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

User:   lacmarco@node497.cluster
Date:   Wed Mar 22 19:48:15 2023
Arch:   x86_64
Pid:    19771
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: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.53 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au    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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 19:52:27  -173.206129
iter:   2 19:53:58  -163.897486  -1.30  -1.21
iter:   3 19:55:30  -172.299068  -1.51  -1.26
iter:   4 19:57:02  -157.487922  -1.41  -1.23
iter:   5 19:58:35  -147.088813  -0.66  -1.32
iter:   6 20:00:07  -141.487249  -1.53  -1.66
iter:   7 20:01:38  -136.806256  -2.02  -1.79
iter:   8 20:03:09  -134.960045  -2.16  -1.84
iter:   9 20:04:40  -135.762373  -2.21  -1.94
iter:  10 20:06:12  -134.399561  -2.46  -1.99
iter:  11 20:07:43  -134.081769  -3.16  -2.13
iter:  12 20:09:14  -133.999420  -3.09  -2.18
iter:  13 20:10:46  -133.940143c -3.06  -2.26
iter:  14 20:12:17  -133.841673c -3.16  -2.29
iter:  15 20:13:48  -134.166498c -3.32  -2.40
iter:  16 20:15:20  -133.688303  -3.20  -2.33
iter:  17 20:16:51  -133.671784  -3.78  -2.67
iter:  18 20:18:23  -133.659106c -3.91  -2.80
iter:  19 20:19:55  -133.655423c -4.41  -2.95
iter:  20 20:21:26  -133.644430c -4.17  -2.96
iter:  21 20:23:00  -133.654319c -4.63  -3.18
iter:  22 20:24:34  -133.642879c -5.03  -3.10
iter:  23 20:26:10  -133.642687c -5.48  -3.33
iter:  24 20:27:50  -133.641933c -5.12  -3.41
iter:  25 20:29:33  -133.643257c -5.30  -3.61
iter:  26 20:31:10  -133.642068c -6.25  -3.65
iter:  27 20:32:49  -133.642559c -6.22  -3.76
iter:  28 20:34:33  -133.642053c -6.06  -3.78
iter:  29 20:36:13  -133.642429c -6.06  -3.71
iter:  30 20:37:57  -133.642303c -6.66  -3.97
iter:  31 20:39:38  -133.642294c -6.74  -4.11c
iter:  32 20:41:19  -133.641916c -6.56  -4.25c
iter:  33 20:42:57  -133.642133c -7.30  -4.25c
iter:  34 20:44:36  -133.641957c -7.45c -4.43c

Converged after 34 iterations.

Dipole moment: (-157.099866, -0.038345, -0.011572) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -217.387784
Potential:      +21.482374
External:        +0.000000
XC:             +66.949038
Entropy (-ST):   -2.579206
Local:           -3.395983
--------------------------
Free energy:   -134.931560
Extrapolated:  -133.641957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44850    1.49681
  0   350     -0.41755    1.37165
  0   351     -0.40573    1.31961
  0   352     -0.38726    1.23446

  1   349     -0.38925    1.24383
  1   350     -0.38063    1.20288
  1   351     -0.34676    1.03638
  1   352     -0.33380    0.97160


Fermi level: -0.33948

No gap

Forces in eV/Ang:
  0 Pd    0.08411   -0.04932    0.49014
  1 Pd   -0.06232   -0.09391    0.43349
  2 Pd    0.00261    0.07065   -0.02078
  3 Au    0.09290   -0.07306   -0.36544
  4 Pd   -0.02809   -0.19321   -0.32814
  5 Pd    0.10467   -0.02768   -0.20281
  6 Pd   -0.13728    0.00885    0.06940
  7 Pd   -0.08172    0.02158   -0.02830
  8 Pd   -0.01657   -0.11715   -0.15506
  9 Pd   -0.06965   -0.16989    0.04423
 10 Pd    0.22067   -0.18765   -0.25553
 11 Pd    0.00794   -0.03311   -0.22501
 12 Pd   -0.09563    0.13007   -0.29572
 13 Pd    0.24013    0.07690   -0.54228
 14 Au   -0.37609   -0.12470   -0.08826
 15 Au    0.04804    0.11332    0.22862
 16 Au   -0.01866   -0.12988   -0.09409
 17 Pd    0.41746    0.41509    0.13140
 18 Au    0.51735    0.07457    0.61740
 19 Pd    0.07179    0.14864    0.09286
 20 Pd    0.08650   -0.13007    0.05756
 21 Pd   -0.25286    0.11218    0.21916
 22 Pd   -0.30651   -0.07763   -0.10824
 23 Au   -0.12283    0.21656    0.19832
 24 Pd    0.10747   -0.02244    0.32820
 25 Pd    0.08969   -0.03095    0.45443
 26 Pd   -0.17886    0.05559    0.04947
 27 Pd   -0.11504    0.12661   -0.04643
 28 Pd    0.10464    0.03139   -0.20541
 29 Au   -0.00158    0.02741   -0.62652
 30 Pd   -0.04595    0.25992   -0.29492
 31 Pd   -0.11552    0.02965   -0.23540
 32 Pd    0.06485    0.21311    0.12828
 33 Au    0.23156   -0.06243   -0.36467
 34 Pd   -0.08762    0.08068    0.11967
 35 Pd    0.11282   -0.09805    0.31732
 36 Au   -0.33164    0.22378   -0.21942
 37 Pd   -0.39049    0.03632   -0.13436
 38 Pd    0.44393    0.04168    0.13198
 39 Pd   -0.00902   -0.19804   -0.10753
 40 Pd   -0.04077   -0.11505    0.22867
 41 Pd   -0.30927   -0.27817    0.20178
 42 Pd   -0.27868   -0.09829    0.44137
 43 Au    0.07572   -0.38017    0.87081
 44 Pd    0.12181    0.07550   -0.03501
 45 Pd    0.22099   -0.17843   -0.20176
 46 Pd    0.00974    0.27701   -0.62452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289297   -0.004932   10.049014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069840    2.189254   10.043349    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588368    4.037914   10.817308    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802211    1.824898   10.782843    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278077    3.645087   11.605960    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496167    1.462995   11.618492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959937    3.298853   12.465100    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170307    1.101480   12.455330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688857    2.919812   13.262040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888363    0.715893   13.281970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405360    2.546321   14.071380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588901    0.363130   14.074432    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066509    2.211652   14.886747    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304899    0.007690   14.862091    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.755311    1.819734   15.726881    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592911    4.042181   15.758568    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483833    1.452776   16.545684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322632    3.705918   16.568233    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230214    1.106780   17.436219    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980844    3.312831   17.383766    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903978    0.719874   18.199622    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665228    2.942745   18.215783    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557456    0.358678   19.002429    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371010    2.586741   19.033085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882005    4.395046   10.032820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675413    6.592840   10.045443    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160593    8.433699   10.824334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371788    6.242155   10.814744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881722    8.064837   11.618232    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075914    5.865794   11.576121    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559443    7.721250   12.428667    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757299    5.499578   12.434619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287371    7.350128   13.290374    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508856    5.123929   13.241079    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964903    6.970444   14.108900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189761    4.753925   14.128666    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.633280    6.618313   14.894377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.832209    4.400922   14.902883    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.427686    6.233662   15.748904    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177577    8.408335   15.724953    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071995    5.851548   16.577960    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.840331    8.033881   16.575271    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.740984    5.486784   17.418616    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571609    7.657241   17.461560    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497881    5.137722   18.190365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.302985    7.310973   18.173690    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974639    6.990077   18.950800    ( 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 20:47:06  -149.564910  -1.21
iter:   2 20:48:52  -210.925168  -0.86  -1.66
iter:   3 20:50:34  -142.447384  -1.52  -1.31
iter:   4 20:52:15  -136.052581  -1.98  -1.88
iter:   5 20:53:57  -134.781009  -2.58  -2.16
iter:   6 20:55:39  -134.712584  -3.06  -2.33
iter:   7 20:57:24  -134.304651  -2.75  -2.31
iter:   8 20:59:03  -134.182788  -3.66  -2.51
iter:   9 21:00:43  -134.122961c -3.62  -2.62
iter:  10 21:02:19  -134.108688c -3.72  -2.76
iter:  11 21:03:55  -134.102546c -4.35  -2.92
iter:  12 21:05:31  -134.104863c -4.76  -2.99
iter:  13 21:07:06  -134.101740c -4.79  -2.96
iter:  14 21:08:43  -134.093826c -4.33  -3.07
iter:  15 21:10:26  -134.093818c -4.82  -3.28
iter:  16 21:12:08  -134.093984c -5.38  -3.43
iter:  17 21:13:49  -134.093405c -5.19  -3.48
iter:  18 21:15:31  -134.093063c -5.38  -3.62
iter:  19 21:17:15  -134.095666c -5.50  -3.63
iter:  20 21:18:55  -134.093066c -6.03  -3.56
iter:  21 21:20:32  -134.093050c -6.29  -3.90
iter:  22 21:22:12  -134.093012c -6.33  -3.94
iter:  23 21:23:53  -134.092878c -6.52  -4.02c
iter:  24 21:25:34  -134.092636c -6.63  -4.07c
iter:  25 21:27:13  -134.092952c -6.98  -4.23c
iter:  26 21:28:51  -134.092572c -6.96  -4.13c
iter:  27 21:30:36  -134.092663c -7.14  -4.33c
iter:  28 21:32:16  -134.092697c -7.13  -4.46c
iter:  29 21:33:56  -134.092674c -7.43c -4.53c

