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

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 20:18:21 2023
Arch:   x86_64
Pid:    46980
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: -9864478.573103

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: 224.73 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Au             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd    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 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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 20:21:45  -173.374515
iter:   2 20:22:50  -163.727273  -1.32  -1.21
iter:   3 20:23:55  -176.692342  -1.45  -1.26
iter:   4 20:25:00  -156.894770  -1.38  -1.22
iter:   5 20:26:04  -146.207941  -0.64  -1.33
iter:   6 20:27:04  -140.396467  -1.59  -1.70
iter:   7 20:27:58  -136.749043  -2.12  -1.82
iter:   8 20:29:01  -135.213377  -2.09  -1.86
iter:   9 20:30:05  -136.543247  -2.42  -1.95
iter:  10 20:31:09  -134.568617  -2.40  -1.95
iter:  11 20:32:11  -134.426054  -2.74  -2.14
iter:  12 20:33:09  -134.296240c -2.90  -2.21
iter:  13 20:34:13  -134.290997c -3.35  -2.29
iter:  14 20:35:18  -134.279568c -3.31  -2.30
iter:  15 20:36:22  -134.121111c -3.31  -2.37
iter:  16 20:37:26  -134.012596c -3.50  -2.50
iter:  17 20:38:21  -133.963426c -3.28  -2.70
iter:  18 20:39:25  -133.960971c -4.18  -3.05
iter:  19 20:40:29  -133.960427c -4.57  -3.08
iter:  20 20:41:33  -133.957119c -4.80  -3.14
iter:  21 20:42:37  -133.966723c -5.06  -3.27
iter:  22 20:43:41  -133.957105c -5.08  -3.13
iter:  23 20:44:36  -133.958459c -5.64  -3.40
iter:  24 20:45:40  -133.957835c -5.53  -3.44
iter:  25 20:46:44  -133.957855c -5.58  -3.59
iter:  26 20:47:49  -133.957343c -5.93  -3.74
iter:  27 20:48:53  -133.958028c -6.56  -3.90
iter:  28 20:49:56  -133.957139c -6.52  -3.82
iter:  29 20:50:52  -133.957401c -6.51  -3.96
iter:  30 20:51:56  -133.957151c -6.68  -4.10c
iter:  31 20:53:00  -133.957084c -6.84  -4.20c
iter:  32 20:54:07  -133.957028c -7.29  -4.25c
iter:  33 20:55:12  -133.957479c -7.04  -4.27c
iter:  34 20:56:13  -133.956940c -6.98  -4.17c
iter:  35 20:57:10  -133.957039c -7.48c -4.41c

Converged after 35 iterations.

Dipole moment: (-156.749347, 0.779490, 0.067285) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -221.785846
Potential:      +22.397923
External:        +0.000000
XC:             +70.386568
Entropy (-ST):   -2.695338
Local:           -3.608015
--------------------------
Free energy:   -135.304708
Extrapolated:  -133.957039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.41984    1.48763
  0   352     -0.41179    1.45636
  0   353     -0.39793    1.39982
  0   354     -0.36791    1.26670

  1   351     -0.37190    1.28512
  1   352     -0.35747    1.21759
  1   353     -0.34803    1.17217
  1   354     -0.32383    1.05288


