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

User:   lacmarco@node499.cluster
Date:   Wed Mar 22 17:08:51 2023
Arch:   x86_64
Pid:    20979
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 ...

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

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

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: 223.54 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    Au                 
                                        Au        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Au       Au                
          Pd                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     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 Au     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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:13:05  -175.476081
iter:   2 17:14:54  -163.409798  -1.26  -1.20
iter:   3 17:16:19  -156.570774  -1.66  -1.27
iter:   4 17:17:43  -177.281169  -0.72  -1.31
iter:   5 17:19:07  -142.439975  -1.10  -1.36
iter:   6 17:20:31  -138.861583  -1.90  -1.74
iter:   7 17:21:56  -138.272042  -2.20  -1.80
iter:   8 17:23:20  -135.620172  -2.18  -1.88
iter:   9 17:24:43  -135.162537  -2.42  -1.99
iter:  10 17:26:11  -134.957417  -2.65  -2.10
iter:  11 17:27:36  -134.900640c -3.10  -2.20
iter:  12 17:29:07  -135.062465c -2.93  -2.25
iter:  13 17:30:54  -134.710940  -3.09  -2.26
iter:  14 17:32:29  -134.622384  -3.55  -2.38
iter:  15 17:33:57  -134.600398c -3.89  -2.46
iter:  16 17:35:49  -134.571372c -3.68  -2.54
iter:  17 17:37:36  -134.570906c -3.85  -2.65
iter:  18 17:39:13  -134.570360c -4.23  -2.73
iter:  19 17:40:40  -134.582585c -3.94  -2.79
iter:  20 17:42:06  -134.579034c -4.30  -2.86
iter:  21 17:43:31  -134.557911c -4.75  -2.91
iter:  22 17:44:57  -134.557775c -5.08  -3.14
iter:  23 17:46:21  -134.555491c -4.93  -3.23
iter:  24 17:47:48  -134.554440c -5.16  -3.44
iter:  25 17:49:14  -134.555066c -5.47  -3.57
iter:  26 17:50:40  -134.554806c -5.83  -3.56
iter:  27 17:52:07  -134.553834c -5.89  -3.60
iter:  28 17:53:39  -134.553730c -6.03  -3.70
iter:  29 17:55:08  -134.553305c -5.95  -3.86
iter:  30 17:56:37  -134.553085c -6.48  -4.01c
iter:  31 17:57:59  -134.553216c -7.04  -4.17c
iter:  32 17:59:22  -134.553076c -6.66  -4.16c
iter:  33 18:00:47  -134.553024c -7.10  -4.21c
iter:  34 18:02:11  -134.553106c -7.42c -4.38c

Converged after 34 iterations.

Dipole moment: (-155.577182, 1.909001, 0.112274) |e|*Ang

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

Kinetic:       -226.691940
Potential:      +27.436390
External:        +0.000000
XC:             +69.372688
Entropy (-ST):   -2.616023
Local:           -3.362232
--------------------------
Free energy:   -135.861117
Extrapolated:  -134.553106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50200    1.50834
  0   350     -0.49037    1.46394
  0   351     -0.46749    1.36958
  0   352     -0.41989    1.14882

  1   349     -0.42658    1.18132
  1   350     -0.42116    1.15502
  1   351     -0.40019    1.05135
  1   352     -0.37849    0.94296


