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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 19:36:03 2023
Arch:   x86_64
Pid:    67716
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9864478.573103

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.87 MiB
  Calculator: 685.25 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:39:16  -175.155393
iter:   2 19:40:23  -163.487920  -1.29  -1.20
iter:   3 19:41:29  -159.177278  -1.57  -1.27
iter:   4 19:42:36  -201.120779  -0.76  -1.30
iter:   5 19:43:42  -151.303135  -0.86  -1.25
iter:   6 19:44:47  -140.124662  -1.71  -1.70
iter:   7 19:45:52  -136.959721  -2.14  -1.79
iter:   8 19:46:59  -135.497291  -2.11  -1.86
iter:   9 19:48:07  -135.146110  -2.23  -1.98
iter:  10 19:49:13  -135.470988c -2.73  -2.11
iter:  11 19:50:20  -135.273068c -3.12  -2.16
iter:  12 19:51:27  -134.862984  -3.33  -2.20
iter:  13 19:52:33  -134.739890  -3.01  -2.35
iter:  14 19:53:40  -134.711388c -3.50  -2.59
iter:  15 19:54:46  -134.678280c -4.01  -2.63
iter:  16 19:55:53  -134.678823c -4.00  -2.78
iter:  17 19:56:59  -135.013088c -3.55  -2.80
iter:  18 19:58:06  -134.646775  -3.89  -2.45
iter:  19 19:59:13  -134.645294  -4.49  -3.13
iter:  20 20:00:20  -134.644369c -5.39  -3.19
iter:  21 20:01:28  -134.642690c -4.88  -3.24
iter:  22 20:02:35  -134.642236c -4.97  -3.35
iter:  23 20:03:43  -134.642113c -5.32  -3.52
iter:  24 20:04:50  -134.642057c -5.72  -3.58
iter:  25 20:05:55  -134.641724c -6.27  -3.59
iter:  26 20:07:02  -134.641245c -5.83  -3.68
iter:  27 20:08:09  -134.641119c -6.12  -3.84
iter:  28 20:09:17  -134.641185c -6.60  -3.89
iter:  29 20:10:24  -134.641084c -6.23  -4.00c
iter:  30 20:11:32  -134.641212c -6.61  -4.04c
iter:  31 20:12:39  -134.641261c -7.00  -4.19c
iter:  32 20:13:47  -134.641246c -6.65  -4.07c
iter:  33 20:14:54  -134.641304c -7.07  -4.33c
iter:  34 20:16:01  -134.641341c -7.48c -4.64c

Converged after 34 iterations.

Dipole moment: (-157.617404, -0.242591, -0.026187) |e|*Ang

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

Kinetic:       -229.387844
Potential:      +27.163056
External:        +0.000000
XC:             +72.508158
Entropy (-ST):   -2.687871
Local:           -3.580774
--------------------------
Free energy:   -135.985276
Extrapolated:  -134.641341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46654    1.50915
  0   352     -0.45735    1.47430
  0   353     -0.44491    1.42471
  0   354     -0.42903    1.35751

  1   351     -0.40424    1.24500
  1   352     -0.38546    1.15492
  1   353     -0.37052    1.08129
  1   354     -0.34589    0.95836