Fermi level: -0.31325

No gap

Forces in eV/Ang:
  0 Pd    0.02392    0.00511    0.43899
  1 Pd    0.15867   -0.11849    0.36485
  2 Pd   -0.24284   -0.05669    0.06071
  3 Pd   -0.00333   -0.00182    0.16886
  4 Au   -0.02497   -0.24212   -0.78788
  5 Pd   -0.16452   -0.07160   -0.25706
  6 Pd    0.19253   -0.06574   -0.17293
  7 Pd    0.03938   -0.04038   -0.17852
  8 Pd    0.07137    0.01235   -0.11114
  9 Pd   -0.03834    0.06714   -0.18142
 10 Pd   -0.20749   -0.07730    0.11180
 11 Pd    0.03315    0.06951   -0.07256
 12 Pd    0.01635    0.00993   -0.06173
 13 Au    0.07580    0.12749   -0.30815
 14 Au   -0.02562    0.01269   -0.02573
 15 Pd    0.18993    0.05700   -0.10523
 16 Pd    0.08560    0.20422    0.21962
 17 Pd   -0.04973   -0.14054    0.41355
 18 Pd    0.12789    0.20773    0.34364
 19 Pd   -0.09522   -0.23361    0.17147
 20 Pd   -0.04619   -0.07947   -0.00247
 21 Pd    0.14727   -0.07084    0.04171
 22 Pd   -0.10895    0.15802   -0.32086
 23 Pd   -0.26670   -0.08038   -0.59685
 24 Pd    0.10578   -0.03642    0.48370
 25 Pd   -0.06648   -0.04183    0.42190
 26 Pd    0.03419    0.12748    0.09341
 27 Au    0.01518    0.12038   -0.46513
 28 Pd    0.00683    0.09683   -0.38534
 29 Pd    0.22050    0.11389   -0.49239
 30 Pd   -0.20705    0.09381   -0.13560
 31 Pd    0.03463   -0.03905   -0.17724
 32 Pd   -0.00549    0.19247   -0.03154
 33 Pd   -0.32080   -0.05009    0.24392
 34 Au    0.25513    0.28541   -0.26654
 35 Au   -0.12389   -0.19571    0.11489
 36 Pd    0.06329   -0.14871   -0.40871
 37 Pd    0.18914   -0.20994   -0.26952
 38 Pd   -0.06703   -0.15135    0.04903
 39 Pd   -0.12176    0.12234    0.11614
 40 Au   -0.31935   -0.15761    0.81764
 41 Pd    0.00363    0.13888    0.22001
 42 Au    0.05771   -0.21044    0.72026
 43 Au    0.12548    0.03310    0.81344
 44 Pd    0.18265   -0.17361   -0.18413
 45 Pd    0.08409    0.03376   -0.11019
 46 Pd   -0.03188    0.40200   -0.34694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283278    0.000511   10.043899    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091939    2.186796   10.036485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563823    4.025180   10.825458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792588    1.832022   10.836273    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278389    3.640196   11.559985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469248    1.458603   11.613067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.992918    3.291393   12.440867    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182417    1.095284   12.440308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697651    2.932762   13.266433    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891494    0.739596   13.259405    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362543    2.557355   14.108113    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591422    0.373392   14.089677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077707    2.199638   14.910147    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288466    0.012749   14.885505    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790358    1.833473   15.733134    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607100    4.036549   15.725184    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494260    1.486186   16.577055    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275913    3.650354   16.596447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191268    1.120096   17.408844    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964143    3.274607   17.391627    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890709    0.724934   18.193619    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705240    2.924443   18.198037    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577212    0.382243   18.981167    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356623    2.557047   18.953568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881836    4.393649   10.048370    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659797    6.591752   10.042190    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181898    8.440887   10.828728    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384811    6.241532   10.772873    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871941    8.071381   11.600239    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098122    5.874442   11.589534    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543333    7.704638   12.444600    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772315    5.492708   12.440436    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280337    7.348064   13.274393    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.453620    5.125163   13.301939    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.999178    6.990917   14.070279    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166090    4.744160   14.108422    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672773    6.581064   14.875448    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890172    4.376296   14.889367    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376590    6.214359   15.740610    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166303    8.440373   15.747320    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.044137    5.847292   16.636857    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871621    8.075586   16.577094    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774622    5.475568   17.446506    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.576586    7.698568   17.455824    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503965    5.112811   18.175453    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289295    7.332192   18.182848    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970477    7.002576   18.978559    ( 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 20:58:46  -143.937487  -1.28
iter:   2 20:59:43  -162.766854  -1.30  -1.78
iter:   3 21:00:49  -139.552885  -1.69  -1.55
iter:   4 21:02:04  -135.378253  -2.35  -1.94
iter:   5 21:03:26  -135.019285  -2.64  -2.26
iter:   6 21:04:47  -134.530206  -3.25  -2.28
iter:   7 21:06:08  -134.485664  -3.31  -2.58
iter:   8 21:07:36  -134.432415c -3.76  -2.65
iter:   9 21:08:59  -134.447460c -3.77  -2.80
iter:  10 21:10:20  -134.417006c -4.29  -2.82
iter:  11 21:11:42  -134.412734c -4.66  -2.99
iter:  12 21:13:03  -134.409587c -4.49  -3.08
iter:  13 21:14:27  -134.416605c -4.65  -3.20
iter:  14 21:15:48  -134.410163c -4.89  -3.21
iter:  15 21:17:10  -134.409436c -5.30  -3.31
iter:  16 21:18:32  -134.409966c -5.28  -3.50
iter:  17 21:19:55  -134.408428c -5.38  -3.37
iter:  18 21:21:17  -134.407915c -5.58  -3.72
iter:  19 21:22:46  -134.408569c -5.86  -3.86
iter:  20 21:24:06  -134.407703c -6.27  -3.83
iter:  21 21:25:25  -134.408091c -6.30  -3.90
iter:  22 21:26:43  -134.407724c -6.48  -4.00
iter:  23 21:27:57  -134.407965c -6.60  -4.10c
iter:  24 21:29:13  -134.407792c -6.93  -4.12c
iter:  25 21:30:29  -134.407845c -7.13  -4.24c
iter:  26 21:31:44  -134.407538c -6.82  -4.26c
iter:  27 21:32:43  -134.407787c -7.24  -4.24c
iter:  28 21:33:45  -134.407662c -7.23  -4.42c
iter:  29 21:34:58  -134.407764c -7.65c -4.54c

Converged after 29 iterations.

Dipole moment: (-155.971675, 0.678410, 0.061785) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.235431
Potential:      +27.735082
External:        +0.000000
XC:             +70.996823
Entropy (-ST):   -2.686641
Local:           -3.560918
--------------------------
Free energy:   -135.751085
Extrapolated:  -134.407764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.42600    1.47751
  0   352     -0.41775    1.44504
  0   353     -0.40377    1.38727
  0   354     -0.37689    1.26752

  1   351     -0.37143    1.24199
  1   352     -0.36452    1.20922
  1   353     -0.35162    1.14681
  1   354     -0.33016    1.04051


Fermi level: -0.32205

No gap

Forces in eV/Ang:
  0 Pd   -0.00576    0.03325    0.22697
  1 Pd    0.18452   -0.11366    0.11488
  2 Pd   -0.01314   -0.01370    0.03584
  3 Pd    0.05040   -0.04606    0.02633
  4 Au   -0.11406    0.07641   -0.30960
  5 Pd   -0.09942    0.00204   -0.16237
  6 Pd   -0.06855    0.05834    0.04829
  7 Pd   -0.06193    0.09603    0.00926
  8 Pd    0.06049   -0.05764   -0.02572
  9 Pd    0.01295    0.05095   -0.01078
 10 Pd   -0.03507    0.01440   -0.09967
 11 Pd    0.02031    0.07860    0.02021
 12 Pd   -0.02367    0.02638   -0.04395
 13 Au   -0.07683   -0.03812    0.14577
 14 Au    0.04617    0.01007   -0.03282
 15 Pd   -0.02892    0.01365    0.02645
 16 Pd    0.08258   -0.09214   -0.10964
 17 Pd    0.10758   -0.05583    0.10861
 18 Pd    0.04587    0.00575    0.15238
 19 Pd    0.03144   -0.11736    0.06960
 20 Pd   -0.06452    0.05288    0.01173
 21 Pd   -0.03275   -0.02903   -0.02022
 22 Pd   -0.11187    0.13469   -0.09204
 23 Pd   -0.14561   -0.06562   -0.19229
 24 Pd    0.05857   -0.04359    0.19464
 25 Pd   -0.05651   -0.02411    0.19739
 26 Pd    0.06173    0.00236    0.01119
 27 Au    0.06879   -0.08330   -0.11219
 28 Pd   -0.02420    0.08931   -0.30562
 29 Pd   -0.02681    0.03517   -0.19007
 30 Pd   -0.05960    0.01460   -0.02970
 31 Pd   -0.05119    0.02106   -0.00227
 32 Pd    0.03228   -0.11963   -0.06047
 33 Pd    0.08008   -0.02036   -0.15128
 34 Au   -0.07668   -0.07540    0.08657
 35 Au    0.02452    0.03635   -0.09028
 36 Pd   -0.00619    0.03014    0.12797
 37 Pd   -0.02041    0.10515    0.03268
 38 Pd   -0.06694    0.07407   -0.00475
 39 Pd   -0.01675   -0.03406   -0.00456
 40 Au    0.03343   -0.22614    0.09765
 41 Pd    0.11733   -0.11475   -0.12303
 42 Au    0.00542   -0.08287    0.23087
 43 Au    0.08467    0.00710    0.26461
 44 Pd    0.12477   -0.05590   -0.07930
 45 Pd   -0.05385    0.09445    0.02004
 46 Pd    0.01438    0.34393   -0.04896