Fermi level: -0.38991

No gap

Forces in eV/Ang:
  0 Au   -0.32457    0.08353   -0.32087
  1 Pd    0.04848    0.13462    0.17783
  2 Pd    0.11047   -0.01983    0.02975
  3 Pd    0.07857   -0.11366    0.00076
  4 Pd   -0.04751    0.12024   -0.19738
  5 Pd   -0.18735    0.04221   -0.30428
  6 Pd   -0.19116    0.12611    0.04963
  7 Au   -0.13883    0.36288    0.29484
  8 Au    0.05364   -0.04710    0.03204
  9 Pd    0.14018   -0.11462    0.26200
 10 Pd    0.04422    0.03238    0.16249
 11 Pd    0.07232   -0.07550   -0.00598
 12 Pd    0.03401    0.09148    0.12545
 13 Pd    0.02679    0.02055   -0.10803
 14 Pd   -0.13871    0.09848    0.03086
 15 Pd    0.12495   -0.01292    0.03657
 16 Pd    0.15010    0.26573    0.04235
 17 Pd    0.10387    0.04191    0.22672
 18 Pd    0.12072    0.14351    0.16878
 19 Pd   -0.03013   -0.20114   -0.02678
 20 Pd   -0.17282    0.20938   -0.06346
 21 Pd    0.10445   -0.11263   -0.08561
 22 Pd   -0.00096    0.30780   -0.14585
 23 Pd   -0.25125   -0.06701   -0.62803
 24 Au   -0.00418   -0.00250   -0.05491
 25 Pd   -0.06046   -0.01185    0.30484
 26 Au    0.61810   -0.07876   -0.47728
 27 Au    0.04732   -0.47412   -0.35866
 28 Pd    0.05606    0.00756   -0.13497
 29 Pd    0.03736   -0.05164   -0.08204
 30 Pd   -0.42140   -0.06393    0.23571
 31 Pd   -0.06850    0.28478    0.07714
 32 Pd    0.13737   -0.21180    0.46170
 33 Pd    0.10109    0.01441    0.21805
 34 Pd   -0.02482   -0.03883   -0.14615
 35 Pd    0.02027    0.00033    0.15023
 36 Pd    0.10729   -0.07753   -0.50675
 37 Pd   -0.19435   -0.00437   -0.08675
 38 Pd    0.14820   -0.07648   -0.06112
 39 Pd   -0.18606    0.05577   -0.05964
 40 Pd   -0.39094   -0.30749    0.02703
 41 Au   -0.14602    0.29113   -0.25066
 42 Au    0.02660   -0.53695    0.60138
 43 Au    0.47721    0.09381    0.64824
 44 Pd    0.23068   -0.15198   -0.18935
 45 Pd    0.00820   -0.06279   -0.22425
 46 Au   -0.24449    0.08162    0.19576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.248429    0.008353    9.967913    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080920    2.212107   10.017783    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599154    4.028867   10.822362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800777    1.820838   10.819463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276135    3.676433   11.619035    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466964    1.469985   11.608345    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954549    3.310578   12.463122    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164595    1.135610   12.487644    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695877    2.926817   13.280750    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909346    0.721420   13.303747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387714    2.568324   14.113182    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595339    0.358890   14.096335    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079473    2.207793   14.928865    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283565    0.002055   14.905517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779049    1.842052   15.738792    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600602    4.029557   15.739363    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500710    1.492336   16.559327    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291273    3.668599   16.577765    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190551    1.113674   17.391357    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970653    3.277854   17.371801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878046    0.753820   18.187520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700959    2.920264   18.185305    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588011    0.397221   18.998668    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358168    2.558385   18.950450    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870841    4.397040    9.994509    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660399    6.594750   10.030484    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.240289    8.420264   10.771658    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.388025    6.182082   10.783520    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876864    8.062454   11.625276    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079808    5.857889   11.630569    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521897    7.688865   12.481731    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762002    5.525091   12.465874    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294623    7.307636   13.323717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495809    5.131612   13.299351    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971183    6.958493   14.082318    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180506    4.763764   14.111956    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677173    6.588182   14.865645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851823    4.396853   14.907645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398112    6.221846   15.729594    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159873    8.433716   15.729742    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.036978    5.832305   16.557796    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.856656    8.090811   16.530027    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771511    5.442917   17.434617    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.611759    7.704639   17.439303    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508768    5.114974   18.174931    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281706    7.322538   18.171441    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.949216    6.970538   19.032829    ( 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 18:04:17  -142.245279  -1.43
iter:   2 18:05:50  -171.578915  -1.26  -1.81
iter:   3 18:07:15  -137.862299  -1.80  -1.49
iter:   4 18:08:40  -135.412352  -2.30  -2.07
iter:   5 18:10:02  -135.174516  -3.08  -2.37
iter:   6 18:11:25  -135.243433c -2.99  -2.46
iter:   7 18:12:48  -134.949417c -3.68  -2.38
iter:   8 18:14:11  -134.904913c -3.34  -2.68
iter:   9 18:15:38  -134.888734c -3.90  -2.84
iter:  10 18:17:17  -134.883806c -4.44  -2.97
iter:  11 18:18:40  -134.881309c -4.70  -3.06
iter:  12 18:20:19  -134.893544c -4.72  -3.12
iter:  13 18:21:55  -134.881548c -4.63  -3.02
iter:  14 18:23:40  -134.879070c -4.98  -3.25
iter:  15 18:25:22  -134.879135c -5.40  -3.44
iter:  16 18:27:09  -134.878911c -5.42  -3.56
iter:  17 18:28:35  -134.878426c -5.51  -3.71
iter:  18 18:30:00  -134.879452c -5.74  -3.73
iter:  19 18:31:24  -134.878496c -5.98  -3.62
iter:  20 18:32:57  -134.877937c -6.31  -3.86
iter:  21 18:34:20  -134.877839c -6.25  -3.96
iter:  22 18:35:45  -134.877759c -6.51  -4.09c
iter:  23 18:37:10  -134.877673c -6.93  -4.18c
iter:  24 18:38:34  -134.877794c -6.82  -4.22c
iter:  25 18:39:57  -134.877768c -7.01  -4.12c
iter:  26 18:41:21  -134.877621c -7.27  -4.26c
iter:  27 18:42:45  -134.877698c -7.27  -4.39c
iter:  28 18:44:14  -134.877726c -7.53c -4.46c

Converged after 28 iterations.

Dipole moment: (-159.465397, 2.574932, 0.112512) |e|*Ang

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

Kinetic:       -240.331275
Potential:      +39.400087
External:        +0.000000
XC:             +70.671525
Entropy (-ST):   -2.613586
Local:           -3.311270
--------------------------
Free energy:   -136.184520
Extrapolated:  -134.877726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50677    1.49049
  0   350     -0.50060    1.46674
  0   351     -0.47560    1.36348
  0   352     -0.42896    1.14662

  1   349     -0.43554    1.17862
  1   350     -0.43169    1.15995
  1   351     -0.40731    1.03940
  1   352     -0.39199    0.96286