Converged after 29 iterations.

Dipole moment: (-158.686236, -1.161041, -0.016037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -229.092507
Potential:      +31.622629
External:        +0.000000
XC:             +68.005539
Entropy (-ST):   -2.573172
Local:           -3.341748
--------------------------
Free energy:   -135.379260
Extrapolated:  -134.092674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44892    1.46704
  0   350     -0.42559    1.37105
  0   351     -0.41461    1.32279
  0   352     -0.38958    1.20657

  1   349     -0.39465    1.23070
  1   350     -0.39002    1.20867
  1   351     -0.35497    1.03653
  1   352     -0.34092    0.96629


Fermi level: -0.34766

No gap

Forces in eV/Ang:
  0 Pd    0.05516    0.00598    0.18481
  1 Pd   -0.01083   -0.05992    0.25718
  2 Pd    0.01884   -0.04464   -0.07106
  3 Au    0.06352   -0.08611   -0.18467
  4 Pd    0.00022   -0.01893   -0.23736
  5 Pd   -0.03510    0.06901   -0.21946
  6 Pd   -0.04222    0.00822    0.00579
  7 Pd    0.03262    0.05365   -0.02235
  8 Pd   -0.00618   -0.02627   -0.02101
  9 Pd    0.00222   -0.03664   -0.12666
 10 Pd   -0.01560    0.03180   -0.02616
 11 Pd   -0.05598    0.06074   -0.05757
 12 Pd   -0.10202   -0.05287   -0.00454
 13 Pd    0.03445   -0.03848    0.10047
 14 Au   -0.04031    0.01993   -0.02521
 15 Au   -0.03148    0.08847   -0.06407
 16 Au    0.19827   -0.15135   -0.01954
 17 Pd    0.13065   -0.04173    0.18117
 18 Au    0.01602    0.04877    0.22569
 19 Pd    0.08572    0.05126    0.08387
 20 Pd    0.06935    0.02430    0.05687
 21 Pd   -0.10489    0.02499    0.07475
 22 Pd   -0.15771    0.06420   -0.08982
 23 Au   -0.16401    0.09178   -0.04834
 24 Pd    0.08795   -0.09281    0.15793
 25 Pd    0.06085   -0.01987    0.19698
 26 Pd   -0.02344    0.02682    0.04600
 27 Pd    0.02602    0.04088   -0.05030
 28 Pd   -0.05747    0.05651   -0.14316
 29 Au   -0.14826    0.05749   -0.25813
 30 Pd   -0.02895    0.01963    0.01137
 31 Pd   -0.06908    0.02142    0.05229
 32 Pd    0.06753   -0.07234   -0.06451
 33 Au    0.05697    0.03281    0.07636
 34 Pd   -0.13193   -0.02950   -0.11017
 35 Pd   -0.01667    0.08227   -0.09115
 36 Au    0.10652    0.00375    0.05488
 37 Pd    0.00998    0.04657   -0.03131
 38 Pd   -0.07451    0.06984   -0.08865
 39 Pd   -0.07334   -0.00854    0.00221
 40 Pd    0.05753   -0.11683    0.13475
 41 Pd    0.04380   -0.06159   -0.06187
 42 Pd   -0.05333   -0.09590    0.18201
 43 Au    0.02885   -0.01866    0.28436
 44 Pd    0.08903   -0.05530    0.04822
 45 Pd    0.13277   -0.10428   -0.05990
 46 Pd   -0.02813    0.12237   -0.21772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297972   -0.005136   10.082159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067241    2.179781   10.084606    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590820    4.033610   10.807848    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812123    1.812496   10.752157    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277556    3.638892   11.569292    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493744    1.471245   11.586559    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951871    3.300074   12.467196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172863    1.108739   12.451927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687745    2.914171   13.256327    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887281    0.707898   13.266697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407694    2.546698   14.063042    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581924    0.370221   14.062690    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051638    2.207463   14.880378    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313990    0.004293   14.864273    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.742810    1.819831   15.721941    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589841    4.055672   15.754881    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508730    1.430949   16.541353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.347453    3.708729   16.593890    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.242386    1.114453   17.477065    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993171    3.322273   17.396271    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914508    0.720424   18.207995    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.646912    2.948126   18.229598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.531359    0.365338   18.988866    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347708    2.602676   19.030809    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895315    4.382781   10.059370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684922    6.589703   10.079440    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154104    8.438204   10.831164    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372850    6.249844   10.807426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876448    8.072652   11.595969    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.056993    5.873656   11.530964    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554854    7.728841   12.424341    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746236    5.502888   12.436672    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297245    7.345084   13.284667    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.520648    5.126887   13.243667    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946378    6.968266   14.097205    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189846    4.762488   14.123266    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.640358    6.623172   14.897073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.825835    4.407567   14.896263    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.426885    6.243377   15.740193    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168057    8.403370   15.723129    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078527    5.834409   16.599607    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.839856    8.020587   16.571340    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.728731    5.472640   17.450449    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576767    7.647420   17.514843    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511610    5.132154   18.195823    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.324229    7.294193   18.162108    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971246    7.011094   18.910830    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:36:19  -138.609878  -1.77
iter:   2 21:37:59  -164.124308  -1.40  -1.92
iter:   3 21:39:36  -137.223114  -1.97  -1.55
iter:   4 21:41:12  -134.703910  -2.48  -2.11
iter:   5 21:42:51  -134.344526  -3.16  -2.47
iter:   6 21:44:32  -134.363734  -3.52  -2.66
iter:   7 21:46:20  -134.237389c -3.66  -2.61
iter:   8 21:48:00  -134.227895c -4.45  -2.90
iter:   9 21:49:40  -134.218162c -4.13  -2.97
iter:  10 21:51:19  -134.218258c -4.50  -3.15
iter:  11 21:52:58  -134.216252c -5.18  -3.24
iter:  12 21:54:39  -134.216022c -4.74  -3.31
iter:  13 21:56:21  -134.228412c -4.87  -3.37
iter:  14 21:58:03  -134.214209c -4.89  -3.18
iter:  15 21:59:43  -134.214022c -5.67  -3.63
iter:  16 22:01:24  -134.213981c -5.82  -3.78
iter:  17 22:03:04  -134.214147c -5.75  -3.95
iter:  18 22:04:42  -134.214116c -6.35  -4.07c
iter:  19 22:06:22  -134.213857c -6.66  -4.19c
iter:  20 22:08:00  -134.214287c -6.75  -4.15c
iter:  21 22:09:41  -134.213972c -6.73  -4.13c
iter:  22 22:11:24  -134.213945c -6.96  -4.42c
iter:  23 22:13:02  -134.213947c -7.40  -4.53c
iter:  24 22:14:38  -134.213983c -7.38  -4.61c
iter:  25 22:16:15  -134.214016c -7.39  -4.75c
iter:  26 22:17:54  -134.214059c -7.90c -4.94c