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283067    0.004846   10.082303    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118839    2.169773   10.059033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556861    4.022204   10.831335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798919    1.826130   10.843299    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263353    3.644627   11.503479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453031    1.457302   11.586835    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.988405    3.297372   12.443233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175407    1.106604   12.437593    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706891    2.925708   13.260742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892303    0.747533   13.254081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353566    2.557500   14.097887    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594725    0.384893   14.090663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075056    2.203206   14.903217    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280356    0.010684   14.897309    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795666    1.835029   15.728403    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607565    4.039526   15.726251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506618    1.478931   16.567912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288498    3.640198   16.619259    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199883    1.125354   17.435693    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966062    3.254605   17.404207    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881505    0.729921   18.195056    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704289    2.919211   18.196377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560625    0.402799   18.962480    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332311    2.546959   18.916129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891582    4.387316   10.083641    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651169    6.587777   10.076463    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190487    8.443966   10.832186    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393881    6.233573   10.748482    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869015    8.084838   11.553012    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099521    5.881393   11.554654    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531248    7.708538   12.437872    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766566    5.494532   12.436284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284319    7.337060   13.266023    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.456802    5.121484   13.288034    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.994996    6.987557   14.075469    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166506    4.744513   14.099456    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673366    6.581652   14.882800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.891702    4.385079   14.887646    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366624    6.220471   15.741075    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161521    8.438712   15.749272    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.041423    5.815126   16.667083    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886606    8.064034   16.566258    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776569    5.460453   17.491535    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590078    7.700191   17.507171    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.523797    5.101925   18.161364    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284286    7.344928   18.182993    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.971609    7.055033   18.964777    ( 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 21:36:27  -137.346213  -1.78
iter:   2 21:37:29  -143.984945  -1.80  -2.03
iter:   3 21:38:33  -137.025266  -2.14  -1.82
iter:   4 21:39:37  -134.724371  -2.90  -2.12
iter:   5 21:40:41  -134.614883  -3.22  -2.65
iter:   6 21:41:44  -134.567782c -3.95  -2.72
iter:   7 21:42:41  -134.557960c -4.17  -2.92
iter:   8 21:43:45  -134.553317c -4.19  -3.03
iter:   9 21:44:48  -134.551765c -4.54  -3.17
iter:  10 21:45:51  -134.555439c -4.94  -3.30
iter:  11 21:46:54  -134.550969c -5.15  -3.19
iter:  12 21:47:52  -134.550170c -5.24  -3.39
iter:  13 21:48:53  -134.548689c -5.18  -3.52
iter:  14 21:49:56  -134.548739c -5.68  -3.57
iter:  15 21:51:00  -134.548422c -5.98  -3.75
iter:  16 21:52:03  -134.548503c -5.80  -3.82
iter:  17 21:53:06  -134.548977c -6.13  -3.78
iter:  18 21:54:03  -134.548659c -6.21  -3.92
iter:  19 21:55:05  -134.548411c -6.80  -4.13c
iter:  20 21:56:17  -134.548575c -6.75  -4.19c
iter:  21 21:57:32  -134.548464c -6.91  -4.27c
iter:  22 21:58:47  -134.548436c -7.03  -4.39c
iter:  23 22:00:01  -134.548578c -7.35  -4.50c
iter:  24 22:01:15  -134.548494c -7.57c -4.38c

Converged after 24 iterations.

Dipole moment: (-156.490877, 0.976179, 0.056104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.973458
Potential:      +28.158989
External:        +0.000000
XC:             +71.169312
Entropy (-ST):   -2.669648
Local:           -3.568513
--------------------------
Free energy:   -135.883318
Extrapolated:  -134.548494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.43652    1.47335
  0   352     -0.42751    1.43764
  0   353     -0.41312    1.37770
  0   354     -0.38861    1.26811

  1   351     -0.38001    1.22774
  1   352     -0.37400    1.19909
  1   353     -0.35902    1.12620
  1   354     -0.33999    1.03168