Fermi level: -0.35423

No gap

Forces in eV/Ang:
  0 Pd    0.15699   -0.15135    0.34882
  1 Pd    0.19662   -0.12368    0.36546
  2 Au   -0.18632    0.13908   -0.51835
  3 Pd   -0.27768   -0.05374    0.05191
  4 Au    0.31356    0.15870   -0.57278
  5 Au   -0.02611   -0.25086   -0.77168
  6 Pd    0.07307    0.00663    0.00043
  7 Pd    0.19190   -0.12294    0.03195
  8 Pd   -0.21926    0.10215    0.25708
  9 Pd   -0.15041   -0.03287   -0.01845
 10 Pd    0.12528    0.08013    0.38494
 11 Au   -0.16079    0.10153    0.23411
 12 Pd   -0.08200   -0.06257   -0.23890
 13 Pd    0.22462    0.29458   -0.08992
 14 Pd    0.00401    0.01417   -0.07485
 15 Pd   -0.03820   -0.24541    0.01884
 16 Pd    0.13782    0.07840    0.25979
 17 Pd    0.02225   -0.11831    0.24836
 18 Pd   -0.15015    0.10048    0.17043
 19 Au   -0.06808    0.00968    0.44762
 20 Pd    0.03804    0.11221   -0.07574
 21 Pd    0.18789   -0.02389   -0.11279
 22 Pd    0.03353    0.15640   -0.43803
 23 Pd   -0.28081   -0.11689   -0.62111
 24 Pd   -0.01356   -0.04735    0.42142
 25 Pd    0.03051    0.01915    0.43873
 26 Pd   -0.01730    0.04594    0.17279
 27 Pd    0.00934    0.26013    0.08548
 28 Pd   -0.20372   -0.13376   -0.40331
 29 Pd    0.05612    0.15655   -0.20781
 30 Pd    0.12799   -0.08880   -0.30772
 31 Pd   -0.23809    0.06943   -0.12871
 32 Pd    0.11733    0.06767   -0.13476
 33 Pd    0.05169    0.01365    0.05761
 34 Pd   -0.25186   -0.06809   -0.05522
 35 Pd    0.16551   -0.00177    0.14564
 36 Au   -0.16879   -0.18454   -0.06692
 37 Pd   -0.07874   -0.04719   -0.25427
 38 Au    0.15673   -0.15116   -0.05625
 39 Pd    0.11951    0.21217   -0.23605
 40 Pd    0.11963   -0.19293    0.08649
 41 Pd    0.01085    0.03116    0.14320
 42 Pd    0.07481   -0.07666    0.33128
 43 Pd   -0.06759    0.14577    0.44133
 44 Pd   -0.07266   -0.19065   -0.09992
 45 Au   -0.14359    0.00675    0.40026
 46 Au    0.15285    0.10146   -0.10724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296585   -0.015135   10.034882    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095734    2.186277   10.036546    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.569474    4.044757   10.767552    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765153    1.826830   10.824578    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312242    3.680279   11.581495    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483089    1.440678   11.561605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980972    3.298631   12.458203    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.197669    1.087029   12.461355    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668588    2.941742   13.303255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880286    0.729594   13.275702    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395821    2.573099   14.135427    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.572027    0.376594   14.120344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067872    2.192388   14.892430    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303348    0.029458   14.907327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793321    1.833621   15.728221    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584287    4.006309   15.737590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499481    1.473603   16.581072    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283111    3.652577   16.579929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163464    1.109370   17.391523    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966857    3.298935   17.419242    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899131    0.744103   18.186293    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709302    2.929138   18.182588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591460    0.382081   18.969450    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355212    2.553396   18.951142    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869902    4.392555   10.042142    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669495    6.597850   10.043873    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176749    8.432733   10.836665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384227    6.255507   10.827934    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850886    8.048323   11.598443    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081684    5.878709   11.617992    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.576836    7.686378   12.427387    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745042    5.503555   12.445289    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292619    7.335584   13.264070    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490869    5.131537   13.283307    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948479    6.955567   14.091411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195030    4.763554   14.111497    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649565    6.577481   14.909628    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863385    4.392571   14.890893    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.398966    6.214378   15.730081    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190430    8.449356   15.712101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088035    5.843761   16.563742    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872343    8.064814   16.569413    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776333    5.488946   17.407608    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557278    7.709835   17.418613    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478434    5.111107   18.183874    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.266527    7.329491   18.233892    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.988951    6.972522   19.002529    ( 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 20:17:39  -140.558162  -1.41
iter:   2 20:18:46  -138.164621  -1.73  -1.88
iter:   3 20:19:52  -136.820167  -2.33  -2.03
iter:   4 20:21:00  -136.463177  -2.69  -2.07
iter:   5 20:22:07  -135.267735  -3.06  -2.14
iter:   6 20:23:14  -135.065757  -3.21  -2.48
iter:   7 20:24:21  -135.024553c -3.56  -2.65
iter:   8 20:25:28  -135.000236c -3.54  -2.76
iter:   9 20:26:35  -134.999480c -4.19  -2.96
iter:  10 20:27:43  -134.995914c -4.57  -3.01
iter:  11 20:28:50  -134.998013c -4.67  -3.10
iter:  12 20:29:57  -134.993637c -4.66  -3.12
iter:  13 20:31:04  -134.992862c -4.98  -3.26
iter:  14 20:32:11  -134.992194c -5.46  -3.40
iter:  15 20:33:18  -134.991206c -5.16  -3.51
iter:  16 20:34:25  -134.992135c -5.50  -3.66
iter:  17 20:35:32  -134.991048c -5.58  -3.64
iter:  18 20:36:39  -134.990820c -6.12  -3.85
iter:  19 20:37:46  -134.990749c -6.38  -3.88
iter:  20 20:38:53  -134.990655c -6.51  -4.02c
iter:  21 20:40:01  -134.990565c -6.57  -4.10c
iter:  22 20:41:08  -134.990618c -6.83  -4.20c
iter:  23 20:42:14  -134.990558c -7.09  -4.18c
iter:  24 20:43:22  -134.990527c -7.24  -4.27c
iter:  25 20:44:29  -134.990584c -7.21  -4.27c
iter:  26 20:45:36  -134.990557c -7.24  -4.34c
iter:  27 20:46:43  -134.990546c -7.44c -4.51c

Converged after 27 iterations.