Fermi level: -0.39942

No gap

Forces in eV/Ang:
  0 Au   -0.00469   -0.02577    0.10654
  1 Pd    0.02439   -0.01105    0.19411
  2 Pd   -0.04081   -0.02919    0.06829
  3 Pd    0.01579    0.02126    0.04853
  4 Pd   -0.05226    0.03799   -0.07678
  5 Pd   -0.04887    0.01565   -0.18233
  6 Pd    0.00527    0.07572    0.02563
  7 Au    0.01190   -0.14733   -0.13287
  8 Au   -0.01041    0.04746   -0.00096
  9 Pd   -0.02144   -0.05610    0.02412
 10 Pd   -0.01317    0.06915    0.07059
 11 Pd    0.06107    0.07071    0.00660
 12 Pd   -0.01114    0.05748    0.10139
 13 Pd   -0.04668   -0.03116    0.10640
 14 Pd   -0.02390    0.12545   -0.02453
 15 Pd   -0.01382    0.05185   -0.00758
 16 Pd    0.10320   -0.03755   -0.13396
 17 Pd    0.12519    0.01891    0.09906
 18 Pd    0.07453    0.06752    0.09676
 19 Pd   -0.02137   -0.08861    0.02503
 20 Pd   -0.08907    0.05350   -0.02162
 21 Pd    0.00329   -0.11981   -0.04708
 22 Pd   -0.09104    0.11991   -0.16772
 23 Pd   -0.12085   -0.03356   -0.31373
 24 Au    0.06326   -0.02522    0.03424
 25 Pd   -0.01993   -0.02409    0.20029
 26 Au   -0.04488   -0.06991   -0.13478
 27 Au    0.06387    0.10751   -0.11962
 28 Pd    0.02212    0.04408   -0.10521
 29 Pd   -0.03457    0.00125   -0.06765
 30 Pd    0.09679    0.07429   -0.10733
 31 Pd   -0.07233   -0.05563   -0.02788
 32 Pd   -0.00531    0.00020   -0.12635
 33 Pd    0.08318   -0.02380    0.00261
 34 Pd   -0.00817   -0.04742    0.00468
 35 Pd   -0.01267   -0.07994    0.02366
 36 Pd    0.00101   -0.06422    0.23429
 37 Pd   -0.00956    0.08033    0.04172
 38 Pd   -0.07578   -0.01474    0.02521
 39 Pd   -0.08058    0.02991    0.03267
 40 Pd    0.02667   -0.07856    0.11984
 41 Au    0.12751   -0.21399    0.03540
 42 Au   -0.06880    0.07632    0.20108
 43 Au   -0.06068   -0.02093    0.20486
 44 Pd    0.17347   -0.05445   -0.12456
 45 Pd    0.13232   -0.03603   -0.10778
 46 Au   -0.11186    0.15191   -0.09353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.241353    0.007205    9.973156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084585    2.213612   10.042742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596894    4.025253   10.830479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804104    1.820882   10.824820    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269422    3.683044   11.606595    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457800    1.472561   11.582127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951267    3.321461   12.466947    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163100    1.126727   12.478978    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695816    2.931088   13.281292    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909819    0.712928   13.311697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387159    2.576590   14.124236    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603522    0.365147   14.096941    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078934    2.215968   14.942560    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278968   -0.000960   14.915045    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773615    1.857851   15.736716    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601606    4.035003   15.739268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515102    1.493573   16.545439    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307152    3.671528   16.593249    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201194    1.124006   17.405418    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967691    3.264036   17.374015    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864749    0.763940   18.183858    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703432    2.904800   18.178393    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577970    0.416640   18.977259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339788    2.553338   18.903226    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877720    4.394214    9.997169    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656984    6.591860   10.058689    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.247841    8.410977   10.747178    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396011    6.184334   10.763105    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880431    8.067459   11.610968    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076757    5.856983   11.621465    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524035    7.695750   12.474680    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752656    5.524723   12.464365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296815    7.303378   13.319140    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507008    5.129283   13.304046    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969782    6.952488   14.079879    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179520    4.754973   14.117596    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679452    6.579546   14.881192    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846843    4.405606   14.910483    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392767    6.218678   15.731134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147245    8.438136   15.732133    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.032013    5.817444   16.571533    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.867739    8.073141   16.528859    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.764476    5.440466   17.468903    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.614724    7.704231   17.474952    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.532524    5.105910   18.157394    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296436    7.317303   18.155046    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.931963    6.988908   19.026490    ( 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 18:46:15  -136.958172  -2.07
iter:   2 18:47:41  -150.756181  -1.73  -2.10
iter:   3 18:49:04  -136.170268  -2.22  -1.70
iter:   4 18:50:42  -135.051510  -2.83  -2.29
iter:   5 18:52:28  -134.993916  -3.49  -2.81
iter:   6 18:54:14  -134.985670c -4.06  -2.90
iter:   7 18:55:39  -134.977227c -4.47  -3.04
iter:   8 18:57:03  -134.969706c -4.45  -3.07
iter:   9 18:58:31  -134.968787c -4.67  -3.29
iter:  10 18:59:55  -134.968209c -5.22  -3.42
iter:  11 19:01:19  -134.968697c -5.30  -3.49
iter:  12 19:02:44  -134.967849c -5.28  -3.56
iter:  13 19:04:13  -134.967831c -5.74  -3.72
iter:  14 19:05:55  -134.968125c -6.08  -3.85
iter:  15 19:07:34  -134.967542c -6.03  -3.79
iter:  16 19:08:57  -134.967372c -6.06  -4.06c
iter:  17 19:10:21  -134.967418c -6.46  -4.15c
iter:  18 19:12:00  -134.967251c -6.87  -4.17c
iter:  19 19:13:53  -134.967235c -6.96  -4.28c
iter:  20 19:15:32  -134.967293c -7.01  -4.34c
iter:  21 19:16:56  -134.967192c -7.21  -4.39c
iter:  22 19:18:29  -134.967200c -7.45c -4.50c

Converged after 22 iterations.

Dipole moment: (-159.870587, 2.651336, 0.110558) |e|*Ang

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

Kinetic:       -239.398648
Potential:      +38.466431
External:        +0.000000
XC:             +70.609143
Entropy (-ST):   -2.601489
Local:           -3.343381
--------------------------
Free energy:   -136.267944
Extrapolated:  -134.967200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51280    1.48899
  0   350     -0.50449    1.45672
  0   351     -0.48171    1.36209
  0   352     -0.43501    1.14475

  1   349     -0.44515    1.19396
  1   350     -0.43736    1.15621
  1   351     -0.40985    1.01994
  1   352     -0.40043    0.97287