Fermi level: -0.33365

No gap

Forces in eV/Ang:
  0 Pd    0.01413    0.00092    0.05654
  1 Pd    0.13497   -0.05990    0.00065
  2 Pd    0.01812   -0.00032   -0.03108
  3 Pd    0.03101   -0.00461   -0.03820
  4 Au   -0.00467    0.01425   -0.13727
  5 Pd   -0.02200    0.02329   -0.08469
  6 Pd   -0.09701    0.06097    0.11381
  7 Pd   -0.07778    0.05890    0.15066
  8 Pd   -0.02424    0.02375    0.02108
  9 Pd    0.00970   -0.03884    0.04113
 10 Pd    0.07487    0.06451   -0.10994
 11 Pd   -0.03059   -0.05227   -0.06663
 12 Pd   -0.03336   -0.00281    0.01642
 13 Au    0.01570   -0.04116    0.07475
 14 Au    0.00216   -0.01221   -0.00043
 15 Pd   -0.01782   -0.00244    0.00324
 16 Pd    0.01355   -0.09861   -0.17961
 17 Pd    0.10018   -0.00758   -0.12401
 18 Pd    0.01228   -0.05639    0.05072
 19 Pd    0.07741   -0.05787    0.03090
 20 Pd   -0.03000    0.08125   -0.03946
 21 Pd   -0.08075    0.00025   -0.04407
 22 Pd   -0.07900    0.08625   -0.02038
 23 Pd   -0.06731   -0.05237    0.04847
 24 Pd    0.02281   -0.06168   -0.00218
 25 Pd    0.00166   -0.02625    0.00566
 26 Pd    0.01360   -0.05416   -0.00405
 27 Au    0.01404    0.00074   -0.07357
 28 Pd   -0.05882    0.00842   -0.06902
 29 Pd   -0.03264    0.02950   -0.05736
 30 Pd    0.00693   -0.00138    0.13867
 31 Pd   -0.05855    0.06460    0.18696
 32 Pd   -0.03203   -0.02890   -0.04620
 33 Pd    0.06868    0.02576   -0.10351
 34 Au   -0.04783   -0.00420   -0.03446
 35 Au   -0.03193    0.01646   -0.07058
 36 Pd   -0.00703    0.02086    0.12229
 37 Pd   -0.01971    0.06129    0.09789
 38 Pd    0.03379    0.02335   -0.02874
 39 Pd    0.03527   -0.05472   -0.02282
 40 Au    0.03226   -0.06888    0.01647
 41 Pd    0.06109   -0.10823   -0.12741
 42 Au   -0.00052    0.01208    0.11616
 43 Au   -0.02738   -0.02218    0.14460
 44 Pd    0.05899    0.01155   -0.00304
 45 Pd    0.02598    0.03400    0.03799
 46 Pd    0.00680    0.19720    0.01169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285401    0.006654   10.110670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.150907    2.153030   10.072266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553782    4.020311   10.829693    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805820    1.823243   10.842449    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256772    3.645196   11.451846    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441604    1.459336   11.561182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974869    3.307767   12.458727    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161788    1.119001   12.456604    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707650    2.926787   13.260306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893538    0.745586   13.255831    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358630    2.566112   14.079258    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591843    0.382301   14.080184    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069340    2.204238   14.902280    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280685    0.005488   14.908716    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797612    1.833959   15.726251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607590    4.041014   15.725742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514325    1.464298   16.540761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307366    3.633469   16.614728    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206573    1.121661   17.457670    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977008    3.235546   17.415700    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873041    0.742779   18.189699    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693890    2.916381   18.189771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541331    0.425280   18.948325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309822    2.534398   18.901628    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899963    4.375341   10.102723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647350    6.581860   10.095527    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196130    8.438742   10.834093    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.399519    6.232322   10.722424    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859291    8.092337   11.520235    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098095    5.889840   11.526766    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525085    7.711010   12.454182    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756206    5.504282   12.460166    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280965    7.331233   13.255656    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.463953    5.123290   13.270737    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.989707    6.989446   14.068767    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160290    4.744511   14.087176    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673374    6.583010   14.898293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.891830    4.394662   14.897993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367074    6.224206   15.737626    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163387    8.431585   15.748134    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.041007    5.790935   16.691461    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901263    8.045525   16.546234    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.777971    5.453888   17.534902    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.592655    7.697935   17.558322    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.542290    5.097330   18.153282    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287396    7.355128   18.187235    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972618    7.108989   18.956852    ( 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 22:03:06  -135.139954  -1.96
iter:   2 22:04:18  -135.364541  -2.53  -2.39
iter:   3 22:05:28  -135.847213  -2.84  -2.34
iter:   4 22:06:42  -134.645639  -3.30  -2.21
iter:   5 22:07:52  -134.631365  -3.98  -2.90
iter:   6 22:08:49  -134.626866c -4.27  -3.02
iter:   7 22:09:43  -134.623754c -4.28  -3.11
iter:   8 22:10:31  -134.622546c -4.61  -3.30
iter:   9 22:11:26  -134.621325c -4.88  -3.42
iter:  10 22:12:37  -134.620240c -5.03  -3.59
iter:  11 22:13:40  -134.622218c -5.40  -3.65
iter:  12 22:14:54  -134.620572c -5.62  -3.60
iter:  13 22:16:08  -134.620303c -5.90  -3.71
iter:  14 22:17:23  -134.620227c -5.94  -3.91
iter:  15 22:18:37  -134.620331c -6.08  -4.06c
iter:  16 22:19:50  -134.620169c -6.46  -4.15c
iter:  17 22:21:04  -134.620492c -6.63  -4.20c
iter:  18 22:22:18  -134.620226c -6.87  -4.15c
iter:  19 22:23:32  -134.620323c -6.97  -4.17c
iter:  20 22:24:45  -134.620326c -7.08  -4.32c
iter:  21 22:25:56  -134.620349c -7.22  -4.43c
iter:  22 22:27:07  -134.620283c -7.39  -4.56c
iter:  23 22:28:13  -134.620372c -7.61c -4.69c

Converged after 23 iterations.