Dipole moment: (-156.837030, -1.288841, -0.028205) |e|*Ang

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

Kinetic:       -234.350175
Potential:      +31.319950
External:        +0.000000
XC:             +72.919207
Entropy (-ST):   -2.682913
Local:           -3.538072
--------------------------
Free energy:   -136.332002
Extrapolated:  -134.990546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47455    1.51396
  0   352     -0.46401    1.47412
  0   353     -0.45209    1.42664
  0   354     -0.43905    1.37187

  1   351     -0.40644    1.22366
  1   352     -0.38922    1.14050
  1   353     -0.37521    1.07128
  1   354     -0.35330    0.96185


Fermi level: -0.36093

No gap

Forces in eV/Ang:
  0 Pd    0.19286   -0.08252    0.09613
  1 Pd    0.12926   -0.12854    0.17140
  2 Au    0.07054   -0.07382   -0.11612
  3 Pd   -0.03722   -0.03559    0.09788
  4 Au   -0.06633    0.06117   -0.22645
  5 Au   -0.10375    0.08807   -0.24083
  6 Pd   -0.04127    0.03418    0.06808
  7 Pd   -0.10264    0.08441    0.03861
  8 Pd    0.09298    0.02242   -0.10831
  9 Pd    0.05166   -0.00802   -0.03254
 10 Pd    0.00314    0.04607   -0.13389
 11 Au    0.07031   -0.00480   -0.12765
 12 Pd    0.03974    0.08503    0.02827
 13 Pd   -0.01639   -0.05702    0.00018
 14 Pd   -0.10685    0.06839    0.05672
 15 Pd   -0.04156   -0.04406   -0.00029
 16 Pd    0.04530   -0.07650   -0.09709
 17 Pd    0.14203    0.01404    0.11556
 18 Pd    0.05752   -0.03587    0.09706
 19 Au    0.00394   -0.01376    0.20059
 20 Pd   -0.05288    0.04184   -0.07351
 21 Pd   -0.04127    0.01228   -0.06394
 22 Pd   -0.02196    0.09272   -0.17803
 23 Pd   -0.13248   -0.05181   -0.23493
 24 Pd   -0.08508   -0.02829    0.20426
 25 Pd   -0.01118    0.05136    0.18684
 26 Pd    0.03426   -0.01159    0.02744
 27 Pd    0.06009    0.02267    0.04047
 28 Pd   -0.09515    0.01523   -0.15594
 29 Pd   -0.02667    0.08270   -0.15130
 30 Pd   -0.08213    0.02993    0.13784
 31 Pd   -0.06385    0.05702    0.02938
 32 Pd    0.01065   -0.05964    0.00629
 33 Pd    0.04508   -0.12508   -0.11377
 34 Pd   -0.07056    0.02068   -0.02599
 35 Pd    0.02850   -0.05632   -0.04046
 36 Au    0.01090    0.03247    0.05105
 37 Pd   -0.07717   -0.05214    0.05524
 38 Au    0.00997    0.09639    0.08030
 39 Pd    0.00744    0.01241    0.04798
 40 Pd    0.06120   -0.05515    0.11779
 41 Pd    0.02094   -0.06146   -0.03328
 42 Pd    0.06477   -0.07123    0.14497
 43 Pd    0.05238   -0.03146    0.13266
 44 Pd   -0.03867   -0.02089   -0.09550
 45 Au   -0.04310    0.02868    0.10130
 46 Au    0.05735    0.08920   -0.05195

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323832   -0.028575   10.054189    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115931    2.167714   10.065543    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574282    4.038542   10.742177    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.754659    1.821278   10.837819    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.310650    3.691226   11.541281    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.469665    1.446295   11.515398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977398    3.303011   12.466658    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188997    1.094899   12.466821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675482    2.946685   13.295259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883512    0.727903   13.271275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398862    2.580510   14.126964    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577347    0.378147   14.109464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071066    2.201611   14.890881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306069    0.028619   14.905446    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780151    1.842405   15.733674    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578323    3.995649   15.737952    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508018    1.465772   16.574526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301201    3.651815   16.599522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167422    1.107047   17.407170    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965904    3.297433   17.453599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893377    0.751668   18.175571    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708158    2.930156   18.172269    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589445    0.396893   18.938095    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332834    2.544496   18.908854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859061    4.388044   10.076400    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668754    6.604628   10.076337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180634    8.432267   10.843726    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391880    6.263825   10.834763    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834771    8.047382   11.570563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079563    5.892282   11.594824    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569357    7.688211   12.437974    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732083    5.512098   12.446210    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296423    7.329617   13.261998    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497554    5.116310   13.270413    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.934396    6.956691   14.087019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202069    4.756530   14.109560    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.647345    6.577605   14.914544    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852146    4.385104   14.892365    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.403519    6.223136   15.738852    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193882    8.455386   15.713057    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098159    5.832836   16.580184    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875170    8.057849   16.568315    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785951    5.478487   17.432603    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562346    7.709018   17.444410    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472100    5.104480   18.169913    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258141    7.333192   18.254930    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.999300    6.985734   18.993814    ( 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 20:48:22  -136.310542  -1.94
iter:   2 20:49:28  -136.033038  -2.27  -2.20
iter:   3 20:50:35  -135.963134c -2.84  -2.33
iter:   4 20:51:41  -135.210758  -3.28  -2.25
iter:   5 20:52:48  -135.121256  -3.94  -2.66
iter:   6 20:53:55  -135.107321c -3.96  -2.92
iter:   7 20:55:01  -135.101267c -4.39  -3.01
iter:   8 20:56:08  -135.099156c -4.35  -3.12
iter:   9 20:57:15  -135.098636c -4.80  -3.27
iter:  10 20:58:23  -135.106947c -4.90  -3.38
iter:  11 20:59:29  -135.099268c -5.07  -3.19
iter:  12 21:00:36  -135.097392c -5.27  -3.45
iter:  13 21:01:42  -135.097670c -5.55  -3.67
iter:  14 21:02:49  -135.097405c -6.00  -3.72
iter:  15 21:03:56  -135.097293c -6.07  -3.83
iter:  16 21:05:03  -135.097366c -5.88  -3.94
iter:  17 21:06:10  -135.097362c -6.26  -3.90
iter:  18 21:07:17  -135.097007c -6.51  -3.96
iter:  19 21:08:23  -135.097029c -6.91  -4.27c
iter:  20 21:09:29  -135.096986c -6.78  -4.30c
iter:  21 21:10:35  -135.096990c -7.17  -4.44c
iter:  22 21:11:41  -135.096995c -7.34  -4.54c
iter:  23 21:12:49  -135.097032c -7.51c -4.59c

