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

User:   lacmarco@node029.cluster
Date:   Wed Mar 22 20:52:49 2023
Arch:   x86_64
Pid:    51368
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.84 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     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 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 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 20:55:48  -172.792553
iter:   2 20:56:52  -161.275728  -1.32  -1.21
iter:   3 20:57:58  -154.163787  -1.55  -1.27
iter:   4 20:59:03  -152.406414  -0.60  -1.32
iter:   5 21:00:04  -145.292953  -1.30  -1.58
iter:   6 21:01:09  -138.250201  -2.08  -1.73
iter:   7 21:02:15  -135.836539  -2.24  -1.83
iter:   8 21:03:22  -135.072971  -2.30  -1.88
iter:   9 21:04:27  -134.466691  -2.51  -1.96
iter:  10 21:05:33  -134.160431  -2.48  -2.04
iter:  11 21:07:19  -134.048731  -3.05  -2.19
iter:  12 21:08:46  -133.749977  -2.93  -2.24
iter:  13 21:10:00  -133.646657  -3.09  -2.40
iter:  14 21:11:10  -133.637663c -3.54  -2.53
iter:  15 21:12:37  -133.697064c -3.61  -2.65
iter:  16 21:14:07  -133.592839c -4.03  -2.57
iter:  17 21:15:40  -133.580868c -3.89  -2.82
iter:  18 21:17:14  -133.576787c -4.63  -2.96
iter:  19 21:18:33  -133.577466c -4.80  -3.00
iter:  20 21:19:49  -133.575868c -4.67  -3.06
iter:  21 21:20:52  -133.575843c -4.79  -3.17
iter:  22 21:21:55  -133.576167c -5.32  -3.30
iter:  23 21:22:58  -133.585037c -5.13  -3.39
iter:  24 21:24:02  -133.574832c -5.17  -3.17
iter:  25 21:25:05  -133.574543c -5.52  -3.67
iter:  26 21:26:07  -133.574396c -6.33  -3.93
iter:  27 21:27:15  -133.574432c -6.03  -3.97
iter:  28 21:28:28  -133.574499c -6.37  -4.11c
iter:  29 21:29:46  -133.574568c -6.78  -4.21c
iter:  30 21:31:01  -133.574610c -7.11  -4.12c
iter:  31 21:32:03  -133.574609c -7.34  -4.24c
iter:  32 21:33:10  -133.574617c -7.14  -4.38c
iter:  33 21:34:01  -133.574624c -7.53c -4.47c

Converged after 33 iterations.

Dipole moment: (-155.965818, 1.382737, 0.068117) |e|*Ang

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

Kinetic:       -219.988690
Potential:      +24.629231
External:        +0.000000
XC:             +66.437707
Entropy (-ST):   -2.547445
Local:           -3.379149
--------------------------
Free energy:   -134.848346
Extrapolated:  -133.574624

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42386    1.49183
  0   350     -0.39891    1.39161
  0   351     -0.38133    1.31473
  0   352     -0.35158    1.17521

  1   349     -0.36590    1.24364
  1   350     -0.35417    1.18775
  1   351     -0.33909    1.11408
  1   352     -0.32406    1.03945