Dipole moment: (-156.633625, 1.361194, 0.053096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.450514
Potential:      +29.257337
External:        +0.000000
XC:             +71.454028
Entropy (-ST):   -2.652820
Local:           -3.554813
--------------------------
Free energy:   -135.946782
Extrapolated:  -134.620372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44893    1.47373
  0   352     -0.43729    1.42737
  0   353     -0.42498    1.37575
  0   354     -0.39923    1.26025

  1   351     -0.39455    1.23828
  1   352     -0.38412    1.18851
  1   353     -0.36681    1.10387
  1   354     -0.35043    1.02236


Fermi level: -0.34596

No gap

Forces in eV/Ang:
  0 Pd    0.03227   -0.00903   -0.01009
  1 Pd    0.03986   -0.02736   -0.00536
  2 Pd    0.01440    0.04238   -0.02681
  3 Pd   -0.00519    0.02180   -0.01693
  4 Au    0.06933   -0.01963   -0.04564
  5 Pd    0.03130    0.01218    0.00437
  6 Pd   -0.03557    0.00996    0.06298
  7 Pd   -0.01091    0.01872    0.06872
  8 Pd   -0.05029    0.05254    0.03032
  9 Pd   -0.04118   -0.00331    0.01945
 10 Pd    0.01731    0.02051   -0.07750
 11 Pd   -0.00622   -0.02419   -0.08642
 12 Pd    0.02020   -0.02289    0.07000
 13 Au    0.03271   -0.03481    0.06976
 14 Au    0.00109   -0.04125   -0.04083
 15 Pd    0.02164   -0.00065   -0.01366
 16 Pd   -0.01183   -0.01395   -0.08734
 17 Pd   -0.01302   -0.04996   -0.12746
 18 Pd   -0.05751   -0.05413   -0.03123
 19 Pd    0.02656    0.04882   -0.00957
 20 Pd    0.00337    0.04466   -0.05528
 21 Pd   -0.01691    0.03862   -0.05476
 22 Pd   -0.03515    0.03471   -0.01670
 23 Pd   -0.00842   -0.01701    0.03868
 24 Pd    0.00201   -0.02715   -0.02825
 25 Pd    0.02851   -0.02636   -0.01645
 26 Pd   -0.04764   -0.02999   -0.00419
 27 Au   -0.03357    0.02181   -0.03132
 28 Pd    0.00421   -0.04470    0.04451
 29 Pd   -0.02212   -0.02308    0.02010
 30 Pd    0.01830   -0.01908    0.07993
 31 Pd   -0.00416    0.01927    0.09355
 32 Pd   -0.04625    0.02245   -0.02542
 33 Pd    0.00223    0.03989   -0.04253
 34 Au   -0.07709   -0.02914   -0.02833
 35 Au    0.00084    0.06335   -0.04241
 36 Pd    0.02799   -0.01699    0.10869
 37 Pd   -0.04575    0.01852    0.13950
 38 Pd    0.05385   -0.01326   -0.00609
 39 Pd    0.05485   -0.05457   -0.01950
 40 Au    0.06118    0.04998   -0.02184
 41 Pd   -0.00611   -0.04780   -0.05072
 42 Au   -0.01121    0.06814    0.02863
 43 Au   -0.05000   -0.02116    0.03289
 44 Pd    0.02079    0.00942    0.00842
 45 Pd    0.04760   -0.01943    0.02345
 46 Pd    0.00371    0.03066    0.03251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290083    0.006379   10.120654    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166010    2.143836   10.077794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553622    4.024960   10.826763    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807256    1.824786   10.841356    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262596    3.642730   11.427039    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441065    1.460982   11.552927    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967519    3.311659   12.469801    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156961    1.125146   12.468457    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702569    2.932985   13.263198    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888424    0.745929   13.257608    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360249    2.570278   14.064563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590968    0.380250   14.066862    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070576    2.201925   14.910205    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284174   -0.000002   14.920745    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798732    1.828606   15.719867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610920    4.041723   15.723750    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516014    1.459238   16.523532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310760    3.624067   16.601079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201750    1.115046   17.462001    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982591    3.235183   17.418644    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870591    0.751507   18.181641    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689912    2.920045   18.181258    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.530708    0.437072   18.940332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300728    2.528313   18.897788    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903306    4.368621   10.108265    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649093    6.576692   10.102333    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192167    8.434516   10.834567    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397401    6.234212   10.709181    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857617    8.089870   11.512910    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095634    5.889599   11.518492    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524284    7.709710   12.466575    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753032    5.508806   12.476015    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274780    7.332114   13.249229    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465261    5.128255   13.260705    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978729    6.986269   14.063805    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158962    4.752342   14.078439    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677243    6.580781   14.915386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886534    4.399522   14.917302    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372770    6.223606   15.736342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170005    8.423187   15.745893    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.047801    5.788394   16.699018    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905172    8.034618   16.534937    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.777160    5.459112   17.554309    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588621    7.695026   17.580792    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.551468    5.095902   18.150628    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293767    7.356232   18.190864    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973361    7.130877   18.957019    ( 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 22:30:06  -134.808741  -2.49
iter:   2 22:31:19  -137.615692  -2.72  -2.62
iter:   3 22:32:36  -134.672957  -3.08  -2.04
iter:   4 22:34:00  -134.653138  -3.91  -3.00
iter:   5 22:35:22  -134.648805c -4.58  -3.18
iter:   6 22:36:40  -134.648985c -4.78  -3.28
iter:   7 22:37:56  -134.647132c -4.87  -3.32
iter:   8 22:39:07  -134.646509c -5.14  -3.53
iter:   9 22:40:23  -134.647878c -5.45  -3.61
iter:  10 22:41:40  -134.645820c -5.67  -3.62
iter:  11 22:42:57  -134.645644c -5.73  -3.80
iter:  12 22:44:13  -134.645595c -6.02  -3.97
iter:  13 22:45:30  -134.645548c -6.23  -4.06c
iter:  14 22:46:46  -134.645384c -6.64  -4.11c
iter:  15 22:48:02  -134.645736c -6.70  -4.24c
iter:  16 22:49:30  -134.645344c -6.87  -4.12c
iter:  17 22:50:51  -134.645435c -6.97  -4.41c
iter:  18 22:52:06  -134.645447c -7.25  -4.49c
iter:  19 22:53:23  -134.645454c -7.55c -4.57c

Converged after 19 iterations.