Fermi level: -0.40586

No gap

Forces in eV/Ang:
  0 Au    0.03505   -0.02193    0.04958
  1 Pd    0.02515   -0.02934    0.10309
  2 Pd   -0.01211    0.02285    0.03455
  3 Pd   -0.04084    0.00590    0.04500
  4 Pd   -0.02795   -0.02752   -0.00881
  5 Pd    0.01574    0.03046   -0.06675
  6 Pd   -0.00091   -0.01882    0.06652
  7 Au    0.00812   -0.06042    0.02458
  8 Au   -0.01364    0.02124    0.01247
  9 Pd   -0.04816   -0.01252   -0.04201
 10 Pd    0.04566    0.00058   -0.06684
 11 Pd    0.01087    0.02682   -0.01534
 12 Pd   -0.04434   -0.02705   -0.05392
 13 Pd   -0.00795   -0.03145    0.05826
 14 Pd    0.05017   -0.03103   -0.02527
 15 Pd   -0.05459    0.02764    0.02470
 16 Pd    0.00058   -0.12228   -0.18732
 17 Pd    0.08513    0.02289   -0.02202
 18 Pd   -0.01009   -0.05312    0.07080
 19 Pd    0.04250    0.04115    0.07649
 20 Pd   -0.00264   -0.01027   -0.02832
 21 Pd   -0.07458    0.01451   -0.06469
 22 Pd   -0.10102    0.01386   -0.09292
 23 Pd   -0.02845   -0.02172   -0.05669
 24 Au    0.03411   -0.02986    0.00737
 25 Pd    0.00775   -0.03308    0.06168
 26 Au   -0.05895   -0.02227   -0.06709
 27 Au    0.01656    0.09139   -0.06767
 28 Pd   -0.02360    0.03682   -0.02610
 29 Pd   -0.02670    0.01301   -0.04940
 30 Pd    0.09002    0.00513    0.02355
 31 Pd   -0.00056   -0.02683    0.06219
 32 Pd   -0.02393    0.02275   -0.13627
 33 Pd    0.00530    0.04018   -0.07824
 34 Pd   -0.00660   -0.00051    0.03359
 35 Pd   -0.01477   -0.01488   -0.00943
 36 Pd   -0.00335   -0.00858    0.15448
 37 Pd    0.03664    0.07242    0.08799
 38 Pd   -0.03667    0.03160   -0.01178
 39 Pd    0.04227   -0.00846   -0.00072
 40 Pd    0.09532   -0.00266    0.04921
 41 Au    0.02862   -0.08056   -0.02227
 42 Au   -0.00584    0.02378    0.13362
 43 Au   -0.03806   -0.01614    0.12087
 44 Pd    0.05290    0.01311   -0.04054
 45 Pd    0.02676   -0.00195   -0.03732
 46 Au   -0.04528    0.13401   -0.03949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.240628    0.004558    9.978607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089923    2.211311   10.067669    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595583    4.027146   10.838435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800151    1.820539   10.833066    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262690    3.682529   11.599145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455066    1.478240   11.560677    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948028    3.323665   12.478306    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162304    1.118966   12.482802    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694401    2.935048   13.283607    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904529    0.707121   13.311042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394020    2.579732   14.119968    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608542    0.370261   14.094869    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072734    2.215730   14.940627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276598   -0.006260   14.925414    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777580    1.859616   15.732724    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595403    4.040633   15.743180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521506    1.479198   16.514360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325726    3.676229   16.597571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204519    1.121275   17.422021    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972519    3.263287   17.385469    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.858168    0.768008   18.177905    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694615    2.900616   18.165900    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560120    0.428281   18.955302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326989    2.547841   18.872888    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884845    4.388960    9.998520    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656335    6.586022   10.080068    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.248398    8.403885   10.724411    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401521    6.193196   10.742851    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878800    8.074483   11.601079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072309    5.858011   11.610492    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533222    7.698070   12.478259    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748779    5.523763   12.473642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295548    7.303007   13.302923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512523    5.134456   13.296639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968107    6.950031   14.082362    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177286    4.749947   14.119686    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680857    6.574652   14.903154    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848419    4.418860   14.923161    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387306    6.221374   15.729295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147207    8.438961   15.732181    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.039954    5.808915   16.583415    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873949    8.058832   16.522606    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.761608    5.437383   17.505785    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.615286    7.702771   17.510944    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.550390    5.103206   18.143788    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305211    7.314637   18.141908    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.917183    7.015100   19.020802    ( 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 19:20:56  -135.471603  -2.25
iter:   2 19:22:19  -139.790008  -2.34  -2.41
iter:   3 19:23:41  -135.214265  -2.75  -1.95
iter:   4 19:25:03  -135.031439  -3.49  -2.63
iter:   5 19:26:26  -135.024919c -4.07  -3.06
iter:   6 19:27:48  -135.019247c -4.38  -3.10
iter:   7 19:29:12  -135.017513c -4.58  -3.22
iter:   8 19:30:39  -135.020068c -4.98  -3.37
iter:   9 19:32:28  -135.017827c -5.10  -3.33
iter:  10 19:34:19  -135.016853c -5.29  -3.46
iter:  11 19:35:59  -135.016121c -5.45  -3.65
iter:  12 19:37:22  -135.016089c -5.77  -3.78
iter:  13 19:38:45  -135.015954c -6.08  -3.83
iter:  14 19:40:07  -135.015779c -6.07  -3.94
iter:  15 19:41:30  -135.015909c -6.23  -4.03c
iter:  16 19:42:53  -135.015640c -6.37  -3.88
iter:  17 19:44:15  -135.015515c -6.78  -4.26c
iter:  18 19:45:37  -135.015555c -7.07  -4.38c
iter:  19 19:47:00  -135.015572c -7.06  -4.40c
iter:  20 19:48:27  -135.015581c -7.16  -4.53c
iter:  21 19:50:10  -135.015593c -7.55c -4.61c

Converged after 21 iterations.

Dipole moment: (-159.340356, 2.822332, 0.107356) |e|*Ang

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

Kinetic:       -238.550714
Potential:      +37.648366
External:        +0.000000
XC:             +70.498956
Entropy (-ST):   -2.588330
Local:           -3.318035
--------------------------
Free energy:   -136.309758
Extrapolated:  -135.015593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51943    1.48884
  0   350     -0.50714    1.44071
  0   351     -0.48707    1.35636
  0   352     -0.44242    1.14838

  1   349     -0.45358    1.20246
  1   350     -0.44393    1.15575
  1   351     -0.41394    1.00710
  1   352     -0.40717    0.97325