Fermi level: -0.31617

No gap

Forces in eV/Ang:
  0 Pd    0.09203    0.13042    0.28681
  1 Pd   -0.05340   -0.07164    0.45842
  2 Pd   -0.08718   -0.07262   -0.05532
  3 Au    0.09021   -0.06849   -0.34747
  4 Pd    0.12504   -0.19854   -0.32271
  5 Pd    0.05225    0.14001   -0.27130
  6 Pd   -0.13998    0.19202   -0.11806
  7 Pd   -0.02843    0.15678   -0.22414
  8 Pd    0.02582   -0.09294    0.19285
  9 Pd    0.07135    0.03462   -0.13986
 10 Pd   -0.11998   -0.13876    0.03258
 11 Pd    0.10828    0.28075    0.05497
 12 Au   -0.21040    0.13445   -0.37007
 13 Pd   -0.20262   -0.01295    0.02175
 14 Pd    0.43209    0.30359   -0.32578
 15 Pd   -0.04130   -0.00366    0.15919
 16 Pd    0.20171    0.11878    0.08387
 17 Pd   -0.12316    0.15387    0.32618
 18 Pd   -0.37535   -0.00832    0.41248
 19 Au   -0.05346    0.35237    0.65008
 20 Au   -0.11023    0.10610    0.81647
 21 Pd    0.26028    0.09863   -0.03376
 22 Pd    0.11894    0.13253   -0.32109
 23 Pd   -0.29464   -0.10452   -0.61803
 24 Pd    0.05464    0.09120    0.43017
 25 Pd   -0.13722   -0.12474    0.24992
 26 Pd   -0.02885    0.05098    0.04584
 27 Au    0.31584   -0.10722   -0.68825
 28 Pd   -0.09761   -0.01971   -0.39438
 29 Pd    0.08850   -0.05205   -0.34864
 30 Au   -0.29493    0.42180   -0.03704
 31 Pd   -0.27209   -0.12306   -0.20399
 32 Pd    0.15431    0.09125    0.02435
 33 Au    0.01273   -0.36652    0.32015
 34 Au    0.06920   -0.21155   -0.34144
 35 Pd   -0.01961   -0.04147    0.10047
 36 Pd    0.11171   -0.09595    0.13104
 37 Pd    0.19384    0.05495   -0.19179
 38 Pd   -0.06496   -0.09833    0.24446
 39 Au   -0.45108   -0.20241   -0.07600
 40 Pd   -0.18088   -0.37318    0.43333
 41 Au    0.52842   -0.15050    0.25987
 42 Pd    0.14842   -0.12232    0.27653
 43 Pd    0.23167   -0.08827    0.26959
 44 Pd    0.00717   -0.00249   -0.33876
 45 Pd   -0.13345   -0.20266   -0.11028
 46 Pd    0.02753    0.10950   -0.38317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290089    0.013042   10.028681    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070732    2.191481   10.045842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579389    4.023587   10.813855    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801942    1.825355   10.784640    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293390    3.644555   11.606502    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490925    1.479764   11.611643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959668    3.317169   12.446354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175636    1.115000   12.435745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693095    2.922232   13.296832    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902463    0.736343   13.263560    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371295    2.551210   14.100191    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598935    0.394515   14.102430    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055032    2.212090   14.879313    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260624   -0.001295   14.918494    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.836130    1.862563   15.703129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583977    4.030484   15.751625    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505871    1.477642   16.563480    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268570    3.679795   16.587711    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.140944    1.098491   17.415728    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968320    3.333205   17.439487    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884304    0.743492   18.275513    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716541    2.941389   18.190491    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600000    0.379694   18.981144    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353829    2.554634   18.951450    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876722    4.406410   10.043017    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652723    6.583461   10.024992    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175594    8.433238   10.823971    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414877    6.218772   10.750562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861497    8.059727   11.599335    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084922    5.857848   11.603909    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.534544    7.737437   12.454456    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741642    5.484307   12.437761    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296317    7.337942   13.279982    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.486973    5.093520   13.309562    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980585    6.941221   14.062789    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176518    4.759584   14.106980    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677615    6.586340   14.929424    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890642    4.402785   14.897141    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376797    6.219661   15.760153    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.133371    8.407898   15.728106    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057984    5.825735   16.598426    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.924100    8.046649   16.581080    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783693    5.484380   17.402133    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587204    7.686431   17.401438    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486416    5.129922   18.159991    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267541    7.308551   18.182839    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976418    6.973326   18.974936    ( 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 21:35:34  -141.690279  -1.26
iter:   2 21:36:38  -145.541954  -1.50  -1.82
iter:   3 21:37:44  -143.441557  -1.73  -1.77
iter:   4 21:38:52  -135.056946  -2.47  -1.79
iter:   5 21:40:10  -134.447431  -2.69  -2.27
iter:   6 21:41:14  -134.314063  -3.08  -2.36
iter:   7 21:42:23  -134.192818c -3.47  -2.40
iter:   8 21:43:28  -134.065000c -3.19  -2.51
iter:   9 21:44:36  -134.027734c -3.76  -2.71
iter:  10 21:45:41  -134.023609c -4.28  -2.91
iter:  11 21:46:46  -134.020304c -4.63  -2.98
iter:  12 21:47:49  -134.025333c -4.55  -3.06
iter:  13 21:48:53  -134.021516c -4.54  -3.09
iter:  14 21:49:58  -134.019330c -4.89  -3.20
iter:  15 21:51:03  -134.018343c -5.27  -3.33
iter:  16 21:52:08  -134.016783c -5.33  -3.43
iter:  17 21:53:07  -134.016448c -5.35  -3.62
iter:  18 21:54:02  -134.016645c -5.54  -3.74
iter:  19 21:54:54  -134.016387c -6.01  -3.75
iter:  20 21:55:56  -134.016096c -6.14  -3.79
iter:  21 21:57:00  -134.016189c -6.38  -3.90
iter:  22 21:58:12  -134.015929c -6.34  -3.95
iter:  23 21:59:35  -134.015886c -6.61  -4.12c
iter:  24 22:00:47  -134.015880c -6.96  -4.21c
iter:  25 22:02:11  -134.015851c -6.90  -4.26c
iter:  26 22:03:38  -134.015823c -7.09  -4.22c
iter:  27 22:05:19  -134.015910c -7.10  -4.35c
iter:  28 22:06:49  -134.015835c -7.29  -4.38c
iter:  29 22:07:59  -134.015860c -7.59c -4.55c

Converged after 29 iterations.

Dipole moment: (-157.806381, 1.256369, 0.063635) |e|*Ang

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

Kinetic:       -228.958369
Potential:      +32.032370
External:        +0.000000
XC:             +67.530395
Entropy (-ST):   -2.534193
Local:           -3.353159
--------------------------
Free energy:   -135.282956
Extrapolated:  -134.015860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43103    1.47230
  0   350     -0.40991    1.38628
  0   351     -0.39204    1.30778
  0   352     -0.36935    1.20183

  1   349     -0.37743    1.24026
  1   350     -0.36602    1.18580
  1   351     -0.34906    1.10283
  1   352     -0.33396    1.02770