Converged after 23 iterations.

Dipole moment: (-156.127740, -0.609254, -0.027504) |e|*Ang

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

Kinetic:       -233.742177
Potential:      +30.677939
External:        +0.000000
XC:             +72.858519
Entropy (-ST):   -2.669731
Local:           -3.556448
--------------------------
Free energy:   -136.431898
Extrapolated:  -135.097032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48205    1.51199
  0   352     -0.47189    1.47351
  0   353     -0.46093    1.42993
  0   354     -0.44639    1.36886

  1   351     -0.41363    1.21964
  1   352     -0.39630    1.13579
  1   353     -0.38028    1.05649
  1   354     -0.35950    0.95269


Fermi level: -0.36897

No gap

Forces in eV/Ang:
  0 Pd    0.11234   -0.03408    0.03049
  1 Pd    0.04980   -0.07865    0.04157
  2 Au    0.01316   -0.00581   -0.07506
  3 Pd    0.05351    0.00649    0.03997
  4 Au   -0.02845    0.00593   -0.12817
  5 Au   -0.02053    0.00828   -0.11706
  6 Pd   -0.07226    0.03016    0.09585
  7 Pd   -0.11855    0.07264    0.07411
  8 Pd    0.06335    0.00043   -0.09066
  9 Pd    0.03636    0.01642    0.03515
 10 Pd    0.00648    0.00522   -0.13749
 11 Au    0.00543    0.02137   -0.12390
 12 Pd   -0.00242    0.00763    0.09764
 13 Pd   -0.01605   -0.04758    0.03872
 14 Pd   -0.00706   -0.00371   -0.03799
 15 Pd    0.03286    0.04318   -0.07149
 16 Pd    0.00615   -0.07777   -0.29354
 17 Pd    0.07989    0.05854   -0.05272
 18 Pd    0.06528   -0.05861    0.01962
 19 Au    0.00012    0.02358    0.13300
 20 Pd   -0.03553   -0.03058   -0.00835
 21 Pd   -0.09445    0.00152   -0.01812
 22 Pd   -0.06426    0.03780   -0.03400
 23 Pd   -0.04056   -0.00003   -0.00468
 24 Pd   -0.04184   -0.02588    0.06162
 25 Pd    0.01350    0.01886    0.05833
 26 Pd    0.02625   -0.03287   -0.00950
 27 Pd    0.00580   -0.04004    0.00136
 28 Pd   -0.00444    0.05719   -0.04585
 29 Pd   -0.04776    0.01019   -0.07444
 30 Pd   -0.06910    0.06400    0.16148
 31 Pd    0.01669    0.01689    0.12420
 32 Pd   -0.04823   -0.03517    0.05537
 33 Pd   -0.00003   -0.02180   -0.02512
 34 Pd    0.02978    0.01496    0.00233
 35 Pd   -0.07220    0.01132   -0.04832
 36 Au    0.02836   -0.03612    0.07095
 37 Pd    0.02079    0.03079    0.11038
 38 Au    0.00827    0.00821    0.00158
 39 Pd   -0.02465   -0.04248    0.05863
 40 Pd    0.00223    0.00781    0.06024
 41 Pd    0.02802   -0.03852   -0.14568
 42 Pd    0.02246   -0.01575    0.03535
 43 Pd    0.03355   -0.06004    0.03049
 44 Pd    0.00799    0.02672   -0.03983
 45 Au    0.03604    0.00108    0.04906
 46 Au    0.00614    0.07901    0.00920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354831   -0.041705   10.072192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134984    2.146021   10.089561    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575522    4.037128   10.712258    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.754287    1.819135   10.850277    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.310325    3.699109   11.496182    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460494    1.446160   11.466502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965925    3.309569   12.484895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170077    1.107486   12.480945    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684792    2.950358   13.281870    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888179    0.729216   13.274523    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403010    2.585622   14.108123    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.578001    0.383593   14.089430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070807    2.205714   14.901605    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308120    0.025396   14.909238    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773602    1.845736   15.729021    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580280    3.994110   15.727437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514610    1.451748   16.530711    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321364    3.658687   16.603395    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176832    1.098600   17.419299    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.964501    3.300560   17.495102    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886089    0.751842   18.168656    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696028    2.930458   18.163471    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579259    0.411245   18.913160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313018    2.539003   18.881074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847898    4.381477   10.106537    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670968    6.610647   10.105474    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186025    8.427726   10.847825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396120    6.265082   10.839120    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824272    8.053741   11.545790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072199    5.901887   11.570581    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557553    7.697452   12.462539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725629    5.519312   12.463691    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292392    7.322740   13.267588    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501131    5.106783   13.262017    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.929270    6.958434   14.084704    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196446    4.755289   14.103530    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.648226    6.569358   14.926473    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849432    4.385979   14.906078    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.409046    6.225804   15.741933    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193347    8.454592   15.718900    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104544    5.826554   16.597610    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880811    8.049492   16.547687    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794550    5.470535   17.453476    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568598    7.701664   17.466525    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469576    5.102933   18.156453    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.257988    7.335012   18.277276    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.006876    7.004903   18.989958    ( 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 21:14:27  -135.418866  -2.00
iter:   2 21:15:34  -137.381050  -2.61  -2.55
iter:   3 21:16:41  -135.240971  -2.99  -2.10
iter:   4 21:17:47  -135.180018  -3.59  -2.78
iter:   5 21:18:54  -135.171579c -4.08  -2.96
iter:   6 21:20:00  -135.168253c -4.28  -3.04
iter:   7 21:21:06  -135.165567c -4.37  -3.14
iter:   8 21:22:11  -135.166267c -4.63  -3.31
iter:   9 21:23:16  -135.170828c -4.91  -3.40
iter:  10 21:24:23  -135.163912c -5.10  -3.26
iter:  11 21:25:48  -135.163812c -5.33  -3.61
iter:  12 21:26:55  -135.163507c -5.43  -3.67
iter:  13 21:28:03  -135.163376c -5.84  -3.78
iter:  14 21:29:10  -135.163309c -6.00  -3.88
iter:  15 21:30:18  -135.163634c -6.04  -4.01c
iter:  16 21:31:25  -135.163140c -6.25  -3.82
iter:  17 21:32:32  -135.163140c -6.59  -4.23c
iter:  18 21:33:39  -135.163106c -6.87  -4.27c
iter:  19 21:34:46  -135.163119c -6.87  -4.35c
iter:  20 21:35:52  -135.163153c -7.04  -4.43c
iter:  21 21:36:59  -135.163172c -7.25  -4.50c
iter:  22 21:38:06  -135.163178c -7.57c -4.45c