Fermi level: -0.41252

No gap

Forces in eV/Ang:
  0 Au    0.02937   -0.00136    0.00842
  1 Pd    0.01044   -0.01662    0.02382
  2 Pd    0.00001    0.03657    0.00341
  3 Pd   -0.03257    0.00359    0.03060
  4 Pd    0.00175   -0.00859    0.00398
  5 Pd    0.02294    0.00725    0.00048
  6 Pd    0.00708    0.00281    0.05753
  7 Au   -0.01046   -0.02576    0.03054
  8 Au    0.00883    0.00102    0.02536
  9 Pd   -0.01731   -0.00069   -0.04379
 10 Pd   -0.00596    0.01824   -0.08571
 11 Pd   -0.01727   -0.02639   -0.09276
 12 Pd    0.02401   -0.03640    0.01816
 13 Pd    0.03843   -0.05361    0.02748
 14 Pd    0.00099   -0.06058   -0.03822
 15 Pd    0.00590   -0.01456   -0.00267
 16 Pd   -0.02215   -0.03441   -0.06898
 17 Pd    0.00873   -0.02855   -0.07289
 18 Pd   -0.02876   -0.04871    0.00176
 19 Pd    0.01990    0.02436    0.03205
 20 Pd    0.01152   -0.00051   -0.03912
 21 Pd   -0.02925    0.03363   -0.05511
 22 Pd   -0.06888   -0.00765   -0.04531
 23 Pd   -0.02021   -0.02332   -0.00076
 24 Au    0.00199   -0.02274    0.02983
 25 Pd    0.00771   -0.01911   -0.00154
 26 Au   -0.02620    0.01231   -0.03325
 27 Au   -0.00523    0.00186   -0.03911
 28 Pd   -0.00717    0.00308    0.03335
 29 Pd    0.01706   -0.01681   -0.02018
 30 Pd   -0.00331   -0.01834    0.06774
 31 Pd   -0.00206    0.01785    0.07615
 32 Pd    0.00350    0.00726   -0.05670
 33 Pd   -0.02989    0.03624   -0.04324
 34 Pd   -0.02006    0.01651   -0.01148
 35 Pd    0.00139    0.05521   -0.02277
 36 Pd    0.01365    0.02788    0.05581
 37 Pd    0.01753   -0.00727    0.08244
 38 Pd    0.02986    0.03473   -0.04619
 39 Pd    0.04584   -0.02302   -0.04477
 40 Pd    0.06384    0.04196    0.00441
 41 Au   -0.00806   -0.02081   -0.02711
 42 Au    0.02564    0.05696    0.09988
 43 Au   -0.03137   -0.01686    0.05432
 44 Pd   -0.00054    0.01848    0.01618
 45 Pd   -0.03655    0.00283   -0.00034
 46 Au    0.00935    0.06852    0.03074

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.242922    0.003363    9.982292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094003    2.208568   10.084545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594838    4.032422   10.843198    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794806    1.820827   10.841355    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259347    3.682557   11.594571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455502    1.481736   11.548122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947126    3.327127   12.491345    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160031    1.111289   12.487194    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695296    2.937290   13.288257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900506    0.703283   13.306266    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395329    2.585144   14.108316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609357    0.369195   14.080604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074184    2.212018   14.945562    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280614   -0.016489   14.934638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777772    1.854520   15.725396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594596    4.041397   15.744092    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523386    1.469978   16.491277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336392    3.674188   16.591587    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203629    1.115423   17.430728    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976411    3.263637   17.394362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.854850    0.771539   18.169370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688029    2.900990   18.152186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542098    0.435212   18.936972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315840    2.541509   18.852655    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888839    4.383314   10.003832    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656507    6.580697   10.092840    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246970    8.401432   10.706581    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404203    6.196245   10.725932    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877988    8.078246   11.599747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072808    5.855621   11.602003    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535655    7.697417   12.488315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745257    5.526359   12.487720    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296253    7.302850   13.288887    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512272    5.141056   13.289030    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964287    6.950419   14.080815    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176588    4.754701   14.118315    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683918    6.575350   14.921074    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850293    4.423867   14.939949    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389042    6.226662   15.722104    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151219    8.436781   15.725989    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050518    5.808980   16.590731    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876825    8.047902   16.516017    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.763084    5.443644   17.540186    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.612009    7.699836   17.538654    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.561181    5.103057   18.137993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305636    7.313060   18.134012    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.909984    7.037561   19.022454    ( 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 19:52:17  -135.321867  -2.44
iter:   2 19:53:39  -138.299844  -2.57  -2.53
iter:   3 19:55:03  -135.095368  -2.96  -2.02
iter:   4 19:56:25  -135.047140  -3.77  -2.88
iter:   5 19:57:48  -135.043245c -4.45  -3.17
iter:   6 19:59:12  -135.040893c -4.54  -3.22
iter:   7 20:00:35  -135.039189c -4.83  -3.31
iter:   8 20:02:10  -135.038879c -5.04  -3.45
iter:   9 20:03:52  -135.039866c -5.33  -3.58
iter:  10 20:05:38  -135.038387c -5.44  -3.51
iter:  11 20:07:08  -135.038118c -5.67  -3.77
iter:  12 20:08:36  -135.037922c -6.04  -3.91
iter:  13 20:10:09  -135.037894c -6.09  -3.97
iter:  14 20:11:33  -135.037733c -6.43  -4.12c
iter:  15 20:12:59  -135.037705c -6.45  -4.22c
iter:  16 20:14:36  -135.037706c -6.75  -4.17c
iter:  17 20:16:03  -135.037663c -6.96  -4.33c
iter:  18 20:17:40  -135.037640c -7.18  -4.48c
iter:  19 20:19:27  -135.037688c -7.35  -4.59c
iter:  20 20:20:51  -135.037695c -7.48c -4.65c

Converged after 20 iterations.