Fermi level: -0.32842

No gap

Forces in eV/Ang:
  0 Pd    0.04690    0.02420    0.12580
  1 Pd    0.02677   -0.02726    0.17716
  2 Pd    0.03944    0.00901    0.04194
  3 Au    0.07733   -0.02700   -0.18632
  4 Pd   -0.07342    0.05138   -0.18208
  5 Pd   -0.07619    0.17267   -0.22423
  6 Pd    0.00414    0.03945   -0.00822
  7 Pd   -0.02290    0.01171    0.02377
  8 Pd   -0.04361   -0.03331   -0.13869
  9 Pd    0.07183    0.03238   -0.03231
 10 Pd   -0.01762   -0.05378    0.00737
 11 Pd   -0.06341   -0.01181    0.03090
 12 Au    0.04425    0.02226    0.18716
 13 Pd   -0.08995   -0.02030    0.02007
 14 Pd   -0.11714   -0.06557    0.13468
 15 Pd    0.00293    0.00090    0.08482
 16 Pd    0.08759    0.00380   -0.11287
 17 Pd    0.09380    0.00557    0.09329
 18 Pd    0.05209    0.02978    0.16812
 19 Au    0.00420   -0.10822    0.27151
 20 Au   -0.13803    0.12937    0.13829
 21 Pd   -0.01862    0.00782   -0.02171
 22 Pd    0.08869    0.10283   -0.12556
 23 Pd   -0.15910   -0.01676   -0.22441
 24 Pd    0.01764   -0.00034    0.14174
 25 Pd    0.00297   -0.07269    0.17168
 26 Pd    0.01106   -0.00980    0.00133
 27 Au    0.03321   -0.10305   -0.16272
 28 Pd   -0.08926    0.05178   -0.27065
 29 Pd   -0.10328    0.01484   -0.26983
 30 Au    0.01460   -0.14489    0.02350
 31 Pd    0.10680    0.00256   -0.00481
 32 Pd   -0.14655   -0.09493   -0.17210
 33 Au    0.03875    0.11389   -0.17583
 34 Au    0.05684    0.07232    0.10052
 35 Pd   -0.05027    0.03791    0.03865
 36 Pd    0.04210   -0.03343   -0.03185
 37 Pd    0.00671   -0.00681    0.06492
 38 Pd   -0.04579   -0.07052   -0.03000
 39 Au    0.17991    0.12339    0.18453
 40 Pd    0.01321   -0.06093    0.10548
 41 Au   -0.12641    0.00713   -0.16989
 42 Pd    0.06650   -0.08768    0.16815
 43 Pd    0.17329   -0.04674    0.22697
 44 Pd   -0.00403    0.02248   -0.06382
 45 Pd   -0.00512   -0.05343    0.01271
 46 Pd   -0.00441    0.05685   -0.19758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297464    0.018630   10.049322    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072665    2.186804   10.076082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582053    4.023063   10.817491    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812778    1.820775   10.755731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287630    3.646199   11.578613    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483282    1.502643   11.580009    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957134    3.325836   12.442870    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172389    1.119718   12.433661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688633    2.916402   13.285019    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912261    0.740814   13.256835    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366688    2.542040   14.101739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593966    0.399192   14.107167    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055600    2.217542   14.892892    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245918   -0.003909   14.921272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.831941    1.861545   15.711621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583426    4.030509   15.764807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520286    1.480633   16.552296    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276715    3.683745   16.605458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.138869    1.101739   17.443941    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967654    3.328328   17.484705    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866052    0.760659   18.308979    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719995    2.944409   18.187267    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.612762    0.394375   18.959793    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329187    2.550458   18.912341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879928    4.408332   10.068575    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650115    6.572416   10.050119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176246    8.433206   10.825109    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425488    6.204610   10.717042    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849128    8.065261   11.559713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074941    5.858437   11.565365    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529883    7.729834   12.456363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748081    5.481956   12.432821    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282772    7.328981   13.260703    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.491706    5.098745   13.296213    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.988613    6.944995   14.067014    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170311    4.763055   14.113587    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684861    6.580431   14.928576    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.895582    4.403183   14.900487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370132    6.209433   15.761957    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.144375    8.417745   15.747705    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055615    5.810702   16.619879    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.920915    8.044234   16.567118    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794536    5.471661   17.427427    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.612125    7.679155   17.433350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486107    5.132455   18.145364    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264083    7.298046   18.181930    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976503    6.982221   18.943964    ( 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 22:09:34  -136.918190  -1.79
iter:   2 22:10:38  -138.068609  -1.93  -2.02
iter:   3 22:11:42  -137.887522  -2.24  -2.04
iter:   4 22:12:43  -134.295863  -2.94  -1.99
iter:   5 22:13:37  -134.191707  -3.42  -2.69
iter:   6 22:14:30  -134.162714c -3.89  -2.77
iter:   7 22:15:28  -134.149687c -4.19  -2.88
iter:   8 22:16:22  -134.147511c -4.11  -2.99
iter:   9 22:17:15  -134.141044c -4.55  -3.06
iter:  10 22:18:08  -134.139858c -4.98  -3.22
iter:  11 22:19:17  -134.139471c -5.05  -3.30
iter:  12 22:20:29  -134.138838c -5.03  -3.45
iter:  13 22:21:45  -134.138795c -5.37  -3.54
iter:  14 22:23:11  -134.138586c -5.87  -3.68
iter:  15 22:24:43  -134.138383c -5.82  -3.74
iter:  16 22:26:01  -134.138353c -5.74  -3.87
iter:  17 22:27:01  -134.138158c -6.13  -3.96
iter:  18 22:28:00  -134.138177c -6.55  -3.99
iter:  19 22:28:59  -134.138078c -6.68  -4.06c
iter:  20 22:30:04  -134.138105c -6.69  -4.13c
iter:  21 22:31:12  -134.137993c -6.70  -4.16c
iter:  22 22:32:18  -134.138033c -7.14  -4.28c
iter:  23 22:33:24  -134.138015c -7.08  -4.47c
iter:  24 22:34:29  -134.138102c -7.13  -4.62c
iter:  25 22:35:34  -134.138052c -7.68c -4.60c

Converged after 25 iterations.

Dipole moment: (-157.682453, 1.424843, 0.059730) |e|*Ang

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

Kinetic:       -231.645930
Potential:      +34.142554
External:        +0.000000
XC:             +68.005008
Entropy (-ST):   -2.516542
Local:           -3.381414
--------------------------
Free energy:   -135.396323
Extrapolated:  -134.138052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44018    1.46332
  0   350     -0.42162    1.38738
  0   351     -0.40322    1.30655
  0   352     -0.38477    1.22076

  1   349     -0.39060    1.24833
  1   350     -0.37574    1.17742
  1   351     -0.35884    1.09455
  1   352     -0.34276    1.01444


