
 13 Pd   -0.00611    0.00494   -0.01382
 14 Au    0.00185    0.00373   -0.00920
 15 Au   -0.00665    0.00447   -0.00619
 16 Pd   -0.01059    0.00374   -0.01201
 17 Pd   -0.00830    0.00677    0.01014
 18 Au   -0.00840   -0.00629    0.02441
 19 Pd    0.00723    0.00206    0.00853
 20 Pd    0.00026    0.00749   -0.00531
 21 Pd    0.00380    0.01061   -0.01966
 22 Pd   -0.00107   -0.00044   -0.01624
 23 Au   -0.00838    0.00245    0.00980
 24 Pd   -0.00076   -0.00371    0.01539
 25 Pd   -0.00521    0.00245    0.00655
 26 Pd    0.00857   -0.00334    0.01448
 27 Au    0.00767   -0.00092    0.00174
 28 Pd   -0.00198   -0.00342    0.02338
 29 Pd   -0.00360    0.00393    0.01530
 30 Pd    0.00338   -0.00262   -0.01462
 31 Pd   -0.00310    0.00211   -0.01224
 32 Pd   -0.00323   -0.00573    0.01393
 33 Pd   -0.00430    0.00076   -0.00934
 34 Pd    0.00458   -0.00625    0.00653
 35 Pd    0.00547   -0.00886    0.00755
 36 Pd   -0.00815    0.01492   -0.01969
 37 Pd   -0.00179    0.00496   -0.00320
 38 Pd   -0.00014    0.00468   -0.00794
 39 Pd   -0.00222   -0.00068   -0.00123
 40 Pd    0.00122    0.00526    0.00944
 41 Pd    0.00242   -0.00285    0.00290
 42 Pd    0.00500    0.00090   -0.02356
 43 Pd    0.00241   -0.00669   -0.00643
 44 Pd   -0.01049   -0.00330   -0.00558
 45 Au   -0.00430   -0.00252   -0.00040
 46 Au   -0.00071    0.00432    0.00686
 47 Pd    0.00567    0.00110   -0.01004

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.352    39.351   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    168.659   168.659   1.4% ||
Hamiltonian:                                23.482     0.142   0.0% |
 Atomic:                                     2.684     1.163   0.0% |
  XC Correction:                             1.521     1.521   0.0% |
 Calculate atomic Hamiltonians:             14.780    14.780   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 5.789     5.789   0.0% |
LCAO initialization:                       133.618     0.398   0.0% |
 LCAO eigensolver:                           7.377     0.003   0.0% |
  Calculate projections:                     0.099     0.099   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.854     0.854   0.0% |
  Potential matrix:                          6.288     6.288   0.1% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             124.389   124.389   1.0% |
 Set positions (LCAO WFS):                   1.454     0.333   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.785     0.785   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.681     0.681   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               12017.769   508.537   4.1% |-|
 Davidson:                               10034.546  1877.495  15.1% |-----|
  Apply H:                                1005.965   987.809   7.9% |--|
   HMM T:                                   18.156    18.156   0.1% |
  Subspace diag:                          1686.301     0.044   0.0% |
   calc_h_matrix:                         1252.811   268.068   2.2% ||
    Apply H:                               984.742   966.081   7.8% |--|
     HMM T:                                 18.661    18.661   0.2% |
   diagonalize:                             44.996    44.996   0.4% |
   rotate_psi:                             388.450   388.450   3.1% ||
  calc. matrices:                         3661.274  1638.472  13.2% |----|
   Apply H:                               2022.802  1985.865  16.0% |-----|
    HMM T:                                  36.937    36.937   0.3% |
  diagonalize:                            1061.780  1061.780   8.5% |--|
  rotate_psi:                              741.732   741.732   6.0% |-|
 Density:                                  954.171     0.010   0.0% |
  Atomic density matrices:                   2.620     2.620   0.0% |
  Mix:                                     381.028   381.028   3.1% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          570.356   570.347   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              483.431     2.612   0.0% |
  Atomic:                                   57.731    24.121   0.2% |
   XC Correction:                           33.610    33.610   0.3% |
  Calculate atomic Hamiltonians:           295.402   295.402   2.4% ||
  Communicate:                               0.118     0.118   0.0% |
  Poisson:                                   1.417     1.417   0.0% |
  XC 3D grid:                              126.151   126.151   1.0% |
 Orthonormalize:                            37.084     0.003   0.0% |
  calc_s_matrix:                             5.748     5.748   0.0% |
  inverse-cholesky:                          1.193     1.193   0.0% |
  projections:                              20.979    20.979   0.2% |
  rotate_psi_s:                              9.160     9.160   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.670    54.670   0.4% |
-------------------------------------------------------------------
Total:                                             12438.289 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 07:51:20 2023