Converged after 26 iterations.

Dipole moment: (-159.154673, -1.277246, -0.018512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.040986
Potential:      +33.106629
External:        +0.000000
XC:             +68.367406
Entropy (-ST):   -2.558559
Local:           -3.367828
--------------------------
Free energy:   -135.493339
Extrapolated:  -134.214059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45881    1.46236
  0   350     -0.43694    1.37217
  0   351     -0.42509    1.32005
  0   352     -0.40072    1.20683

  1   349     -0.40906    1.24637
  1   350     -0.39712    1.18953
  1   351     -0.36472    1.02984
  1   352     -0.34845    0.94854


Fermi level: -0.35875

No gap

Forces in eV/Ang:
  0 Pd    0.01276    0.01887   -0.02507
  1 Pd    0.04571   -0.02226    0.01173
  2 Pd    0.04335   -0.01897   -0.00348
  3 Au    0.03882   -0.03651   -0.10439
  4 Pd   -0.06701    0.07616   -0.09925
  5 Pd   -0.02972    0.05007   -0.11212
  6 Pd    0.01666    0.04151    0.05367
  7 Pd   -0.04786   -0.00352    0.14954
  8 Pd   -0.01126    0.02532   -0.04573
  9 Pd    0.01314    0.05269   -0.05393
 10 Pd   -0.05751    0.06007    0.00175
 11 Pd   -0.02157   -0.00009   -0.01280
 12 Pd   -0.02462   -0.01673    0.08625
 13 Pd   -0.02725   -0.03175    0.10379
 14 Au    0.07865    0.01998    0.00958
 15 Au    0.01270   -0.09967    0.03668
 16 Au    0.04436    0.01045   -0.04499
 17 Pd   -0.02843   -0.06497    0.03925
 18 Au   -0.00481   -0.00889    0.13251
 19 Pd    0.03728   -0.05372    0.05129
 20 Pd   -0.03007    0.09279   -0.01784
 21 Pd    0.01451   -0.00294   -0.04802
 22 Pd   -0.03186    0.09904   -0.03196
 23 Au   -0.13902    0.00578   -0.02170
 24 Pd    0.04663   -0.07602    0.05153
 25 Pd    0.02577   -0.02527    0.03358
 26 Pd    0.04197    0.00666   -0.03640
 27 Pd   -0.00582   -0.04183   -0.03411
 28 Pd   -0.04482   -0.00273   -0.07317
 29 Au   -0.01957   -0.01766   -0.13738
 30 Pd   -0.02563    0.00080    0.18327
 31 Pd   -0.04122    0.03081    0.14021
 32 Pd   -0.03509   -0.03512   -0.07337
 33 Au   -0.03350   -0.00784   -0.03797
 34 Pd    0.01459   -0.02881   -0.07819
 35 Pd   -0.02373    0.01034   -0.08662
 36 Au    0.01312    0.04379    0.08805
 37 Pd    0.05156    0.01910    0.01723
 38 Pd   -0.07919   -0.02089   -0.00528
 39 Pd    0.00939    0.05283    0.02962
 40 Pd    0.01012   -0.07361   -0.06566
 41 Pd    0.11075    0.03698   -0.23628
 42 Pd    0.11713   -0.01593    0.05980
 43 Au    0.01084   -0.00753    0.13507
 44 Pd    0.03300   -0.02537    0.00330
 45 Pd    0.00170   -0.03334   -0.01057
 46 Pd   -0.01169    0.01834    0.06577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302924   -0.003201   10.093065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071743    2.173302   10.102207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597092    4.030454   10.804344    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820829    1.803480   10.726582    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268668    3.645105   11.542839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490074    1.479900   11.560931    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950412    3.305785   12.475206    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166916    1.110687   12.469630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685842    2.914714   13.247529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888057    0.710769   13.255537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402887    2.552925   14.058658    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577115    0.372114   14.055663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043194    2.205104   14.886993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315247   -0.000157   14.873747    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.745938    1.821392   15.720935    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590899    4.048067   15.760245    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521827    1.424551   16.533562    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.354800    3.704685   16.607779    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249662    1.116273   17.511343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002252    3.319542   17.407352    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914611    0.731319   18.208757    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.641114    2.950302   18.229497    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.516865    0.379317   18.979789    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.321951    2.610027   19.028954    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906169    4.369202   10.076672    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691823    6.585288   10.097760    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156005    8.440875   10.829034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371512    6.247907   10.800486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869990    8.074950   11.578220    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.048706    5.874042   11.494676    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549829    7.733356   12.443897    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736691    5.508048   12.453196    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296337    7.340798   13.274644    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.521869    5.126295   13.236709    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.941854    6.964593   14.084668    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187769    4.765632   14.113176    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.641522    6.632015   14.907304    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.827284    4.412315   14.895342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.420164    6.244036   15.737918    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166262    8.406959   15.725464    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081482    5.818900   16.599742    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.851274    8.018973   16.541783    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.737601    5.465500   17.471328    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580331    7.640401   17.555291    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520978    5.127839   18.197631    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.332724    7.283392   18.155599    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968803    7.022080   18.901919    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:20:25  -134.845733  -2.22
iter:   2 22:22:06  -136.580118  -2.44  -2.35
iter:   3 22:23:50  -135.006139  -2.76  -2.11
iter:   4 22:25:34  -134.287939  -3.47  -2.35
iter:   5 22:27:20  -134.288088  -3.86  -3.00
iter:   6 22:28:57  -134.275149c -4.46  -2.99
iter:   7 22:30:33  -134.272081c -4.55  -3.17
iter:   8 22:32:12  -134.271364c -4.76  -3.32
iter:   9 22:33:53  -134.270781c -5.19  -3.45
iter:  10 22:35:32  -134.275528c -5.31  -3.47
iter:  11 22:37:19  -134.270017c -5.23  -3.37
iter:  12 22:38:56  -134.269777c -5.55  -3.77
iter:  13 22:40:36  -134.269732c -6.10  -3.79
iter:  14 22:42:18  -134.269649c -6.15  -3.91
iter:  15 22:43:59  -134.269491c -6.25  -4.06c
iter:  16 22:45:38  -134.269762c -6.27  -4.20c
iter:  17 22:47:16  -134.269466c -6.87  -4.22c
iter:  18 22:48:54  -134.269591c -7.11  -4.28c
iter:  19 22:50:34  -134.269660c -7.26  -4.41c
iter:  20 22:52:13  -134.269625c -7.17  -4.43c
iter:  21 22:53:55  -134.269600c -7.37  -4.65c
iter:  22 22:55:36  -134.269634c -7.80c -4.81c