Fermi level: -0.33988

No gap

Forces in eV/Ang:
  0 Pd    0.00878   -0.03698    0.05423
  1 Pd    0.05817   -0.00712    0.01919
  2 Pd    0.03549    0.02429   -0.02910
  3 Au    0.00402   -0.00211   -0.13592
  4 Pd   -0.05074    0.05757   -0.05330
  5 Pd   -0.00994   -0.00961   -0.08187
  6 Pd   -0.01218   -0.00031    0.12319
  7 Pd   -0.04030   -0.00494    0.19212
  8 Pd   -0.01802    0.01537   -0.05417
  9 Pd   -0.03044   -0.00270    0.00373
 10 Pd    0.01632    0.06060   -0.05916
 11 Pd   -0.03626   -0.04485   -0.09493
 12 Au    0.03288   -0.01539    0.14236
 13 Pd    0.09647   -0.04183    0.04326
 14 Pd   -0.11366   -0.03497    0.12622
 15 Pd    0.01394   -0.03433   -0.10804
 16 Pd   -0.02173   -0.08424   -0.16841
 17 Pd    0.12973   -0.00906   -0.02859
 18 Pd    0.09553   -0.02554    0.06531
 19 Au   -0.00863   -0.04014    0.15432
 20 Au   -0.02158    0.02403    0.10247
 21 Pd   -0.10416   -0.03882    0.01724
 22 Pd   -0.01629    0.01234   -0.10847
 23 Pd   -0.05053    0.04618    0.02456
 24 Pd    0.01186   -0.03616   -0.01528
 25 Pd    0.04944   -0.02430    0.02894
 26 Pd   -0.00002   -0.01715   -0.02326
 27 Au   -0.03862   -0.01911   -0.13928
 28 Pd   -0.01363    0.00253   -0.09411
 29 Pd   -0.02952    0.04401   -0.06167
 30 Au   -0.03324    0.00687    0.01198
 31 Pd    0.00063    0.05930    0.14331
 32 Pd   -0.00565   -0.00823   -0.00285
 33 Au    0.02481   -0.00165   -0.09141
 34 Au   -0.07374    0.01537   -0.05864
 35 Pd    0.00706    0.02557   -0.02423
 36 Pd    0.00457   -0.02660    0.03490
 37 Pd   -0.03650   -0.01611    0.10657
 38 Pd    0.05777    0.05108   -0.12201
 39 Au    0.02828    0.02603    0.00967
 40 Pd    0.04544   -0.02624   -0.02842
 41 Au   -0.00022    0.01218   -0.05919
 42 Pd   -0.01369    0.02891    0.06155
 43 Pd   -0.03061    0.01161    0.09446
 44 Pd    0.01692    0.00828    0.08607
 45 Pd    0.06717   -0.00629    0.05342
 46 Pd    0.00827    0.08054   -0.07416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301818    0.016739   10.065568    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080452    2.183742   10.092372    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586900    4.025479   10.814551    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817687    1.818418   10.725626    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280036    3.652714   11.559737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479776    1.510282   11.556543    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953634    3.330210   12.456731    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165848    1.121877   12.456124    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684969    2.915695   13.275423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912211    0.742254   13.253961    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366319    2.545699   14.094857    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588390    0.397105   14.096915    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058462    2.218430   14.913170    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251845   -0.010316   14.927985    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819058    1.858963   15.728405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584730    4.026047   15.756534    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523928    1.471649   16.527305    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295364    3.685084   16.610291    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.147690    1.099481   17.465160    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965905    3.324125   17.525056    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.856182    0.770442   18.339854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709659    2.941162   18.188140    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.615917    0.401995   18.936026    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311993    2.554217   18.897475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882972    4.404997   10.078587    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654586    6.564550   10.064348    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176248    8.431360   10.822833    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.426504    6.196481   10.682351    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842395    8.067332   11.531000    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068374    5.863942   11.541565    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.521759    7.731306   12.458287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748312    5.487898   12.448140    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278572    7.325539   13.253923    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496632    5.097553   13.282231    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982337    6.946679   14.058292    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168954    4.767239   14.113469    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688774    6.574242   14.933793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894011    4.401650   14.913978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374839    6.211803   15.748628    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.148395    8.422955   15.755087    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059321    5.799346   16.626811    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.923786    8.043847   16.556643    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797594    5.470128   17.446134    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.618436    7.677501   17.458529    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488244    5.134374   18.148944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270587    7.292108   18.187701    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977810    6.996516   18.920877    ( 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 22:37:11  -134.923348  -2.15
iter:   2 22:38:12  -136.036264  -2.42  -2.31
iter:   3 22:39:25  -135.310659  -2.71  -2.18
iter:   4 22:40:34  -134.240842  -3.35  -2.24
iter:   5 22:41:34  -134.214256  -3.93  -2.89
iter:   6 22:42:26  -134.203900c -4.23  -3.03
iter:   7 22:43:20  -134.200587c -4.38  -3.16
iter:   8 22:44:13  -134.200068c -4.80  -3.29
iter:   9 22:45:07  -134.200129c -5.19  -3.36
iter:  10 22:46:00  -134.202517c -5.23  -3.42
iter:  11 22:46:53  -134.199040c -5.11  -3.35
iter:  12 22:47:45  -134.198237c -5.61  -3.75
iter:  13 22:48:38  -134.198326c -6.04  -3.79
iter:  14 22:49:31  -134.198117c -6.11  -3.90
iter:  15 22:50:34  -134.198051c -6.09  -4.02c
iter:  16 22:51:45  -134.198141c -6.31  -4.19c
iter:  17 22:52:57  -134.198092c -6.69  -4.12c
iter:  18 22:54:20  -134.197994c -7.05  -4.30c
iter:  19 22:55:57  -134.198078c -7.19  -4.39c
iter:  20 22:57:39  -134.198053c -7.17  -4.46c
iter:  21 22:59:03  -134.198063c -7.37  -4.62c
iter:  22 23:00:19  -134.198080c -7.64c -4.73c

Converged after 22 iterations.

Dipole moment: (-157.026159, 2.022920, 0.056874) |e|*Ang

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

Kinetic:       -234.509415
Potential:      +36.406757
External:        +0.000000
XC:             +68.530811
Entropy (-ST):   -2.504397
Local:           -3.374034
--------------------------
Free energy:   -135.450278
Extrapolated:  -134.198080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45372    1.46841
  0   350     -0.43304    1.38391
  0   351     -0.41603    1.30915
  0   352     -0.39825    1.22666

  1   349     -0.40259    1.24718
  1   350     -0.38769    1.17603
  1   351     -0.37010    1.08971
  1   352     -0.35422    1.01051