Converged after 22 iterations.

Dipole moment: (-155.666535, 0.229199, -0.027987) |e|*Ang

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

Kinetic:       -234.020724
Potential:      +30.798239
External:        +0.000000
XC:             +72.922964
Entropy (-ST):   -2.653717
Local:           -3.536799
--------------------------
Free energy:   -136.490037
Extrapolated:  -135.163178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49465    1.51942
  0   352     -0.48132    1.46909
  0   353     -0.47070    1.42667
  0   354     -0.45587    1.36416

  1   351     -0.42467    1.22189
  1   352     -0.40616    1.13232
  1   353     -0.38794    1.04199
  1   354     -0.36889    0.94680


Fermi level: -0.37954

No gap

Forces in eV/Ang:
  0 Pd    0.01512   -0.00307    0.00464
  1 Pd   -0.01022   -0.02802   -0.02586
  2 Au   -0.01656    0.03340   -0.01181
  3 Pd    0.06028    0.04992   -0.00061
  4 Au   -0.02067   -0.04453   -0.04058
  5 Au    0.06537   -0.01513   -0.03976
  6 Pd   -0.04801    0.00800    0.09364
  7 Pd   -0.03155    0.01495    0.05343
  8 Pd    0.00814    0.01951   -0.05555
  9 Pd   -0.06301    0.01379    0.04433
 10 Pd    0.00787    0.00203   -0.11251
 11 Au   -0.01495   -0.00912   -0.12753
 12 Pd   -0.00899   -0.01414    0.11868
 13 Pd   -0.00708   -0.04488    0.04975
 14 Pd    0.02410   -0.00621   -0.03332
 15 Pd    0.07100    0.01021   -0.04940
 16 Pd    0.00909    0.01521   -0.11244
 17 Pd   -0.01390   -0.00960   -0.09343
 18 Pd   -0.01706   -0.01078   -0.01639
 19 Au   -0.01835    0.02196    0.04654
 20 Pd    0.00523   -0.04178    0.01090
 21 Pd   -0.02700   -0.02484   -0.04287
 22 Pd   -0.04452    0.01008   -0.03649
 23 Pd    0.00143    0.00296   -0.00583
 24 Pd    0.00823   -0.01572   -0.00688
 25 Pd    0.03137    0.00179    0.00200
 26 Pd    0.01034   -0.02361    0.03003
 27 Pd   -0.06094   -0.05089    0.00225
 28 Pd    0.04776    0.01888    0.03991
 29 Pd   -0.01148   -0.02553    0.03083
 30 Pd   -0.00403    0.03357    0.06795
 31 Pd    0.03119   -0.01594    0.07748
 32 Pd   -0.04364    0.03820    0.03216
 33 Pd   -0.02948    0.03740   -0.03330
 34 Pd    0.02836   -0.00677   -0.00274
 35 Pd   -0.04696    0.04043   -0.03705
 36 Au    0.04924    0.00321    0.06270
 37 Pd    0.01281    0.01842    0.11652
 38 Au    0.01429   -0.01052    0.00709
 39 Pd   -0.01554   -0.06994    0.03533
 40 Pd   -0.01331    0.05031    0.01205
 41 Pd    0.00102   -0.00815   -0.07938
 42 Pd   -0.03392    0.04054   -0.00938
 43 Pd   -0.00151   -0.02144   -0.02364
 44 Pd    0.04379    0.01089    0.00800
 45 Au    0.04996   -0.04111    0.00357
 46 Au    0.00414    0.04566    0.01693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370071   -0.048320   10.081935    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142597    2.132979   10.098386    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573823    4.040716   10.696938    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759744    1.824351   10.855862    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308074    3.697382   11.470222    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464767    1.444267   11.437982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956014    3.313119   12.503945    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160066    1.113711   12.492945    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688782    2.955211   13.270206    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880678    0.731035   13.280601    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406081    2.588785   14.087526    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576558    0.384268   14.065523    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069825    2.206265   14.919682    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308857    0.019149   14.916448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772919    1.847363   15.724025    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589401    3.992391   15.718124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519510    1.449231   16.503978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327790    3.658513   16.595780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177016    