Dipole moment: (-156.164912, 1.652109, 0.054022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.787575
Potential:      +29.485105
External:        +0.000000
XC:             +71.526749
Entropy (-ST):   -2.647560
Local:           -3.545952
--------------------------
Free energy:   -135.969233
Extrapolated:  -134.645454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45513    1.47450
  0   352     -0.44320    1.42700
  0   353     -0.43066    1.37440
  0   354     -0.40533    1.26069

  1   351     -0.40176    1.24400
  1   352     -0.39027    1.18926
  1   353     -0.37100    1.09495
  1   354     -0.35553    1.01788


Fermi level: -0.35196

No gap

Forces in eV/Ang:
  0 Pd    0.01509   -0.00010   -0.01993
  1 Pd    0.00443   -0.01448   -0.01917
  2 Pd    0.02128    0.02276   -0.00011
  3 Pd    0.00887    0.00515    0.02538
  4 Au    0.04285    0.00116   -0.00988
  5 Pd    0.02837    0.01017    0.01523
  6 Pd    0.01185    0.00358    0.03618
  7 Pd    0.00521   -0.00637    0.03087
  8 Pd   -0.04506    0.04882    0.01003
  9 Pd   -0.03064   -0.00151   -0.01797
 10 Pd    0.00137    0.01103   -0.05743
 11 Pd   -0.00882   -0.02545   -0.06071
 12 Pd    0.00883   -0.01010    0.05529
 13 Au    0.01855   -0.01255    0.03290
 14 Au    0.01860   -0.02350   -0.02913
 15 Pd    0.01239    0.00123   -0.01145
 16 Pd   -0.03668    0.00306   -0.03199
 17 Pd   -0.02408   -0.01932   -0.08399
 18 Pd   -0.04374   -0.03045   -0.03214
 19 Pd   -0.02132    0.04822   -0.00849
 20 Pd   -0.00359    0.02573   -0.05819
 21 Pd    0.01697    0.04851   -0.06218
 22 Pd   -0.01103    0.02081   -0.01531
 23 Pd    0.01129    0.00328    0.00315
 24 Pd   -0.00868   -0.00188   -0.00683
 25 Pd    0.01329   -0.00970   -0.01270
 26 Pd   -0.02343   -0.02026    0.00756
 27 Au   -0.01706   -0.00498   -0.00311
 28 Pd    0.00712   -0.03614    0.06119
 29 Pd   -0.00869   -0.03415    0.01327
 30 Pd    0.01686   -0.01074    0.02871
 31 Pd   -0.00620   -0.01029    0.04814
 32 Pd   -0.05124    0.03750   -0.02499
 33 Pd    0.00051    0.01446   -0.02456
 34 Au   -0.00444    0.00190   -0.02494
 35 Au   -0.01412    0.00308   -0.01039
 36 Pd    0.00724   -0.02140    0.06556
 37 Pd   -0.02005   -0.00010    0.09925
 38 Pd    0.05141   -0.02695    0.02568
 39 Pd    0.02616   -0.03655   -0.00084
 40 Au    0.00034    0.04058   -0.02434
 41 Pd   -0.00789    0.01026   -0.01714
 42 Au    0.01715    0.05247    0.01693
 43 Au   -0.01789   -0.00767    0.00298
 44 Pd    0.01819   -0.01112   -0.00375
 45 Pd    0.02368   -0.02734    0.00452
 46 Pd    0.00085   -0.01152    0.05188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294820    0.006709   10.125936    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.177423    2.135004   10.079048    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556777    4.030543   10.825789    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810467    1.825660   10.845737    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270965    3.642485   11.407452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443898    1.463598   11.548445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965047    3.315236   12.482346    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154241    1.128374   12.480332    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693150    2.943775   13.265790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881107    0.746121   13.255028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361122    2.574743   14.046004    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588992    0.375400   14.049897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071942    2.199531   14.922720    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288294   -0.005130   14.933467    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803057    1.822278   15.711623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614358    4.042521   15.721016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511616    1.455814   16.507740    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310400    3.615671   16.581511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193116    1.106856   17.461553    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982189    3.240737   17.420071    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867618    0.761130   18.167662    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690256    2.929606   18.166028    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.521716    0.448796   18.932093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295628    2.524715   18.893377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904433    4.364128   10.113040    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651273    6.572128   10.106536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187474    8.428868   10.836447    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394629    6.233330   10.699674    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857146    8.083959   11.515014    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.092912    5.884555   11.513026    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525741    7.707695   12.477732    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749314    5.509797   12.492902    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263144    7.337746   13.240727    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466962    5.132760   13.249643    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972616    6.985074   14.057325    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.155474    4.756180   14.071304    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680075    6.576340   14.936089    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880824    4.403052   14.943718    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383622    6.219417   15.740104    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177238    8.412474   15.744799    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.050577    5.790366   16.701355    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907659    8.029555   16.524680    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.780117    5.469089   17.571522    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.584888    7.692383   17.597799    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.561259    5.092314   18.147340    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300407    7.353555   18.193586    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974000    7.145686   18.964941    ( 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 22:55:15  -134.827717  -2.42
iter:   2 22:56:30  -137.638261  -2.71  -2.59
iter:   3 22:57:46  -134.666482  -3.07  -2.03
iter:   4 22:59:02  -134.662327  -4.02  -3.10
iter:   5 23:00:17  -134.659215c -4.52  -3.15
iter:   6 23:01:33  -134.659373c -4.67  -3.26
iter:   7 23:02:48  -134.657361c -4.89  -3.32
iter:   8 23:04:02  -134.657227c -5.10  -3.51
iter:   9 23:05:06  -134.658924c -5.41  -3.59
iter:  10 23:06:04  -134.656385c -5.46  -3.56
iter:  11 23:07:07  -134.656735c -5.66  -3.77
iter:  12 23:08:12  -134.656391c -5.87  -3.87
iter:  13 23:09:17  -134.656357c -6.32  -4.06c
iter:  14 23:10:21  -134.656213c -6.57  -4.06c
iter:  15 23:11:25  -134.656398c -6.64  -4.21c
iter:  16 23:12:18  -134.656005c -6.58  -4.16c
iter:  17 23:13:33  -134.656155c -7.04  -4.39c
iter:  18 23:14:34  -134.656127c -7.29  -4.47c
iter:  19 23:15:32  -134.656134c -7.36  -4.58c
iter:  20 23:16:27  -134.656134c -7.51c -4.63c

Converged after 20 iterations.