Fermi level: -0.35211

No gap

Forces in eV/Ang:
  0 Pd    0.01357   -0.02365    0.02805
  1 Pd    0.02243   -0.00802    0.02672
  2 Pd   -0.01917    0.01094   -0.04590
  3 Au   -0.01136    0.00924   -0.03984
  4 Pd    0.02080    0.00722   -0.00760
  5 Pd    0.01188   -0.05125   -0.01509
  6 Pd   -0.01257   -0.00629    0.08420
  7 Pd   -0.02165    0.01228    0.11251
  8 Pd   -0.02923   -0.00155   -0.01243
  9 Pd   -0.04385    0.01714   -0.01034
 10 Pd    0.03477    0.04004   -0.05596
 11 Pd   -0.02318   -0.01807   -0.09508
 12 Au    0.00357    0.00151    0.09767
 13 Pd    0.06401   -0.02540    0.03729
 14 Pd   -0.03873   -0.02188    0.04676
 15 Pd    0.04114   -0.02816   -0.04098
 16 Pd   -0.00002   -0.00717   -0.07672
 17 Pd    0.00240   -0.02263   -0.03107
 18 Pd    0.01554   -0.03200    0.03283
 19 Au   -0.02609    0.03084    0.10206
 20 Au    0.01232   -0.03837    0.06743
 21 Pd   -0.04464   -0.00878   -0.00696
 22 Pd   -0.04160   -0.00022   -0.05137
 23 Pd   -0.00286    0.04157    0.01684
 24 Pd    0.01704   -0.02171    0.00199
 25 Pd    0.02852   -0.01589   -0.02364
 26 Pd   -0.02830    0.00089   -0.01056
 27 Au   -0.02885    0.03341   -0.06500
 28 Pd    0.01242   -0.01132   -0.01351
 29 Pd    0.00746    0.00894    0.00675
 30 Au   -0.00270    0.01652    0.02949
 31 Pd   -0.03568    0.01977    0.08824
 32 Pd    0.00033    0.01538   -0.02103
 33 Au   -0.00559    0.02452   -0.06271
 34 Au   -0.06026    0.00726   -0.04432
 35 Pd    0.03091   -0.01625   -0.04752
 36 Pd   -0.00552   -0.00528    0.04637
 37 Pd   -0.03540   -0.00423    0.10636
 38 Pd    0.04678    0.02040   -0.01176
 39 Au    0.03222   -0.03565    0.01146
 40 Pd    0.04830    0.02948   -0.06979
 41 Au   -0.00341   -0.00436   -0.08306
 42 Pd   -0.00324    0.02730    0.00418
 43 Pd   -0.02930    0.00297    0.00214
 44 Pd    0.02558   -0.01998    0.00842
 45 Pd    0.05325   -0.00387    0.01692
 46 Pd    0.01100    0.04999    0.02589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307160    0.013744   10.080231    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086856    2.180327   10.109231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585667    4.027760   10.806783    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819860    1.818072   10.702810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280097    3.655865   11.545979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479107    1.509452   11.539435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949649    3.332798   12.473846    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159510    1.125893   12.480635    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678151    2.913787   13.268284    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907259    0.746528   13.249647    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370653    2.551149   14.083953    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582029    0.395084   14.079285    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059618    2.220396   14.937586    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260614   -0.017057   14.936819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808716    1.855005   15.742421    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591658    4.020044   15.750378    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528552    1.468547   16.504739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303069    3.682969   16.611185    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.151760    1.094215   17.484036    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.960839    3.327558   17.565352    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.850996    0.771105   18.369378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700408    2.939559   18.186520    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613068    0.407743   18.914972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300284    2.561083   18.885961    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887506    4.401004   10.088385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659805    6.556880   10.070805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171702    8.431027   10.820733    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425026    6.196162   10.652287    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839483    8.067264   11.510551    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065605    5.867144   11.526292    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.517159    7.733743   12.464036    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743345    5.492232   12.465882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274760    7.325265   13.244320    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.498295    5.101521   13.265444    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972372    6.948748   14.048492    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172220    4.766543   14.107281    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690872    6.569982   14.943103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889191    4.400679   14.935893    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382407    6.213501   15.743429    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.156302    8.420423   15.763273    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067491    5.796625   16.623047    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.924568    8.042184   16.537371    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800637    5.471151   17.458633    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.621405    7.675737   17.474113    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493045    5.132242   18.147622    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280312    7.286957   18.191850    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980094    7.011284   18.910489    ( 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 23:02:38  -134.549200  -2.29
iter:   2 23:03:57  -135.076106  -2.73  -2.49
iter:   3 23:05:00  -134.811089  -3.02  -2.30
iter:   4 23:05:59  -134.238428  -3.65  -2.37
iter:   5 23:06:54  -134.234478  -4.19  -3.09
iter:   6 23:07:48  -134.229043c -4.48  -3.15
iter:   7 23:08:52  -134.227759c -4.57  -3.27
iter:   8 23:10:01  -134.227026c -5.00  -3.40
iter:   9 23:11:17  -134.226179c -5.21  -3.49
iter:  10 23:12:35  -134.229940c -5.21  -3.64
iter:  11 23:13:49  -134.226657c -5.45  -3.40
iter:  12 23:14:57  -134.225637c -5.90  -3.73
iter:  13 23:16:05  -134.225791c -6.24  -3.91
iter:  14 23:17:10  -134.225658c -6.39  -4.01c
iter:  15 23:18:19  -134.225673c -6.31  -4.11c
iter:  16 23:19:30  -134.225746c -6.52  -4.30c
iter:  17 23:20:41  -134.225705c -6.86  -4.27c
iter:  18 23:22:10  -134.225611c -7.18  -4.32c
iter:  19 23:23:21  -134.225686c -7.28  -4.49c
iter:  20 23:24:30  -134.225662c -7.27  -4.59c
iter:  21 23:25:36  -134.225689c -7.66c -4.74c

Converged after 21 iterations.