Converged after 22 iterations.

Dipole moment: (-159.459954, -0.983712, -0.018836) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.020454
Potential:      +34.655604
External:        +0.000000
XC:             +68.724554
Entropy (-ST):   -2.546534
Local:           -3.356070
--------------------------
Free energy:   -135.542900
Extrapolated:  -134.269634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46621    1.45698
  0   350     -0.44516    1.36985
  0   351     -0.43450    1.32299
  0   352     -0.40972    1.20796

  1   349     -0.41982    1.25574
  1   350     -0.40414    1.18112
  1   351     -0.37280    1.02647
  1   352     -0.35429    0.93401


Fermi level: -0.36751

No gap

Forces in eV/Ang:
  0 Pd   -0.00097   -0.00191   -0.00375
  1 Pd    0.03908   -0.00628   -0.00947
  2 Pd   -0.00641    0.00369   -0.00603
  3 Au    0.01476   -0.00994   -0.04665
  4 Pd   -0.00648    0.02689   -0.02669
  5 Pd    0.00872   -0.01016   -0.02506
  6 Pd   -0.00722    0.00485    0.03202
  7 Pd   -0.04756    0.00782    0.07947
  8 Pd   -0.01544    0.02365   -0.04421
  9 Pd   -0.00549    0.05557   -0.00819
 10 Pd   -0.04506    0.03505   -0.01163
 11 Pd   -0.00515    0.02702   -0.05441
 12 Pd    0.02289    0.01782    0.11159
 13 Pd   -0.01368   -0.00370    0.11769
 14 Au    0.04547    0.01249   -0.02575
 15 Au    0.01873   -0.03661   -0.01370
 16 Au    0.03447   -0.00028   -0.00480
 17 Pd   -0.04237   -0.05890   -0.02482
 18 Au   -0.07227   -0.02741    0.07134
 19 Pd   -0.00291   -0.03637    0.00959
 20 Pd   -0.00827    0.01909   -0.04773
 21 Pd    0.02968   -0.00796   -0.04178
 22 Pd    0.00054    0.05002   -0.04778
 23 Au   -0.06953   -0.04909    0.01061
 24 Pd    0.04149   -0.04116    0.01804
 25 Pd    0.00518   -0.01715    0.02431
 26 Pd    0.01188    0.00051   -0.03821
 27 Pd   -0.02726    0.00134   -0.02773
 28 Pd   -0.00066   -0.02969   -0.02709
 29 Au    0.03539   -0.03309   -0.05441
 30 Pd   -0.01647    0.00811    0.07768
 31 Pd   -0.00439    0.03105    0.06661
 32 Pd   -0.02351   -0.00126   -0.02963
 33 Au   -0.08493    0.00454    0.01196
 34 Pd   -0.00981   -0.00053   -0.06730
 35 Pd   -0.02503   -0.01782   -0.05451
 36 Au    0.04805   -0.06365    0.09457
 37 Pd    0.04588   -0.01524    0.07344
 38 Pd   -0.03540   -0.05004   -0.00003
 39 Pd    0.03041    0.02018    0.00203
 40 Pd    0.03408    0.01507   -0.08668
 41 Pd    0.01301    0.02942   -0.04045
 42 Pd    0.07778    0.05350    0.00094
 43 Au   -0.01522    0.04774    0.05726
 44 Pd    0.01460    0.00832    0.00112
 45 Pd   -0.00912   -0.00377    0.00143
 46 Pd    0.02772    0.02296    0.00535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306036   -0.003002   10.102655    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078889    2.168360   10.114181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598749    4.029602   10.800846    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827963    1.796749   10.704548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264179    3.650023   11.522974    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490181    1.482462   11.542722    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947191    3.308848   12.483684    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157331    1.113612   12.487976    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682539    2.917399   13.236075    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887079    0.718752   13.248398    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395314    2.559950   14.053153    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573693    0.377746   14.042257    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041355    2.206989   14.904726    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315704   -0.002495   14.893551    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.751055    1.823412   15.715604    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594003    4.041710   15.760592    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.535054    1.418885   16.528998    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.355760    3.696103   16.612832    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.244802    1.113967   17.542723    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007006    3.314677   17.414891    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915029    0.737868   18.202931    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.640244    2.951005   18.225602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507066    0.392771   18.966893    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.298213    2.608028   19.030428    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918718    4.356165   10.090536    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696738    6.580475   10.114411    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157017    8.442735   10.823379    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366462    6.248864   10.792514    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867253    8.072310   11.563822    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.048738    5.870155   11.464596    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544653    7.738290   12.461458    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730615    5.515304   12.468950    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293852    7.339246   13.266141    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.511591    5.126893   13.234811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.935993    6.963201   14.068622    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183593    4.764712   14.101604    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.648921    6.626973   14.925187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.832544    4.412698   14.904992    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413889    6.237915   15.736521    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169078    8.409996   15.725984    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088501    5.812862   16.590002    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.856221    8.020141   16.524854    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750280    5.468962   17.484993    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580250    7.642410   17.589364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.528925    5.127135   18.199013    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.338013    7.275977   18.151139    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971799    7.033458   18.891925    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:57:59  -134.682428  -2.31
iter:   2 22:59:34  -135.419897  -2.66  -2.46
iter:   3 23:01:11  -134.962843  -2.94  -2.28
iter:   4 23:03:08  -134.330238  -3.53  -2.33
iter:   5 23:04:51  -134.305102  -4.26  -2.96
iter:   6 23:06:35  -134.301825c -4.62  -3.15
iter:   7 23:08:18  -134.300197c -4.68  -3.24
iter:   8 23:10:05  -134.298985c -4.92  -3.39
iter:   9 23:11:46  -134.298379c -5.26  -3.51
iter:  10 23:13:28  -134.301407c -5.26  -3.63
iter:  11 23:15:10  -134.297917c -5.61  -3.53
iter:  12 23:16:49  -134.298212c -5.94  -3.77
iter:  13 23:18:32  -134.298074c -6.14  -3.90
iter:  14 23:20:18  -134.298089c -6.21  -4.02c
iter:  15 23:22:01  -134.297983c -6.35  -4.15c
iter:  16 23:23:38  -134.297758c -6.60  -4.23c
iter:  17 23:25:21  -134.297931c -7.13  -4.23c
iter:  18 23:27:01  -134.297847c -7.19  -4.31c
iter:  19 23:28:36  -134.297883c -7.10  -4.38c
iter:  20 23:30:22  -134.297862c -7.35  -4.50c
iter:  21 23:31:59  -134.297883c -7.55c -4.56c