1.094924   17.423433    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961213    3.304130   17.519525    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884087    0.747837   18.166249    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689695    2.927190   18.153084    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570310    0.419404   18.894771    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.303323    2.536046   18.863640    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844257    4.376697   10.120652    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675831    6.613687   10.120302    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189447    8.423392   10.854865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390134    6.260687   10.842038    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824706    8.057321   11.538822    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068588    5.903704   11.563979    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553127    7.704436   12.478978    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725224    5.520667   12.478499    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286419    7.325479   13.272613    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499312    5.106871   13.253122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.928543    6.957911   14.082766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190375    4.759297   14.097008    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.654340    6.567224   14.938808    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848211    4.387216   14.925097    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.413730    6.226138   15.745122    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192077    8.446467   15.724668    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106515    5.829370   16.606874    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882892    8.045122   16.531858    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793959    5.472042   17.462971    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570642    7.697198   17.474841    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473641    5.102231   18.151365    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.262883    7.330450   18.288417    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.011713    7.018715   18.989410    ( 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 21:39:44  -135.320834  -2.36
iter:   2 21:40:51  -135.623317  -3.03  -2.66
iter:   3 21:41:58  -135.464098c -3.31  -2.42
iter:   4 21:43:05  -135.206328  -3.85  -2.51
iter:   5 21:44:13  -135.195432c -4.45  -3.03
iter:   6 21:45:20  -135.192717c -4.63  -3.17
iter:   7 21:46:27  -135.191447c -4.69  -3.29
iter:   8 21:47:34  -135.191573c -4.97  -3.47
iter:   9 21:48:41  -135.190851c -5.21  -3.59
iter:  10 21:49:49  -135.192150c -5.55  -3.71
iter:  11 21:50:55  -135.190339c -5.50  -3.54
iter:  12 21:52:03  -135.190125c -5.95  -3.90
iter:  13 21:53:11  -135.190014c -6.10  -4.01c
iter:  14 21:54:20  -135.189943c -6.34  -4.16c
iter:  15 21:55:28  -135.189891c -6.52  -4.24c
iter:  16 21:56:35  -135.189933c -6.86  -4.30c
iter:  17 21:57:42  -135.189943c -7.15  -4.34c
iter:  18 21:58:48  -135.189951c -7.09  -4.28c
iter:  19 21:59:55  -135.189999c -7.30  -4.47c
iter:  20 22:01:03  -135.190014c -7.38  -4.57c
iter:  21 22:02:07  -135.190010c -7.81c -4.63c

Converged after 21 iterations.

Dipole moment: (-155.281526, 0.951458, -0.027673) |e|*Ang

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

Kinetic:       -234.037942
Potential:      +30.794975
External:        +0.000000
XC:             +72.892685
Entropy (-ST):   -2.643650
Local:           -3.517903
--------------------------
Free energy:   -136.511835
Extrapolated:  -135.190010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50469    1.53104
  0   352     -0.48693    1.46433
  0   353     -0.47622    1.42128
  0   354     -0.46166    1.35964

  1   351     -0.43169    1.22281
  1   352     -0.41266    1.13072
  1   353     -0.39307    1.03348
  1   354     -0.37562    0.94628