Dipole moment: (-156.558085, 2.574165, 0.057103) |e|*Ang

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

Kinetic:       -236.609666
Potential:      +38.086468
External:        +0.000000
XC:             +68.918603
Entropy (-ST):   -2.496031
Local:           -3.373080
--------------------------
Free energy:   -135.473705
Extrapolated:  -134.225689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46614    1.47316
  0   350     -0.44368    1.38149
  0   351     -0.42661    1.30633
  0   352     -0.40954    1.22712

  1   349     -0.41309    1.24387
  1   350     -0.39778    1.17064
  1   351     -0.38081    1.08725
  1   352     -0.36368    1.00185


Fermi level: -0.36331

No gap

Forces in eV/Ang:
  0 Pd    0.00311    0.00446   -0.00285
  1 Pd   -0.00862   -0.00461    0.01688
  2 Pd   -0.01462   -0.01614   -0.02476
  3 Au   -0.00365   -0.01069    0.03423
  4 Pd    0.02181   -0.00320    0.00818
  5 Pd    0.01156   -0.03011    0.01682
  6 Pd    0.00419   -0.01110    0.03528
  7 Pd    0.00610    0.01211    0.02184
  8 Pd   -0.00671    0.01321    0.02021
  9 Pd   -0.04569    0.01837   -0.00570
 10 Pd    0.00142    0.02126   -0.04280
 11 Pd   -0.00003    0.02374   -0.04678
 12 Au   -0.00046   -0.01774    0.05706
 13 Pd    0.02003   -0.00447    0.02006
 14 Pd    0.01925   -0.00057   -0.01051
 15 Pd    0.02028   -0.00321   -0.03817
 16 Pd   -0.00653    0.00596   -0.01102
 17 Pd   -0.02361    0.00084   -0.03789
 18 Pd   -0.02186   -0.02390    0.00856
 19 Au   -0.04566    0.04397    0.05316
 20 Au    0.00690   -0.01788    0.01494
 21 Pd   -0.00065    0.00819   -0.01968
 22 Pd   -0.03327   -0.00523   -0.02971
 23 Pd    0.01628    0.00901    0.01858
 24 Pd   -0.00323   -0.00208    0.01370
 25 Pd   -0.00338    0.00616   -0.02981
 26 Pd   -0.00853    0.01311   -0.00107
 27 Au    0.00462    0.01517   -0.00211
 28 Pd    0.01225   -0.01382    0.02488
 29 Pd    0.01079   -0.01106    0.02592
 30 Au    0.00866   -0.00342    0.01455
 31 Pd   -0.02836   -0.01451    0.02341
 32 Pd    0.00354    0.01609   -0.00692
 33 Au   -0.01512    0.01173   -0.00364
 34 Au   -0.02819    0.00042   -0.04286
 35 Pd   -0.00495   -0.01265   -0.03605
 36 Pd    0.01138   -0.01315    0.01299
 37 Pd    0.00546   -0.00010    0.06264
 38 Pd    0.02652   -0.02062    0.00078
 39 Au   -0.00292   -0.02266   -0.01254
 40 Pd    0.02367    0.02433   -0.05257
 41 Au    0.01915    0.00869   -0.01621
 42 Pd    0.00567    0.02791   -0.01897
 43 Pd   -0.02354   -0.00171   -0.04617
 44 Pd    0.01648   -0.01192   -0.02155
 45 Pd    0.01714   -0.01331    0.00478
 46 Pd    0.03444    0.00332    0.04191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308862    0.013742   10.083698    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087456    2.178906   10.115709    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584173    4.026310   10.802422    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820379    1.816407   10.700884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281953    3.656771   11.542915    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479843    1.506717   11.536399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949431    3.332145   12.482045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158754    1.128177   12.489090    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675737    2.915028   13.268298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900922    0.749786   13.247977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371493    2.554813   14.076298    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580264    0.397418   14.069926    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060286    2.218517   14.951269    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264667   -0.019218   14.941321    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807823    1.853613   15.745290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595482    4.018387   15.744266    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528983    1.468156   16.497474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303053    3.682755   16.607035    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.150699    1.090318   17.490084    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.954131    3.332693   17.582130    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.849802    0.770130   18.378169    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697902    2.940108   18.183721    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.608918    0.408904   18.905845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298786    2.563567   18.884844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888066    4.399819   10.092761    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660607    6.555656   10.069630    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169961    8.432447   10.820087    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.425401    6.197083   10.644594    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839772    8.065887   11.507523    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065550    5.866712   11.524521    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.517259    7.732813   12.467078    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739637    5.491556   12.472833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273518    7.326532   13.240611    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.497131    5.104364   13.260317    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966991    6.949732   14.041579    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171786    4.765304   14.101798    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693052    6.567111   14.946352    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888923    4.400341   14.948732    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387140    6.211016   15.741505    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.158620    8.418199   15.764403    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072250    5.798501   16.616407    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.926375    8.043140   16.530544    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802272    5.474441   17.460069    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.619968    7.674961   17.473279    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496035    5.130617   18.144811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284549    7.283915   18.193641    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.984912    7.015212   18.911959    ( 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 23:27:22  -134.244282  -3.10
iter:   2 23:28:39  -134.261386  -3.92  -3.16
iter:   3 23:29:57  -134.269412c -4.25  -3.02
iter:   4 23:31:01  -134.233028c -4.74  -2.93
iter:   5 23:32:09  -134.233100c -5.26  -3.52
iter:   6 23:33:15  -134.232430c -5.44  -3.58
iter:   7 23:34:11  -134.232117c -5.44  -3.72
iter:   8 23:35:10  -134.232138c -5.84  -3.97
iter:   9 23:36:25  -134.232616c -6.01  -4.05c
iter:  10 23:37:52  -134.232074c -6.28  -3.80
iter:  11 23:39:25  -134.232143c -6.45  -4.14c
iter:  12 23:40:54  -134.232018c -6.71  -4.32c
iter:  13 23:42:38  -134.232042c -7.03  -4.45c
iter:  14 23:43:57  -134.232017c -7.15  -4.56c
iter:  15 23:45:09  -134.232006c -7.19  -4.71c
iter:  16 23:46:29  -134.232036c -7.55c -4.78c

Converged after 16 iterations.