Dipole moment: (-158.774287, 3.158302, 0.102334) |e|*Ang

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

Kinetic:       -237.975310
Potential:      +37.129150
External:        +0.000000
XC:             +70.409441
Entropy (-ST):   -2.580117
Local:           -3.310919
--------------------------
Free energy:   -136.327754
Extrapolated:  -135.037695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52386    1.48477
  0   350     -0.50972    1.42886
  0   351     -0.49109    1.34991
  0   352     -0.44894    1.15335

  1   349     -0.45859    1.20008
  1   350     -0.44924    1.15485
  1   351     -0.41824    1.00109
  1   352     -0.41177    0.96872


Fermi level: -0.41802

No gap

Forces in eV/Ang:
  0 Au    0.00533   -0.00118   -0.00324
  1 Pd   -0.00828    0.00282   -0.01471
  2 Pd   -0.00008    0.01467   -0.00153
  3 Pd   -0.00009   -0.00028    0.02280
  4 Pd    0.02701    0.00251    0.01406
  5 Pd    0.01603   -0.00362    0.02485
  6 Pd   -0.00178   -0.00610    0.05074
  7 Au   -0.00538    0.02142    0.04380
  8 Au   -0.00046    0.00007    0.00529
  9 Pd   -0.01015    0.01663   -0.04237
 10 Pd    0.00772   -0.00459   -0.05285
 11 Pd   -0.02030   -0.03654   -0.04615
 12 Pd    0.01356   -0.02665    0.01011
 13 Pd    0.02921   -0.00641   -0.00462
 14 Pd    0.00108   -0.06701   -0.02888
 15 Pd    0.03015    0.00094    0.00129
 16 Pd   -0.03363   -0.00109   -0.01050
 17 Pd   -0.03752   -0.02057   -0.07584
 18 Pd   -0.03196   -0.03482   -0.03795
 19 Pd   -0.00418    0.02983    0.01075
 20 Pd   -0.00416    0.00221   -0.03966
 21 Pd    0.00403    0.04669   -0.03782
 22 Pd   -0.02110   -0.00586    0.00189
 23 Pd   -0.01254   -0.01485    0.02570
 24 Au   -0.01089   -0.00559    0.04074
 25 Pd   -0.00085    0.00640   -0.01273
 26 Au    0.01429    0.00084    0.00226
 27 Au   -0.00081   -0.03464   -0.00624
 28 Pd   -0.01342   -0.02187    0.02567
 29 Pd    0.01885   -0.00405   -0.00757
 30 Pd   -0.02705   -0.03051    0.02455
 31 Pd    0.00089    0.01954    0.06022
 32 Pd    0.01369   -0.00068   -0.03152
 33 Pd   -0.03352    0.02808   -0.00414
 34 Pd   -0.00580    0.00693   -0.01859
 35 Pd    0.01988    0.04453   -0.01117
 36 Pd    0.00922    0.01216    0.00641
 37 Pd    0.01696   -0.02362    0.06509
 38 Pd    0.04963   -0.00888   -0.01522
 39 Pd    0.03565   -0.02984   -0.03904
 40 Pd    0.01152    0.03567   -0.00906
 41 Au   -0.01487    0.03707   -0.03941
 42 Au    0.03418    0.03445    0.04965
 43 Au   -0.01454    0.00270    0.00123
 44 Pd   -0.01702    0.00302    0.02007
 45 Pd   -0.04348    0.00609    0.01467
 46 Au    0.01684    0.01401    0.07059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.244630    0.002277    9.984791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094584    2.207732   10.090934    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593958    4.035873   10.845613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793036    1.821199   10.848086    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261247    3.683110   11.594166    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457433    1.482766   11.544951    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946651    3.328006   12.503348    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158862    1.109613   12.493262    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695189    2.938790   13.290448    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897106    0.703688   13.298744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397170    2.586913   14.097681    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607625    0.364916   14.069946    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075856    2.207625   14.949084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285200   -0.021033   14.938616    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778242    1.844824   15.718618    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597862    4.042747   15.744728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520488    1.465350   16.479379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336673    3.671209   16.580164    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199693    1.109097   17.429869    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977120    3.267292   17.399605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.852114    0.773446   18.160706    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685941    2.906345   18.141575    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.531677    0.438082   18.928819    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.308992    2.536920   18.845822    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889629    4.380259   10.011651    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656256    6.579417   10.097975    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.247412    8.399679   10.699309    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405872    6.194576   10.717910    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875864    8.077189   11.601336    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074873    5.854541   11.597076    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534746    7.693905   12.493531    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743442    5.528865   12.500619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298070    7.302952   13.277277    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508584    5.147069   13.285456    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962206    6.950885   14.078171    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178892    4.761158   14.116558    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686075    6.576327   14.931804    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853517    4.423801   14.955489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395201    6.227041   15.718110    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156845    8.432214   15.719104    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056529    5.812986   16.593631    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877490    8.046433   16.508723    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.767407    5.451507   17.561154    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.607844    7.698951   17.550754    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.564687    5.102869   18.137106    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301599    7.312988   18.132020    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.908348    7.049405   19.031321    ( 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 20:22:53  -135.228795  -2.73
iter:   2 20:24:17  -136.609783  -2.87  -2.64
iter:   3 20:25:41  -135.114266  -3.18  -2.15
iter:   4 20:27:12  -135.056921  -4.27  -2.81
iter:   5 20:28:38  -135.052231c -4.79  -3.20
iter:   6 20:30:05  -135.049330c -4.94  -3.28
iter:   7 20:31:33  -135.048592c -5.14  -3.45
iter:   8 20:33:04  -135.048655c -5.28  -3.59
iter:   9 20:34:49  -135.048746c -5.67  -3.75
iter:  10 20:36:44  -135.048934c -5.66  -3.76
iter:  11 20:38:08  -135.048332c -5.96  -3.70
iter:  12 20:39:31  -135.048005c -6.13  -3.97
iter:  13 20:40:55  -135.047921c -6.52  -4.12c
iter:  14 20:42:18  -135.047881c -6.66  -4.24c
iter:  15 20:43:42  -135.047817c -6.84  -4.38c
iter:  16 20:45:18  -135.047856c -6.89  -4.45c
iter:  17 20:46:49  -135.047866c -7.17  -4.30c
iter:  18 20:48:14  -135.047835c -7.56c -4.56c

Converged after 18 iterations.