Fermi level: -0.38637

No gap

Forces in eV/Ang:
  0 Pd   -0.02308    0.00125   -0.02254
  1 Pd   -0.01620    0.00679   -0.02706
  2 Au   -0.01262    0.00973    0.01160
  3 Pd    0.01904    0.02999   -0.00383
  4 Au    0.00349   -0.04113    0.00626
  5 Au    0.06076    0.00211   -0.00786
  6 Pd   -0.01254   -0.01098    0.03080
  7 Pd    0.03341   -0.00926    0.01134
  8 Pd   -0.02678    0.00555    0.00156
  9 Pd   -0.05522    0.02023    0.03110
 10 Pd   -0.00232   -0.00940   -0.05765
 11 Au   -0.02937    0.01440   -0.04191
 12 Pd   -0.01417   -0.01763    0.06817
 13 Pd   -0.01323    0.00166    0.02966
 14 Pd    0.03173   -0.02237   -0.02895
 15 Pd    0.04205    0.00570   -0.02521
 16 Pd   -0.01709    0.01998   -0.02312
 17 Pd   -0.03551   -0.01555   -0.07903
 18 Pd   -0.02574   -0.00754   -0.00808
 19 Au   -0.03390    0.00863    0.00720
 20 Pd   -0.00777   -0.00275   -0.00239
 21 Pd    0.01057    0.00608   -0.04671
 22 Pd    0.00418   -0.00575   -0.02331
 23 Pd    0.02188    0.00758    0.01137
 24 Pd    0.01425   -0.00095   -0.01790
 25 Pd    0.00979    0.00340   -0.02784
 26 Pd    0.00882   -0.00578    0.03027
 27 Pd   -0.03069   -0.02552    0.00064
 28 Pd    0.03904   -0.00697    0.06011
 29 Pd    0.00226   -0.04107    0.07246
 30 Pd    0.03612   -0.00961   -0.02040
 31 Pd    0.01403   -0.02185    0.02167
 32 Pd   -0.02188    0.03305    0.00415
 33 Pd   -0.01914    0.05030   -0.00687
 34 Pd    0.01910   -0.01182   -0.00306
 35 Pd   -0.01711    0.02901   -0.00924
 36 Au    0.02549    0.00765    0.01860
 37 Pd    0.00889    0.00767    0.06392
 38 Au    0.01263   -0.03225   -0.00179
 39 Pd    0.00352   -0.03077    0.01668
 40 Pd   -0.02648    0.01855   -0.01818
 41 Pd   -0.00397    0.04165   -0.03686
 42 Pd   -0.01971    0.02527   -0.02154
 43 Pd   -0.00643    0.01590   -0.02612
 44 Pd    0.02731   -0.01078    0.02490
 45 Au    0.01662   -0.03561   -0.00584
 46 Au    0.01116    0.00630    0.03271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370722   -0.049587   10.080885    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142369    2.130999   10.097017    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.572561    4.041974   10.695704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763239    1.828875   10.856837    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.307384    3.692072   11.465935    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472572    1.444990   11.431652    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952377    3.312547   12.511499    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161671    1.114278   12.496648    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686912    2.956725   13.267457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872973    0.733903   13.285424    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406185    2.588293   14.075483    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.573189    0.386082   14.055134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068181    2.204677   14.931839    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306947    0.017609   14.921542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776210    1.845164   15.719885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596081    3.992923   15.713276    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518270    1.450718   16.495387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325241    3.656817   16.584827    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174376    1.092972   17.423463    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956493    3.305759   17.525262    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882397    0.746880   18.165223    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689405    2.927507   18.145227    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569101    0.420414   18.888258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304010    2.536361   18.861596    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844943    4.375645   10.121461    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677798    6.614904   10.119858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191370    8.421782   10.859789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385593    6.256513   10.842729    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829406    8.057352   11.544783    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067997    5.899116   11.571321    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556254    7.704740   12.480465    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726871    5.518394   12.484171    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282526    7.329650   13.274235    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496784    5.112500   13.250060    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.930773    6.956545   14.081983    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187075    4.763333   14.094306    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.658858    6.568168   14.943654    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848829    4.388202   14.937056    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.415988    6.222835   15.745928    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192180    8.441006   15.728338    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103706    5.832107   16.606749    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882878    8.049220   16.524035    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791676    5.475156   17.462297    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570579    7.698038   17.473195    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477643    5.100897   18.153195    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.265771    7.325353   18.289698    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.014070    7.022285   18.993293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:03:41  -135.314300  -2.95
iter:   2 22:04:49  -135.847013  -3.16  -2.70
iter:   3 22:05:54  -135.393920  -3.39  -2.33
iter:   4 22:07:00  -135.207112  -4.13  -2.59
iter:   5 22:08:06  -135.202544c -5.01  -3.21
iter:   6 22:09:11  -135.201126c -5.10  -3.37
iter:   7 22:10:17  -135.200582c -5.21  -3.53
iter:   8 22:11:23  -135.200700c -5.54  -3.72
iter:   9 22:12:29  -135.200488c -5.86  -3.82
iter:  10 22:13:34  -135.200467c -5.81  -3.94
iter:  11 22:14:40  -135.200416c -6.36  -3.97
iter:  12 22:15:46  -135.200134c -6.44  -3.98
iter:  13 22:16:51  -135.200063c -6.74  -4.24c
iter:  14 22:17:56  -135.200045c -6.89  -4.41c
iter:  15 22:19:02  -135.200025c -7.02  -4.54c
iter:  16 22:20:09  -135.200056c -7.36  -4.65c
iter:  17 22:21:14  -135.200081c -7.54c -4.69c

Converged after 17 iterations.