Dipole moment: (-156.508999, 2.683590, 0.055473) |e|*Ang

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

Kinetic:       -237.254445
Potential:      +38.626857
External:        +0.000000
XC:             +69.017173
Entropy (-ST):   -2.494744
Local:           -3.374248
--------------------------
Free energy:   -135.479407
Extrapolated:  -134.232036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47002    1.47581
  0   350     -0.44667    1.38061
  0   351     -0.42936    1.30428
  0   352     -0.41223    1.22471

  1   349     -0.41576    1.24140
  1   350     -0.40027    1.16718
  1   351     -0.38349    1.08471
  1   352     -0.36633    0.99908


Fermi level: -0.36651

No gap

Forces in eV/Ang:
  0 Pd   -0.00233    0.00629   -0.00261
  1 Pd   -0.00860    0.00487    0.00679
  2 Pd   -0.00124   -0.01169   -0.00056
  3 Au   -0.00234   -0.00752    0.04661
  4 Pd    0.00563    0.00099    0.00612
  5 Pd    0.00842   -0.01087    0.02121
  6 Pd    0.00424   -0.00778    0.01971
  7 Pd    0.00500    0.00337   -0.00414
  8 Pd   -0.00050    0.01234    0.01900
  9 Pd   -0.01641    0.00975    0.00946
 10 Pd    0.00041   -0.00123   -0.00832
 11 Pd    0.00487    0.01584   -0.00443
 12 Au   -0.00537    0.00313    0.01993
 13 Pd   -0.01062    0.00303   -0.00131
 14 Pd    0.02160    0.01010   -0.01410
 15 Pd    0.00546    0.00225   -0.00854
 16 Pd    0.00460    0.01943    0.01152
 17 Pd   -0.02222    0.00213   -0.01764
 18 Pd   -0.02388   -0.01052    0.00852
 19 Au   -0.03044    0.02739    0.03801
 20 Au   -0.00865    0.00434   -0.01011
 21 Pd    0.00607    0.01575   -0.02351
 22 Pd   -0.00981    0.00243   -0.00288
 23 Pd    0.01513   -0.00554    0.00659
 24 Pd   -0.01092   -0.00442    0.01650
 25 Pd   -0.00688    0.00739   -0.00490
 26 Pd    0.00472   -0.00034    0.00410
 27 Au    0.00898    0.00088    0.01416
 28 Pd    0.00738   -0.01047    0.03119
 29 Pd   -0.00119   -0.01156    0.01676
 30 Au    0.00781   -0.00473   -0.00392
 31 Pd   -0.00720   -0.01866   -0.00632
 32 Pd   -0.00233    0.00793    0.00339
 33 Au   -0.00867    0.00254   -0.00276
 34 Au    0.00678    0.00237   -0.01064
 35 Pd   -0.00098   -0.01668   -0.01041
 36 Pd    0.00074    0.00294   -0.00657
 37 Pd    0.00225   -0.00276    0.01865
 38 Pd    0.00974   -0.01267    0.00438
 39 Au   -0.00690   -0.01617   -0.00336
 40 Pd    0.00641    0.01900   -0.01550
 41 Au    0.00620    0.00136   -0.00817
 42 Pd    0.00822    0.00902   -0.01203
 43 Pd   -0.00031   -0.00830   -0.03984
 44 Pd    0.00683   -0.00372   -0.02072
 45 Pd    0.00073   -0.01617   -0.00222
 46 Pd    0.03052   -0.01308    0.02008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308752    0.014328   10.083653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086554    2.179371   10.117256    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583797    4.024518   10.801333    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819956    1.815132   10.707281    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282979    3.657404   11.543653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481173    1.504182   11.539137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950120    3.330627   12.486948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159267    1.128912   12.491023    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675127    2.917188   13.270732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897015    0.751745   13.249129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371943    2.555836   14.073289    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580415    0.399666   14.066943    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059983    2.218276   14.957527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264698   -0.019317   14.942172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809954    1.854303   15.744479    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597152    4.018268   15.741201    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529269    1.470392   16.497162    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300294    3.682773   16.603085    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.147809    1.087937   17.491926    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948533    3.337181   17.590083    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.848661    0.770225   18.377661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697663    2.942161   18.180002    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606341    0.409194   18.903815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.301036    2.563611   18.886678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886626    4.398769   10.095185    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660114    6.556616   10.068176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170240    8.432636   10.820396    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.426175    6.197657   10.645697    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841071    8.064111   11.511829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065351    5.865169   11.527141    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.518655    7.731615   12.467262    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738040    5.489129   12.474062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272917    7.327894   13.240452    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.495663    5.105666   13.258461    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.966403    6.950479   14.038783    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171657    4.762809   14.098922    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.693446    6.566990   14.946116    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888844    4.399797   14.954497    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389780    6.209052   15.741162    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.158589    8.415648   15.764049    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074488    5.802037   16.612036    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.927106    8.043756   16.527707    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803440    5.476746   17.458257    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.618993    7.673863   17.467158    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497659    5.129735   18.142059    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285899    7.281367   18.193967    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990131    7.014227   18.915675    ( 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 23:48:25  -134.627619  -3.34
iter:   2 23:49:35  -140.714370  -2.40  -2.45
iter:   3 23:50:44  -134.310383  -2.87  -1.87
iter:   4 23:51:51  -134.238013  -3.80  -2.81
iter:   5 23:52:58  -134.235566c -4.72  -3.43
iter:   6 23:54:06  -134.234602c -5.29  -3.55
iter:   7 23:55:13  -134.234302c -5.67  -3.74
iter:   8 23:56:27  -134.234228c -5.78  -3.87
iter:   9 23:57:55  -134.234204c -6.19  -4.07c
iter:  10 23:59:15  -134.234198c -6.65  -4.12c
iter:  11 00:00:11  -134.234104c -6.74  -4.20c
iter:  12 00:01:45  -134.233998c -6.55  -4.33c
iter:  13 00:03:04  -134.234008c -7.16  -4.47c
iter:  14 00:04:06  -134.233946c -7.39  -4.56c
iter:  15 00:05:09  -134.233985c -7.41c -4.63c

Converged after 15 iterations.