Dipole moment: (-155.722810, 1.929529, 0.054871) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.585588
Potential:      +29.305456
External:        +0.000000
XC:             +71.488762
Entropy (-ST):   -2.644673
Local:           -3.542427
--------------------------
Free energy:   -135.978470
Extrapolated:  -134.656134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45914    1.47701
  0   352     -0.44824    1.43382
  0   353     -0.43347    1.37202
  0   354     -0.40973    1.26553

  1   351     -0.40647    1.25035
  1   352     -0.39473    1.19454
  1   353     -0.37353    1.09079
  1   354     -0.35833    1.01507


Fermi level: -0.35532

No gap

Forces in eV/Ang:
  0 Pd   -0.00228    0.00224   -0.00658
  1 Pd   -0.01972    0.00295    0.00853
  2 Pd    0.00722   -0.01560    0.01269
  3 Pd    0.01416   -0.00870    0.03815
  4 Au    0.02402   -0.00714    0.00638
  5 Pd    0.01452    0.00762    0.01699
  6 Pd    0.02238   -0.01598   -0.00222
  7 Pd    0.01900   -0.00425   -0.03096
  8 Pd   -0.00196    0.01073    0.00352
  9 Pd   -0.01402   -0.00134   -0.00955
 10 Pd   -0.02990   -0.02150    0.00447
 11 Pd    0.00740    0.00718   -0.00011
 12 Pd    0.00895   -0.00975    0.00651
 13 Au   -0.01691    0.00229   -0.00890
 14 Au   -0.00705    0.00236   -0.02600
 15 Pd    0.01065    0.00533   -0.03170
 16 Pd   -0.01874    0.01997    0.01298
 17 Pd   -0.03063    0.00070   -0.00514
 18 Pd   -0.00401    0.00332   -0.01846
 19 Pd   -0.04011    0.02690    0.00330
 20 Pd    0.00089   -0.01291   -0.02658
 21 Pd    0.02026    0.02233   -0.03353
 22 Pd   -0.00017    0.00360   -0.02495
 23 Pd    0.02808    0.01355   -0.04016
 24 Pd   -0.00477    0.01077    0.02327
 25 Pd   -0.00768    0.00672    0.01570
 26 Pd    0.01619   -0.00779   -0.00012
 27 Au    0.00744   -0.01358   -0.00385
 28 Pd    0.00918   -0.01546    0.03874
 29 Pd   -0.00543   -0.01523    0.02292
 30 Pd   -0.00349   -0.00790   -0.02927
 31 Pd    0.01163   -0.01883   -0.01286
 32 Pd    0.00363   -0.00115    0.02364
 33 Pd   -0.01203    0.00353    0.04258
 34 Au    0.00402   -0.00257   -0.00333
 35 Au    0.00481   -0.00779    0.00191
 36 Pd    0.01458   -0.00964   -0.01725
 37 Pd   -0.00329   -0.00731    0.02172
 38 Pd   -0.00036   -0.01425   -0.00264
 39 Pd   -0.01084    0.00768   -0.00809
 40 Au   -0.00337    0.02213    0.00703
 41 Pd   -0.02121    0.03688    0.04528
 42 Au   -0.00362    0.03427    0.01658
 43 Au    0.02220    0.00526   -0.00884
 44 Pd    0.00908   -0.00206    0.00011
 45 Pd   -0.01494   -0.01129    0.01097
 46 Pd   -0.00185   -0.02796    0.01001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294730    0.006800   10.123636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.174730    2.135721   10.078727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558137    4.029418   10.826753    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811725    1.825035   10.849164    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.274096    3.641998   11.410382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446164    1.464548   11.551203    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967066    3.313656   12.482632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156235    1.127754   12.477899    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692283    2.945349   13.266547    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879493    0.745731   13.254414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358719    2.572835   14.046037    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589548    0.375579   14.049447    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072975    2.198373   14.924082    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286891   -0.005191   14.933134    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802398    1.822219   15.708958    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615241    4.042897   15.717962    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509156    1.457655   16.508577    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306983    3.615926   16.579171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191939    1.106477   17.458365    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978291    3.244577   17.419770    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867983    0.760093   18.164603    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692130    2.932371   18.162276    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.522116    0.448619   18.930430    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299368    2.526378   18.891258    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903544    4.365324   10.113708    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650962    6.572821   10.106577    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188542    8.427696   10.836253    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394937    6.232032   10.700467    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858185    8.081692   11.520884    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.091936    5.882480   11.516914    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526109    7.706590   12.475514    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750515    5.507936   12.492397    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263034    7.337869   13.243080    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466164    5.133431   13.253540    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972505    6.984397   14.057099    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156068    4.755894   14.071384    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681510    6.575432   14.935442    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879963    4.402476   14.947139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384308    6.217925   15.739905    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176741    8.412760   15.743752    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.050939    5.793857   16.699958    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905164    8.033182   16.528844    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779698    5.473534   17.571180    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586352    7.692725   17.594623    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.561559    5.092566   18.147935    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299179    7.351904   18.194880    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973854    7.141119   18.967096    ( 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 23:18:12  -134.726279  -3.57
iter:   2 23:19:21  -135.799753  -3.25  -2.86
iter:   3 23:20:33  -134.685523  -3.51  -2.20
iter:   4 23:21:45  -134.658398  -4.68  -3.05
iter:   5 23:22:57  -134.658071c -5.52  -3.56
iter:   6 23:24:10  -134.657743c -5.88  -3.79
iter:   7 23:25:22  -134.657759c -5.98  -3.91
iter:   8 23:26:33  -134.657840c -6.20  -4.09c
iter:   9 23:27:38  -134.657851c -6.70  -4.22c
iter:  10 23:28:51  -134.658152c -6.72  -4.26c
iter:  11 23:30:05  -134.657872c -6.93  -4.27c
iter:  12 23:31:19  -134.657970c -7.21  -4.52c
iter:  13 23:32:32  -134.657963c -7.44c -4.59c

Converged after 13 iterations.