Dipole moment: (-158.637741, 3.387665, 0.100082) |e|*Ang

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

Kinetic:       -237.520811
Potential:      +36.729635
External:        +0.000000
XC:             +70.337098
Entropy (-ST):   -2.577137
Local:           -3.305189
--------------------------
Free energy:   -136.336404
Extrapolated:  -135.047835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52570    1.48384
  0   350     -0.51082    1.42485
  0   351     -0.49227    1.34597
  0   352     -0.45129    1.15467

  1   349     -0.46019    1.19780
  1   350     -0.45125    1.15451
  1   351     -0.41959    0.99742
  1   352     -0.41378    0.96840


Fermi level: -0.42010

No gap

Forces in eV/Ang:
  0 Au    0.00159   -0.00464    0.00654
  1 Pd   -0.00971    0.00395   -0.00951
  2 Pd    0.00619   -0.00103    0.00429
  3 Pd    0.01088   -0.00714    0.00354
  4 Pd    0.02393    0.01390    0.01507
  5 Pd    0.00460   -0.00774    0.02806
  6 Pd   -0.00306   -0.00095    0.02225
  7 Au    0.00097    0.02013    0.00095
  8 Au    0.00549    0.00090    0.00893
  9 Pd   -0.00054    0.01135   -0.02437
 10 Pd   -0.00734   -0.00284   -0.00878
 11 Pd   -0.00367   -0.01573   -0.01266
 12 Pd    0.01082   -0.00115    0.01160
 13 Pd    0.00260    0.00150   -0.02189
 14 Pd   -0.00337   -0.01447   -0.01514
 15 Pd    0.01986    0.00196   -0.01143
 16 Pd   -0.01717    0.01890    0.01238
 17 Pd   -0.03850   -0.01584   -0.03518
 18 Pd   -0.02097    0.00084   -0.04862
 19 Pd   -0.01883    0.02036   -0.01174
 20 Pd   -0.00973   -0.00105   -0.03373
 21 Pd    0.01213    0.01803   -0.02357
 22 Pd   -0.00165    0.00657    0.01117
 23 Pd    0.00046   -0.00369    0.00796
 24 Au   -0.01030    0.00461    0.04464
 25 Pd   -0.00775    0.01084   -0.00664
 26 Au    0.01766    0.00379    0.00675
 27 Au    0.00082   -0.03634    0.00408
 28 Pd   -0.00608   -0.02419    0.00089
 29 Pd    0.01130   -0.00160   -0.00281
 30 Pd   -0.01595   -0.01433   -0.00845
 31 Pd   -0.00017    0.00152    0.02154
 32 Pd    0.00473   -0.00365   -0.00800
 33 Pd   -0.00450    0.00136    0.01572
 34 Pd    0.00458   -0.00473   -0.01334
 35 Pd    0.02301    0.01090   -0.00473
 36 Pd    0.01231    0.00168   -0.01156
 37 Pd    0.01471   -0.02275    0.03648
 38 Pd    0.02883   -0.01020    0.00292
 39 Pd    0.00210   -0.02692   -0.02661
 40 Pd   -0.00877    0.01768    0.01015
 41 Au   -0.01673    0.02469    0.00671
 42 Au    0.00150    0.02537    0.01204
 43 Au    0.00196    0.01077   -0.02966
 44 Pd   -0.00611   -0.00422    0.01108
 45 Pd   -0.01075    0.00397    0.01205
 46 Au    0.00113   -0.00437    0.03873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.246046    0.001178    9.987022    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093513    2.207643   10.091491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594406    4.036852   10.846891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793629    1.820513   10.850432    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264857    3.684839   11.596364    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458936    1.482046   11.548173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946461    3.327915   12.509590    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158897    1.110937   12.494437    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695882    2.939420   13.292377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895791    0.705379   13.292958    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396559    2.587083   14.093125    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606621    0.361917   14.065134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077691    2.206080   14.951298    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286719   -0.022433   14.937119    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778234    1.840202   15.714637    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600921    4.043325   15.743277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517232    1.465846   16.477133    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331801    3.668197   16.572035    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195604    1.107166   17.423122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975023    3.271413   17.399685    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.850459    0.773407   18.153879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686496    2.910306   18.135477    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.528220    0.439262   18.927962    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307602    2.535243   18.845844    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888584    4.379932   10.019828    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655294    6.580342   10.098106    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.248582    8.399923   10.698712    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406335    6.190333   10.716594    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874388    8.073834   11.602057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076821    5.854063   11.595356    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533349    7.691233   12.493705    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743051    5.529193   12.507008    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298832    7.302910   13.272027    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506921    5.148907   13.285914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962235    6.950479   14.076020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182458    4.764334   14.115120    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688189    6.577026   14.934408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856764    4.420937   14.964936    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400282    6.226253   15.717339    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159019    8.427273   15.713725    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058053    5.816957   16.595950    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875667    8.048420   16.508248    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768578    5.458039   17.567878    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.606133    7.699896   17.549382    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.564617    5.102623   18.138584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299198    7.313589   18.133332    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.908296    7.052393   19.038222    ( 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 20:50:26  -135.136114  -3.22
iter:   2 20:51:50  -135.784309  -3.22  -2.79
iter:   3 20:53:25  -135.091678  -3.51  -2.31
iter:   4 20:55:10  -135.053980  -4.58  -2.92
iter:   5 20:56:40  -135.052308c -5.33  -3.44
iter:   6 20:58:02  -135.051578c -5.50  -3.54
iter:   7 20:59:34  -135.051420c -5.72  -3.71
iter:   8 21:01:20  -135.051586c -5.82  -3.88
iter:   9 21:02:49  -135.051665c -6.16  -4.05c
iter:  10 21:04:25  -135.051528c -6.20  -3.97
iter:  11 21:05:53  -135.051517c -6.54  -4.01c
iter:  12 21:07:19  -135.051303c -6.58  -4.17c
iter:  13 21:08:45  -135.051262c -6.97  -4.38c
iter:  14 21:10:11  -135.051269c -7.25  -4.51c
iter:  15 21:11:39  -135.051252c -7.50c -4.65c

Converged after 15 iterations.