Dipole moment: (-156.548170, 2.653059, 0.056734) |e|*Ang

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

Kinetic:       -236.892264
Potential:      +38.319943
External:        +0.000000
XC:             +68.968409
Entropy (-ST):   -2.495875
Local:           -3.382136
--------------------------
Free energy:   -135.481923
Extrapolated:  -134.233985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46965    1.47625
  0   350     -0.44590    1.37941
  0   351     -0.42879    1.30393
  0   352     -0.41092    1.22081

  1   349     -0.41520    1.24105
  1   350     -0.39932    1.16499
  1   351     -0.38315    1.08545
  1   352     -0.36558    0.99778


Fermi level: -0.36602

No gap

Forces in eV/Ang:
  0 Pd   -0.00005    0.00383   -0.00315
  1 Pd    0.00062    0.00325    0.00528
  2 Pd   -0.00023   -0.00455   -0.00014
  3 Au    0.00008   -0.00028    0.03009
  4 Pd   -0.00281   -0.00504   -0.00415
  5 Pd    0.00208    0.00401    0.00465
  6 Pd   -0.00288   -0.00330    0.00247
  7 Pd    0.00246    0.00075   -0.01142
  8 Pd    0.00405    0.00546    0.00329
  9 Pd    0.00031   -0.00064    0.01798
 10 Pd    0.00092   -0.00694   -0.00194
 11 Pd    0.00376    0.00365    0.00415
 12 Au    0.00067   -0.00202    0.00876
 13 Pd   -0.01083    0.00668   -0.01233
 14 Pd   -0.00258    0.00285   -0.00573
 15 Pd   -0.00186    0.00872   -0.00341
 16 Pd    0.00347    0.00708    0.00858
 17 Pd   -0.00194    0.00184   -0.00141
 18 Pd   -0.00575   -0.00621    0.00539
 19 Au   -0.01317    0.01002    0.02517
 20 Au   -0.00812    0.00526   -0.01968
 21 Pd    0.00287    0.00645   -0.01387
 22 Pd    0.00211    0.01071   -0.00802
 23 Pd   -0.00424   -0.00532   -0.00483
 24 Pd   -0.00409   -0.00733    0.01002
 25 Pd   -0.00585   -0.00325    0.00581
 26 Pd    0.00517   -0.00306   -0.00124
 27 Au   -0.00071   -0.00254    0.00564
 28 Pd    0.00289   -0.00591    0.01208
 29 Pd   -0.00118   -0.00662    0.00058
 30 Au   -0.00132   -0.00422   -0.00937
 31 Pd    0.00652   -0.00715   -0.01571
 32 Pd   -0.00192   -0.00034    0.00287
 33 Au    0.00058   -0.00094   -0.00385
 34 Au    0.01356   -0.00171    0.00272
 35 Pd    0.00038   -0.00077   -0.00038
 36 Pd   -0.00171    0.00271   -0.02306
 37 Pd   -0.00314   -0.00016   -0.00231
 38 Pd   -0.00139   -0.00254   -0.01289
 39 Au   -0.00525    0.00852    0.00196
 40 Pd    0.00035    0.00178    0.00348
 41 Au   -0.00456    0.00826    0.00272
 42 Pd    0.00438   -0.00573   -0.00305
 43 Pd    0.00924   -0.00220   -0.01804
 44 Pd    0.00110   -0.00326   -0.00857
 45 Pd    0.00117   -0.00880   -0.00250
 46 Pd    0.01675   -0.00085   -0.00958

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.367    32.367   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    145.633   145.633   1.3% ||
Hamiltonian:                                25.490     0.116   0.0% |
 Atomic:                                     6.413     5.515   0.0% |
  XC Correction:                             0.898     0.898   0.0% |
 Calculate atomic Hamiltonians:             12.491    12.491   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 6.401     6.401   0.1% |
LCAO initialization:                       103.324     0.297   0.0% |
 LCAO eigensolver:                           6.981     0.003   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.084     0.084   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.839     0.839   0.0% |
  Potential matrix:                          5.879     5.879   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                              94.885    94.885   0.8% |
 Set positions (LCAO WFS):                   1.161     0.259   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.635     0.635   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.053     0.053   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               11196.197   744.808   6.4% |--|
 Davidson:                                9025.585  1742.676  15.1% |-----|
  Apply H:                                 894.169   878.717   7.6% |--|
   HMM T:                                   15.452    15.452   0.1% |
  Subspace diag:                          1550.080     0.044   0.0% |
   calc_h_matrix:                         1148.658   255.021   2.2% ||
    Apply H:                               893.637   877.403   7.6% |--|
     HMM T:                                 16.234    16.234   0.1% |
   diagonalize:                             45.985    45.985   0.4% |
   rotate_psi:                             355.394   355.394   3.1% ||
  calc. matrices:                         3369.493  1589.664  13.8% |-----|
   Apply H:                               1779.828  1748.543  15.1% |-----|
    HMM T:                                  31.285    31.285   0.3% |
  diagonalize:                             782.187   782.187   6.8% |--|
  rotate_psi:                              686.980   686.980   5.9% |-|
 Density:                                  884.694     0.009   0.0% |
  Atomic density matrices:                   4.162     4.162   0.0% |
  Mix:                                     348.550   348.550   3.0% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          531.846   531.837   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              506.753     2.446   0.0% |
  Atomic:                                   73.838    54.340   0.5% |
   XC Correction:                           19.498    19.498   0.2% |
  Calculate atomic Hamiltonians:           292.461   292.461   2.5% ||
  Communicate:                               0.805     0.805   0.0% |
  Poisson:                                   1.263     1.263   0.0% |
  XC 3D grid:                              135.941   135.941   1.2% |
 Orthonormalize:                            34.356     0.004   0.0% |
  calc_s_matrix:                             6.159     6.159   0.1% |
  inverse-cholesky:                          0.901     0.901   0.0% |
  projections:                              18.486    18.486   0.2% |
  rotate_psi_s:                              8.806     8.806   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.650    54.650   0.5% |
-------------------------------------------------------------------
Total:                                             11558.412 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 00:05:28 2023