Converged after 21 iterations.

Dipole moment: (-159.198912, -0.663047, -0.018199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.356722
Potential:      +35.712378
External:        +0.000000
XC:             +68.953807
Entropy (-ST):   -2.537004
Local:           -3.338845
--------------------------
Free energy:   -135.566385
Extrapolated:  -134.297883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47387    1.45257
  0   350     -0.45409    1.37051
  0   351     -0.44358    1.32432
  0   352     -0.41852    1.20808

  1   349     -0.42815    1.25365
  1   350     -0.41190    1.17620
  1   351     -0.38090    1.02305
  1   352     -0.36061    0.92179


Fermi level: -0.37629

No gap

Forces in eV/Ang:
  0 Pd   -0.00427   -0.00807    0.00127
  1 Pd    0.01480    0.00372   -0.01164
  2 Pd   -0.00527    0.00582   -0.00581
  3 Au    0.00736   -0.02308    0.00779
  4 Pd    0.01540    0.00482    0.03851
  5 Pd    0.01689   -0.02476    0.02784
  6 Pd   -0.01346   -0.01368    0.02341
  7 Pd   -0.00268    0.00929    0.02371
  8 Pd   -0.02594    0.01150   -0.03049
  9 Pd   -0.03036    0.02256   -0.00118
 10 Pd   -0.00350   -0.00301   -0.00561
 11 Pd    0.01719   -0.02077   -0.00383
 12 Pd    0.01116    0.00883    0.06466
 13 Pd    0.01197   -0.00353    0.05574
 14 Au    0.04431   -0.00700   -0.03021
 15 Au    0.02009   -0.03688   -0.00425
 16 Au   -0.03056    0.01046   -0.02254
 17 Pd   -0.02054   -0.01026   -0.03693
 18 Au   -0.03912   -0.02643    0.02600
 19 Pd   -0.03134    0.00499   -0.00499
 20 Pd   -0.02916   -0.01601   -0.05170
 21 Pd    0.00674    0.01613   -0.04372
 22 Pd    0.00980   -0.00096   -0.00024
 23 Au    0.00747   -0.03703    0.05002
 24 Pd    0.01709   -0.00133   -0.01378
 25 Pd   -0.01656   -0.00155   -0.01128
 26 Pd   -0.00407   -0.01430   -0.00013
 27 Pd    0.00245    0.00845    0.01794
 28 Pd    0.00350   -0.01809    0.01177
 29 Au    0.01790   -0.01436    0.01110
 30 Pd    0.00755    0.00188    0.02345
 31 Pd   -0.00290    0.00611    0.01653
 32 Pd   -0.01836    0.00966    0.00919
 33 Au   -0.02971    0.02335   -0.01157
 34 Pd    0.01491    0.01698   -0.01740
 35 Pd   -0.01413   -0.01331   -0.02054
 36 Au   -0.01109   -0.00011    0.05014
 37 Pd    0.00400   -0.00974    0.04244
 38 Pd    0.04449   -0.01828    0.00986
 39 Pd    0.00014   -0.01028   -0.01914
 40 Pd    0.00652    0.03981   -0.06255
 41 Pd   -0.01651    0.02759    0.00499
 42 Pd    0.01318    0.04420   -0.02514
 43 Au   -0.00376    0.03301   -0.00158
 44 Pd    0.00909    0.01690   -0.00139
 45 Pd    0.00134    0.00401   -0.00580
 46 Pd    0.02507   -0.00452   -0.00216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306070   -0.003779   10.104022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081719    2.167983   10.114727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598604    4.029935   10.799571    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829986    1.792898   10.701989    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265093    3.651627   11.524130    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491867    1.480331   11.542751    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945293    3.307860   12.487687    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155726    1.115144   12.493692    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679060    2.919190   13.230936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883543    0.722616   13.246794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393538    2.560937   14.051911    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575027    0.376180   14.040095    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042110    2.207967   14.914980    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.316966   -0.003483   14.903486    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.757327    1.823059   15.711482    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596680    4.036291   15.760059    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.533820    1.419174   16.525598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.353436    3.693220   16.609717    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.239410    1.110647   17.550454    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004301    3.314431   17.415641    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911659    0.737407   18.196230    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.640880    2.952949   18.219867    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.506636    0.394998   18.964974    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.295155    2.603617   19.036088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922621    4.353826   10.091090    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695643    6.579549   10.115530    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156921    8.441369   10.822571    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366221    6.249778   10.793356    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866907    8.069990   11.562829    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.050373    5.868044   11.461235    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544723    7.739026   12.467439    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729225    5.517090   12.473752    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291362    7.339718   13.265578    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506730    5.129746   13.233410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.936820    6.964744   14.063924    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181224    4.763351   14.096986    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649026    6.626462   14.933883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.834140    4.411801   14.911181    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.417479    6.235082   15.737192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169318    8.409527   15.724037    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090322    5.816158   16.581412    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.855737    8.023676   16.521911    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753976    5.474261   17.484244    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579887    7.646603   17.594240    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.531264    5.128712   18.199169    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.339019    7.275217   18.149833    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974944    7.034557   18.890607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:34:38  -134.325446  -3.23
iter:   2 23:36:16  -134.486826  -3.75  -3.04
iter:   3 23:37:54  -134.316871c -4.10  -2.63
iter:   4 23:39:36  -134.308105c -4.78  -3.12
iter:   5 23:41:12  -134.305442c -5.25  -3.42
iter:   6 23:43:05  -134.304852c -5.30  -3.60
iter:   7 23:44:43  -134.304701c -5.55  -3.74
iter:   8 23:46:22  -134.305116c -5.94  -3.85
iter:   9 23:48:00  -134.304645c -6.17  -3.91
iter:  10 23:49:35  -134.304954c -6.04  -3.79
iter:  11 23:51:10  -134.304669c -6.42  -4.10c
iter:  12 23:52:45  -134.304711c -6.58  -4.19c
iter:  13 23:54:20  -134.304682c -7.05  -4.35c
iter:  14 23:55:56  -134.304668c -7.17  -4.42c
iter:  15 23:57:30  -134.304421c -6.87  -4.52c
iter:  16 23:59:10  -134.304674c -7.25  -4.23c
iter:  17 00:00:49  -134.304602c -7.70c -4.60c