Dipole moment: (-158.767656, 3.545049, 0.098683) |e|*Ang

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

Kinetic:       -237.054182
Potential:      +36.344271
External:        +0.000000
XC:             +70.256059
Entropy (-ST):   -2.577234
Local:           -3.308783
--------------------------
Free energy:   -136.339869
Extrapolated:  -135.051252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52596    1.48503
  0   350     -0.51127    1.42690
  0   351     -0.49232    1.34640
  0   352     -0.45116    1.15429

  1   349     -0.45970    1.19570
  1   350     -0.45133    1.15514
  1   351     -0.41924    0.99596
  1   352     -0.41429    0.97122


Fermi level: -0.42005

No gap

Forces in eV/Ang:
  0 Au    0.00167   -0.00755    0.00577
  1 Pd   -0.00381    0.00274   -0.00219
  2 Pd    0.00259   -0.01230    0.00984
  3 Pd    0.01475    0.00073   -0.00541
  4 Pd    0.00796    0.00255    0.00922
  5 Pd   -0.00069   -0.00278    0.01343
  6 Pd    0.00567   -0.00276    0.00837
  7 Au    0.00058    0.00730   -0.00881
  8 Au   -0.00007   -0.00050   -0.00407
  9 Pd    0.00488    0.00158   -0.00034
 10 Pd    0.00273   -0.00660    0.01114
 11 Pd    0.00145   -0.00539    0.01715
 12 Pd   -0.00014    0.00331    0.00109
 13 Pd   -0.01050    0.00663   -0.02445
 14 Pd   -0.00671    0.00920    0.00136
 15 Pd    0.00189    0.01212    0.00122
 16 Pd   -0.00436    0.00696    0.00573
 17 Pd   -0.01053    0.00379    0.00088
 18 Pd    0.00159    0.01202   -0.02944
 19 Pd   -0.01393    0.00453   -0.00275
 20 Pd   -0.01669    0.00687   -0.01776
 21 Pd   -0.00397    0.00218   -0.01051
 22 Pd    0.00119    0.01438    0.00788
 23 Pd    0.00623    0.00067   -0.00807
 24 Au    0.00224   -0.00095    0.02740
 25 Pd   -0.00399    0.00256    0.00031
 26 Au    0.00197   -0.00128   -0.00349
 27 Au   -0.00015   -0.00954   -0.00111
 28 Pd    0.00457   -0.01013   -0.01424
 29 Pd   -0.00324    0.00568    0.00003
 30 Pd    0.00236   -0.00229   -0.01607
 31 Pd    0.00752   -0.01099    0.00741
 32 Pd   -0.00511   -0.00260    0.00186
 33 Pd    0.01386   -0.00650    0.01772
 34 Pd    0.01285   -0.00810    0.01131
 35 Pd    0.01604   -0.00679    0.01423
 36 Pd   -0.00082    0.00011   -0.00288
 37 Pd    0.00645    0.00294    0.01309
 38 Pd    0.00490   -0.00586    0.01097
 39 Pd   -0.01455   -0.00798   -0.01047
 40 Pd   -0.01533   -0.00965    0.01749
 41 Au   -0.00429    0.00340    0.00931
 42 Au   -0.00923    0.00431    0.00151
 43 Au    0.01054    0.01026   -0.02697
 44 Pd    0.00142    0.00044   -0.00020
 45 Pd    0.00321    0.00691    0.00839
 46 Au   -0.01571   -0.00420    0.02100

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.722    36.722   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    176.196   176.196   1.2% |
Hamiltonian:                                24.748     0.114   0.0% |
 Atomic:                                     5.226     3.913   0.0% |
  XC Correction:                             1.313     1.313   0.0% |
 Calculate atomic Hamiltonians:             13.046    13.046   0.1% |
 Communicate:                                0.068     0.068   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 6.219     6.219   0.0% |
LCAO initialization:                       149.706     0.393   0.0% |
 LCAO eigensolver:                           7.868     0.002   0.0% |
  Calculate projections:                     0.086     0.086   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.510     0.510   0.0% |
  Potential matrix:                          7.151     7.151   0.0% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                             139.703   139.703   1.0% |
 Set positions (LCAO WFS):                   1.741     0.397   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.908     0.908   0.0% |
  ST tci:                                    0.347     0.347   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.763     0.763   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               14135.993   839.234   5.8% |-|
 Davidson:                               11803.317  2547.409  17.5% |------|
  Apply H:                                1019.170  1004.175   6.9% |--|
   HMM T:                                   14.995    14.995   0.1% |
  Subspace diag:                          1992.855     0.041   0.0% |
   calc_h_matrix:                         1380.871   356.324   2.4% ||
    Apply H:                              1024.547  1008.304   6.9% |--|
     HMM T:                                 16.242    16.242   0.1% |
   diagonalize:                             38.440    38.440   0.3% |
   rotate_psi:                             573.504   573.504   3.9% |-|
  calc. matrices:                         4352.089  2331.525  16.0% |-----|
   Apply H:                               2020.563  1990.505  13.6% |----|
    HMM T:                                  30.058    30.058   0.2% |
  diagonalize:                             738.284   738.284   5.1% |-|
  rotate_psi:                             1153.510  1153.510   7.9% |--|
 Density:                                  913.402     0.008   0.0% |
  Atomic density matrices:                   4.945     4.945   0.0% |
  Mix:                                     326.556   326.556   2.2% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          581.743   581.737   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              529.396     2.455   0.0% |
  Atomic:                                   91.222    62.977   0.4% |
   XC Correction:                           28.245    28.245   0.2% |
  Calculate atomic Hamiltonians:           292.509   292.509   2.0% ||
  Communicate:                               0.894     0.894   0.0% |
  Poisson:                                   1.620     1.620   0.0% |
  XC 3D grid:                              140.695   140.695   1.0% |
 Orthonormalize:                            50.644     0.003   0.0% |
  calc_s_matrix:                             8.545     8.545   0.1% |
  inverse-cholesky:                          0.703     0.703   0.0% |
  projections:                              28.133    28.133   0.2% |
  rotate_psi_s:                             13.260    13.260   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      66.482    66.482   0.5% |
-------------------------------------------------------------------
Total:                                             14590.659 100.0%

Memory usage: 1.32 GiB
Date: Wed Mar 22 21:12:02 2023