Dipole moment: (-155.837933, 1.909427, 0.055978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.069994
Potential:      +28.871271
External:        +0.000000
XC:             +71.410397
Entropy (-ST):   -2.646481
Local:           -3.546396
--------------------------
Free energy:   -135.981203
Extrapolated:  -134.657963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45801    1.47772
  0   352     -0.44788    1.43771
  0   353     -0.43222    1.37229
  0   354     -0.40854    1.26611

  1   351     -0.40478    1.24854
  1   352     -0.39365    1.19566
  1   353     -0.37293    1.09432
  1   354     -0.35722    1.01606


Fermi level: -0.35401

No gap

Forces in eV/Ang:
  0 Pd   -0.00324   -0.00330    0.00071
  1 Pd    0.00830   -0.00380    0.00438
  2 Pd    0.00480   -0.01352    0.01070
  3 Pd    0.00255   -0.00826    0.01617
  4 Au   -0.00226    0.00092    0.00937
  5 Pd    0.00532    0.00068    0.00541
  6 Pd    0.01293   -0.00926   -0.00144
  7 Pd    0.00506   -0.00989   -0.01260
  8 Pd    0.00571   -0.00500   -0.01073
  9 Pd   -0.00078   -0.00793   -0.00928
 10 Pd    0.00382   -0.01580   -0.00287
 11 Pd   -0.00133   -0.00763    0.01206
 12 Pd   -0.01260    0.00388   -0.01583
 13 Au   -0.01725    0.00740   -0.02208
 14 Au   -0.01105    0.00912   -0.00305
 15 Pd   -0.01160    0.00653   -0.00441
 16 Pd   -0.00819    0.00032    0.00616
 17 Pd    0.00218    0.01373   -0.00539
 18 Pd    0.01165    0.00288   -0.00741
 19 Pd   -0.00673    0.00160    0.00550
 20 Pd    0.00036   -0.00094   -0.01401
 21 Pd   -0.00332    0.00963   -0.02231
 22 Pd   -0.00034    0.01452   -0.01458
 23 Pd    0.00956    0.00200   -0.02256
 24 Pd    0.00402    0.00166    0.02004
 25 Pd   -0.00971    0.00209    0.01085
 26 Pd    0.01616   -0.00006   -0.00390
 27 Au    0.00481   -0.00956    0.00052
 28 Pd    0.00388    0.00012    0.01433
 29 Pd    0.00132   -0.00366    0.01140
 30 Pd    0.00321    0.00311   -0.02270
 31 Pd    0.00249   -0.01049   -0.01220
 32 Pd    0.00117   -0.00246    0.00547
 33 Pd    0.00428   -0.00301    0.00771
 34 Au    0.02318    0.00096    0.01588
 35 Au    0.00521   -0.02604    0.00432
 36 Pd   -0.01947    0.01414   -0.01617
 37 Pd   -0.00269    0.00484    0.00164
 38 Pd    0.00126    0.00263    0.00021
 39 Pd   -0.01485    0.00483   -0.00077
 40 Au   -0.01398    0.00625    0.00090
 41 Pd   -0.00547    0.01770    0.00118
 42 Au    0.00647    0.00439    0.00939
 43 Au    0.01409    0.01043   -0.00623
 44 Pd   -0.00265    0.00221    0.00022
 45 Pd   -0.00854    0.00289    0.00551
 46 Pd   -0.00817    0.00086    0.00861

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.743    34.743   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    164.086   164.086   1.4% ||
Hamiltonian:                                21.158     0.111   0.0% |
 Atomic:                                     2.147     1.313   0.0% |
  XC Correction:                             0.834     0.834   0.0% |
 Calculate atomic Hamiltonians:             12.903    12.903   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.924     5.924   0.1% |
LCAO initialization:                       125.648     0.341   0.0% |
 LCAO eigensolver:                           6.502     0.003   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.524     0.524   0.0% |
  Potential matrix:                          5.789     5.789   0.0% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             117.451   117.451   1.0% |
 Set positions (LCAO WFS):                   1.355     0.285   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.764     0.764   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.658     0.658   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11272.446   438.836   3.8% |-|
 Davidson:                                9382.027  1736.676  14.9% |-----|
  Apply H:                                 917.646   901.392   7.7% |--|
   HMM T:                                   16.254    16.254   0.1% |
  Subspace diag:                          1581.863     0.037   0.0% |
   calc_h_matrix:                         1190.794   262.327   2.2% ||
    Apply H:                               928.467   911.625   7.8% |--|
     HMM T:                                 16.843    16.843   0.1% |
   diagonalize:                             28.556    28.556   0.2% |
   rotate_psi:                             362.475   362.475   3.1% ||
  calc. matrices:                         3521.722  1637.164  14.0% |-----|
   Apply H:                               1884.558  1851.653  15.9% |-----|
    HMM T:                                  32.905    32.905   0.3% |
  diagonalize:                             897.725   897.725   7.7% |--|
  rotate_psi:                              726.395   726.395   6.2% |-|
 Density:                                  902.293     0.008   0.0% |
  Atomic density matrices:                   4.779     4.779   0.0% |
  Mix:                                     348.562   348.562   3.0% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          548.812   548.806   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              515.094     2.434   0.0% |
  Atomic:                                   78.748    56.454   0.5% |
   XC Correction:                           22.294    22.294   0.2% |
  Calculate atomic Hamiltonians:           292.846   292.846   2.5% ||
  Communicate:                               0.734     0.734   0.0% |
  Poisson:                                   1.228     1.228   0.0% |
  XC 3D grid:                              139.105   139.105   1.2% |
 Orthonormalize:                            34.196     0.003   0.0% |
  calc_s_matrix:                             5.639     5.639   0.0% |
  inverse-cholesky:                          0.599     0.599   0.0% |
  projections:                              20.170    20.170   0.2% |
  rotate_psi_s:                              7.784     7.784   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      60.407    60.407   0.5% |
-------------------------------------------------------------------
Total:                                             11679.189 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 23:33:00 2023