Converged after 17 iterations.

Dipole moment: (-159.072716, -0.468384, -0.016318) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.043808
Potential:      +35.419412
External:        +0.000000
XC:             +68.930567
Entropy (-ST):   -2.536059
Local:           -3.342745
--------------------------
Free energy:   -135.572631
Extrapolated:  -134.304602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47449    1.45000
  0   350     -0.45547    1.37099
  0   351     -0.44466    1.32346
  0   352     -0.41956    1.20701

  1   349     -0.42934    1.25331
  1   350     -0.41325    1.17659
  1   351     -0.38198    1.02210
  1   352     -0.36201    0.92243


Fermi level: -0.37756

No gap

Forces in eV/Ang:
  0 Pd   -0.00543   -0.00401    0.01023
  1 Pd    0.00644    0.00231    0.00247
  2 Pd    0.00543   -0.00528   -0.00567
  3 Au    0.00858   -0.01298    0.00615
  4 Pd    0.00366   -0.00413    0.02018
  5 Pd    0.00830   -0.01034    0.01529
  6 Pd   -0.00100   -0.00667    0.00562
  7 Pd   -0.00085    0.00270    0.00837
  8 Pd   -0.00915    0.00503   -0.02925
  9 Pd   -0.01558    0.00711   -0.00367
 10 Pd   -0.00440   -0.00559   -0.01776
 11 Pd    0.00849   -0.00942   -0.01797
 12 Pd    0.00759    0.00218    0.04108
 13 Pd    0.01014   -0.00434    0.02418
 14 Au   -0.00482   -0.00434   -0.02106
 15 Au    0.01509    0.01728   -0.01396
 16 Au   -0.01670    0.01071    0.01327
 17 Pd   -0.01311   -0.00309   -0.00301
 18 Au   -0.02127   -0.00162    0.01913
 19 Pd   -0.01114    0.00560   -0.00435
 20 Pd   -0.00439   -0.00527   -0.04072
 21 Pd   -0.00182    0.01101   -0.02878
 22 Pd   -0.01203    0.00504    0.00061
 23 Au   -0.00062   -0.01238    0.02226
 24 Pd    0.01162   -0.00578   -0.00203
 25 Pd   -0.01020    0.00312   -0.00037
 26 Pd   -0.00527   -0.01193    0.00073
 27 Pd    0.00040    0.00368    0.00707
 28 Pd    0.00526   -0.01073    0.00110
 29 Au    0.01115   -0.00766    0.00743
 30 Pd    0.00424    0.00172    0.00606
 31 Pd   -0.00100   -0.00441    0.00515
 32 Pd   -0.00558    0.00940    0.00565
 33 Au   -0.02100    0.00563    0.00373
 34 Pd    0.00517    0.01297   -0.01481
 35 Pd   -0.00325   -0.00627   -0.01256
 36 Au    0.00458   -0.01003    0.02013
 37 Pd   -0.00035   -0.00488    0.01757
 38 Pd    0.01553   -0.01944    0.00535
 39 Pd    0.00401    0.00457   -0.01766
 40 Pd    0.00816    0.02191   -0.03454
 41 Pd   -0.02290    0.02016    0.01638
 42 Pd    0.00491    0.01596   -0.01391
 43 Au    0.00325    0.00301   -0.00102
 44 Pd    0.00649   -0.00233   -0.00670
 45 Pd    0.01228   -0.00486   -0.00153
 46 Pd    0.01772   -0.00027   -0.01344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306100   -0.004448   10.105201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084158    2.167658   10.115198    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598478    4.030223   10.798472    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831730    1.789578   10.699784    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265880    3.653010   11.525126    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493320    1.478495   11.542777    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943657    3.307009   12.491138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154343    1.116464   12.498619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676062    2.920735   13.226506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880495    0.725946   13.245413    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392007    2.561788   14.050840    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576176    0.374830   14.038231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042761    2.208809   14.923818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.318054   -0.004334   14.912050    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.762733    1.822755   15.707929    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598987    4.031621   15.759600    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532756    1.419423   16.522667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.351433    3.690735   16.607033    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.234763    1.107785   17.557118    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001970    3.314220   17.416288    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908754    0.737010   18.190455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.641428    2.954624   18.214923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.506266    0.396917   18.963321    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.292519    2.599815   19.040966    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.925985    4.351810   10.091567    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694698    6.578750   10.116493    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156837    8.440192   10.821875    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366014    6.250566   10.794083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866609    8.067990   11.561974    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.051781    5.866224   11.458338    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544783    7.739660   12.472595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728027    5.518630   12.477891    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289217    7.340125   13.265092    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.502540    5.132206   13.232203    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.937533    6.966075   14.059874    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179182    4.762177   14.093006    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649116    6.626021   14.941377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.835515    4.411029   14.916515    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.420574    6.232641   15.737770    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169525    8.409122   15.722359    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091892    5.818999   16.574009    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.855319    8.026723   16.519375    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757161    5.478828   17.483598    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579574    7.650217   17.598442    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533279    5.130071   18.199303    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.339885    7.274561   18.148707    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977655    7.035505   18.889470    ( 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 00:03:08  -134.361421  -3.34
iter:   2 00:04:44  -135.173183  -3.27  -2.85
iter:   3 00:06:20  -134.313719  -3.62  -2.29
iter:   4 00:07:55  -134.309948  -4.72  -3.23
iter:   5 00:09:33  -134.307091c -5.26  -3.45
iter:   6 00:11:09  -134.306762c -5.37  -3.65
iter:   7 00:12:45  -134.306524c -5.65  -3.80
iter:   8 00:14:23  -134.306857c -6.04  -3.91
iter:   9 00:16:01  -134.306385c -6.23  -3.97
iter:  10 00:17:40  -134.306660c -6.26  -3.91
iter:  11 00:19:14  -134.306480c -6.53  -4.21c
iter:  12 00:20:52  -134.306574c -6.85  -4.31c
iter:  13 00:22:39  -134.306464c -7.15  -4.38c
iter:  14 00:24:17  -134.306477c -7.30  -4.53c
iter:  15 00:25:57  -134.306335c -7.08  -4.62c
iter:  16 00:27:35  -134.306470c -7.71c -4.63c

Converged after 16 iterations.

Dipole moment: (-158.938728, -0.299208, -0.015191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.982384
Potential:      +35.362016
External:        +0.000000
XC:             +68.920894
Entropy (-ST):   -2.535071
Local:           -3.339461
--------------------------
Free energy:   -135.574005
Extrapolated:  -134.306470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47486    1.44843
  0   350     -0.45616    1.37071
  0   351     -0.44524    1.32271
  0   352     -0.42014    1.20618

  1   349     -0.42990    1.25238
  1   350     -0.41418    1.17744
  1   351     -0.38253    1.02109
  1   352     -0.36293    0.92327


Fermi level: -0.37831

No gap

Forces in eV/Ang:
  0 Pd   -0.00264   -0.00325    0.01965
  1 Pd   -0.00291    0.00081    0.01671
  2 Pd    0.01429   -0.01159   -0.00165
  3 Au    0.00771   -0.00603    0.00624
  4 Pd   -0.00417   -0.01310    0.01287
  5 Pd    0.00022    0.00125    0.01292
  6 Pd    0.00633    0.00164   -0.00817
  7 Pd    0.00460   -0.00436   -0.00658
  8 Pd    0.00738   -0.00364   -0.01536
  9 Pd   -0.00142   -0.01307    0.00109
 10 Pd    0.00102   -0.01179   -0.01970
 11 Pd    0.00052    0.00062   -0.02045
 12 Pd    0.00234   -0.00601    0.00588
 13 Pd    0.00993   -0.00291   -0.01211
 14 Au   -0.04589   -0.00420   -0.01824
 15 Au    0.01120    0.06255   -0.02638
 16 Au   -0.00444    0.00801    0.03866
 17 Pd   -0.00139    0.00922    0.02016
 18 Au   -0.00759    0.01672    0.01232
 19 Pd    0.00216    0.00997   -0.00656
 20 Pd    0.01342   -0.00025   -0.02876
 21 Pd   -0.00954    0.00621   -0.01224
 22 Pd   -0.02655    0.00555    0.00151
 23 Au   -0.00116    0.00899    0.00197
 24 Pd    0.00242   -0.00508    0.01000
 25 Pd   -0.00417    0.00745    0.01006
 26 Pd   -0.00733   -0.00836    0.00837
 27 Pd    0.00018    0.00061    0.00499
 28 Pd    0.00670   -0.00185    0.00080
 29 Au    0.00490   -0.00163    0.00916
 30 Pd    0.00363   -0.00012   -0.01538
 31 Pd    0.00094   -0.01403   -0.01155
 32 Pd    0.00826    0.00868    0.01020
 33 Au   -0.00894   -0.00822    0.01734
 34 Pd   -0.00524    0.00940   -0.00229
 35 Pd    0.01034    0.00020    0.00229
 36 Au    0.01549   -0.01369   -0.00641
 37 Pd   -0.00901   -0.00077   -0.01276
 38 Pd   -0.00734   -0.01363   -0.00386
 39 Pd    0.00515    0.01524   -0.01796
 40 Pd    0.00435    0.00645   -0.00571
 41 Pd   -0.02615    0.00765    0.02578
 42 Pd   -0.01059   -0.00930   -0.00913
 43 Au    0.01132   -0.01783   -0.00190
 44 Pd    0.00444   -0.01659   -0.01008
 45 Pd    0.01800   -0.00701   -0.00202
 46 Pd    0.00752    0.00241   -0.02564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305820   -0.004768   10.106783    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084133    2.167756   10.116466    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599887    4.029185   10.798305    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832579    1.788693   10.700334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265456    3.652101   11.526650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493429    1.478480   11.544103    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944184    3.307126   12.490783    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154681    1.116107   12.498644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676421    2.920587   13.224717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880055    0.725086   13.245401    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391991    2.560776   14.049047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576410    0.374495   14.036500    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043013    2.208282   14.925131    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.319019   -0.004729   14.911597    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.759302    1.822311   15.706036    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600263    4.036522   15.757374    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.531893    1.420429   16.525757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.350984    3.691411   16.608513    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233786    1.108998   17.558671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001869    3.315065   17.415737    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909472    0.737068   18.187244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.640678    2.955386   18.213163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.503963    0.397583   18.963555    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.292316    2.600289   19.041679    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.926398    4.351239   10.092329    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694151    6.579382   10.117173    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156263    8.439259   10.822589    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366114    6.250531   10.794757    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867127    8.067645   11.562102    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052357    5.865899   11.459148    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545185    7.739630   12.471936    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727981    5.517431   12.477336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289634    7.340947   13.265991    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.501467    5.131684   13.233404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.937423    6.967050   14.059443    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179946    4.762075   14.092859    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.650211    6.625150   14.941413    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.834793    4.410930   14.915730    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.420316    6.231212   15.737579    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169979    8.410525   15.720595    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092256    5.819829   16.572648    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.853097    8.027855   16.521040    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.756597    5.478362   17.482548    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580628    7.648841   17.598369    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533813    5.128684   18.198346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.341481    7.273931   18.148449    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978533    7.035573   18.887509    ( 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 00:30:00  -134.337306  -4.06
iter:   2 00:31:36  -135.005729  -3.45  -2.97
iter:   3 00:33:13  -134.307819  -3.80  -2.33
iter:   4 00:34:46  -134.307547  -4.95  -3.67
iter:   5 00:36:23  -134.307582c -5.86  -3.78
iter:   6 00:37:59  -134.307524c -6.10  -3.96
iter:   7 00:39:35  -134.307617c -6.28  -4.11c
iter:   8 00:41:13  -134.307523c -6.64  -4.24c
iter:   9 00:42:48  -134.307710c -7.13  -4.34c
iter:  10 00:44:26  -134.307485c -7.02  -4.32c
iter:  11 00:46:03  -134.307544c -7.35  -4.51c
iter:  12 00:47:54  -134.307490c -7.51c -4.66c

Converged after 12 iterations.

Dipole moment: (-158.867242, -0.259805, -0.016427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.396612
Potential:      +34.869064
External:        +0.000000
XC:             +68.850839
Entropy (-ST):   -2.535331
Local:           -3.363116
--------------------------
Free energy:   -135.575156
Extrapolated:  -134.307490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47460    1.44796
  0   350     -0.45648    1.37267
  0   351     -0.44490    1.32177
  0   352     -0.41988    1.20556

  1   349     -0.42971    1.25213
  1   350     -0.41377    1.17611
  1   351     -0.38198    1.01902
  1   352     -0.36276    0.92309


Fermi level: -0.37818

No gap

Forces in eV/Ang:
  0 Pd    0.00263   -0.00241    0.00369
  1 Pd    0.00204   -0.00135    0.00718
  2 Pd    0.00660    0.00156   -0.00690
  3 Au   -0.00229   -0.00485   -0.00409
  4 Pd    0.00206    0.00057    0.00778
  5 Pd    0.00150   -0.00174    0.00242
  6 Pd   -0.00027   -0.00421    0.00010
  7 Pd    0.00602    0.00161    0.00115
  8 Pd    0.00214   -0.00466    0.00892
  9 Pd    0.00329   -0.00188   -0.00894
 10 Pd   -0.00157   -0.00866    0.01788
 11 Pd    0.00370    0.00418    0.01747
 12 Pd   -0.01887    0.00715   -0.00321
 13 Pd   -0.01282    0.00538    0.00758
 14 Au    0.01000    0.02166   -0.01608
 15 Au   -0.00713   -0.00768   -0.01034
 16 Au   -0.01138    0.00691   -0.00559
 17 Pd    0.00548    0.00343    0.00393
 18 Au   -0.00156    0.00190    0.01251
 19 Pd    0.00009    0.00965    0.00206
 20 Pd   -0.00485    0.00339   -0.00205
 21 Pd   -0.00418    0.00635   -0.00974
 22 Pd   -0.00778    0.00166    0.01467
 23 Au   -0.00308    0.00972    0.01730
 24 Pd    0.00305   -0.00676    0.00139
 25 Pd    0.00013   -0.00157    0.00451
 26 Pd   -0.00103   -0.00262   -0.00186
 27 Pd    0.00102   -0.00651    0.00712
 28 Pd    0.00185   -0.00484   -0.00060
 29 Au   -0.00254   -0.00299    0.00432
 30 Pd    0.00112   -0.01008    0.00131
 31 Pd    0.00559   -0.00113   -0.00304
 32 Pd   -0.00285   -0.01147    0.00512
 33 Au    0.00748    0.00128   -0.00668
 34 Pd    0.00891   -0.00166    0.00517
 35 Pd   -0.00012   -0.00399    0.00466
 36 Au   -0.01296    0.01941   -0.00476
 37 Pd   -0.00040    0.00091   -0.00658
 38 Pd    0.01264    0.01040   -0.00038
 39 Pd   -0.01264   -0.00638    0.00246
 40 Pd   -0.00078   -0.00077   -0.00367
 41 Pd    0.01396   -0.00063   -0.00868
 42 Pd   -0.00622   -0.00372   -0.00374
 43 Au    0.00230   -0.00226    0.00186
 44 Pd    0.00123   -0.00510    0.01014
 45 Pd    0.00440    0.00064    0.00074
 46 Pd    0.00249   -0.00131   -0.00333

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    49.662    49.661   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    225.682   225.682   1.3% ||
Hamiltonian:                                34.960     0.167   0.0% |
 Atomic:                                     9.126     7.840   0.0% |
  XC Correction:                             1.287     1.287   0.0% |
 Calculate atomic Hamiltonians:             17.850    17.850   0.1% |
 Communicate:                                0.085     0.085   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.108     0.108   0.0% |
 XC 3D grid:                                 7.622     7.622   0.0% |
LCAO initialization:                       137.967     0.425   0.0% |
 LCAO eigensolver:                           8.163     0.002   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.066     0.066   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.465     0.465   0.0% |
  Potential matrix:                          7.509     7.509   0.0% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             127.456   127.456   0.7% |
 Set positions (LCAO WFS):                   1.923     0.408   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.051     1.051   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                1.247     1.247   0.0% |
Redistribute:                                0.080     0.080   0.0% |
SCF-cycle:                               17471.219   796.591   4.4% |-|
 Davidson:                               14677.505  2926.776  16.3% |------|
  Apply H:                                1329.861  1307.209   7.3% |--|
   HMM T:                                   22.652    22.652   0.1% |
  Subspace diag:                          2481.204     0.054   0.0% |
   calc_h_matrix:                         1783.082   413.440   2.3% ||
    Apply H:                              1369.642  1345.479   7.5% |--|
     HMM T:                                 24.163    24.163   0.1% |
   diagonalize:                             49.936    49.936   0.3% |
   rotate_psi:                             648.132   648.132   3.6% ||
  calc. matrices:                         5396.400  2738.192  15.2% |-----|
   Apply H:                               2658.208  2611.796  14.5% |-----|
    HMM T:                                  46.412    46.412   0.3% |
  diagonalize:                            1215.490  1215.490   6.8% |--|
  rotate_psi:                             1327.774  1327.774   7.4% |--|
 Density:                                 1217.803     0.012   0.0% |
  Atomic density matrices:                   3.481     3.481   0.0% |
  Mix:                                     450.307   450.307   2.5% ||
  Multipole moments:                         0.220     0.220   0.0% |
  Pseudo density:                          763.782   763.772   4.2% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              720.885     3.426   0.0% |
  Atomic:                                  129.432    99.943   0.6% |
   XC Correction:                           29.488    29.488   0.2% |
  Calculate atomic Hamiltonians:           414.524   414.524   2.3% ||
  Communicate:                               1.725     1.725   0.0% |
  Poisson:                                   2.005     2.005   0.0% |
  XC 3D grid:                              169.774   169.774   0.9% |
 Orthonormalize:                            58.435     0.004   0.0% |
  calc_s_matrix:                             9.364     9.364   0.1% |
  inverse-cholesky:                          1.394     1.394   0.0% |
  projections:                              32.442    32.442   0.2% |
  rotate_psi_s:                             15.231    15.231   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      85.937    85.937   0.5% |
-------------------------------------------------------------------
Total:                                             18006.756 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 00:48:21 2023