Dipole moment: (-155.109184, 1.231458, -0.027470) |e|*Ang

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

Kinetic:       -233.488457
Potential:      +30.303983
External:        +0.000000
XC:             +72.826368
Entropy (-ST):   -2.642368
Local:           -3.520791
--------------------------
Free energy:   -136.521265
Extrapolated:  -135.200081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50682    1.53869
  0   352     -0.48643    1.46238
  0   353     -0.47600    1.42042
  0   354     -0.46143    1.35865

  1   351     -0.43174    1.22309
  1   352     -0.41298    1.13230
  1   353     -0.39255    1.03091
  1   354     -0.37621    0.94929


Fermi level: -0.38636

No gap

Forces in eV/Ang:
  0 Pd    0.00349   -0.00740   -0.00990
  1 Pd    0.00357   -0.00283    0.00035
  2 Au   -0.00961    0.00308    0.01680
  3 Pd    0.00082    0.00049    0.01882
  4 Au    0.00856   -0.00830    0.01356
  5 Au    0.01769   -0.00007   -0.00269
  6 Pd    0.00160   -0.00523    0.01244
  7 Pd    0.02929   -0.01551   -0.00488
  8 Pd   -0.01984    0.01174    0.00355
  9 Pd   -0.02439    0.00849    0.01072
 10 Pd   -0.00450   -0.00194   -0.03616
 11 Au   -0.00119    0.00538   -0.01681
 12 Pd   -0.00620   -0.00289    0.02376
 13 Pd   -0.00811    0.00872    0.00066
 14 Pd   -0.00064    0.00233   -0.00896
 15 Pd    0.01326    0.00542   -0.02190
 16 Pd   -0.00727    0.01808   -0.01130
 17 Pd   -0.02781   -0.02106   -0.03578
 18 Pd   -0.01785   -0.01023    0.00639
 19 Au   -0.02304    0.00295   -0.00338
 20 Pd   -0.00749    0.00539   -0.01473
 21 Pd    0.00850    0.00823   -0.04974
 22 Pd    0.01015    0.00323   -0.03152
 23 Pd    0.01375    0.00304   -0.02051
 24 Pd    0.00293    0.00342    0.01358
 25 Pd   -0.00395   -0.00022   -0.00483
 26 Pd    0.00754   -0.00171    0.03202
 27 Pd    0.00503   -0.00689    0.00392
 28 Pd    0.01241   -0.00421    0.03753
 29 Pd   -0.00064   -0.02191    0.05425
 30 Pd    0.01917   -0.00167   -0.02345
 31 Pd    0.00371   -0.01390    0.00041
 32 Pd   -0.00127    0.01399    0.00529
 33 Pd   -0.00398    0.01440   -0.00394
 34 Pd    0.00362   -0.00318    0.00250
 35 Pd    0.00065    0.00124   -0.00763
 36 Au    0.00042    0.01303   -0.01135
 37 Pd    0.00027   -0.00546    0.02433
 38 Au   -0.00193   -0.00840   -0.00001
 39 Pd   -0.00350   -0.01151    0.00729
 40 Pd   -0.00328    0.00870    0.00570
 41 Pd   -0.01030    0.01789   -0.00227
 42 Pd   -0.00679    0.01482   -0.01286
 43 Pd    0.00506    0.00584   -0.01430
 44 Pd    0.01144   -0.00835   -0.00047
 45 Au    0.00412   -0.02208   -0.00764
 46 Au    0.01166    0.00117   -0.00586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374280   -0.052433   10.080226    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144285    2.127612   10.098119    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.570474    4.043177   10.695747    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765537    1.831227   10.861474    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308039    3.688585   11.462550    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478727    1.445290   11.424454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949672    3.312062   12.519294    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165315    1.113121   12.499049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683791    2.959888   13.264997    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.865341    0.736740   13.289908    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405832    2.588242   14.061357    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.571702    0.387899   14.044691    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066449    2.203854   14.943165    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304777    0.017444   14.924624    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777032    1.845007   15.716114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602008    3.994022   15.706243    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517207    1.453491   16.485347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320970    3.652917   16.573607    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170829    1.089656   17.425340    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.950382    3.307383   17.530749    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879924    0.746920   18.161840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689431    2.928726   18.132328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568989    0.422657   18.877788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305054    2.536570   18.854883    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844889    4.375096   10.126420    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678460    6.615887   10.121206    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193996    8.420187   10.867926    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384220    6.253073   10.844076    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833152    8.057391   11.552136    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066937    5.894035   11.581954    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559690    7.705753   12.480026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728049    5.515510   12.488810    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279906    7.333613   13.276636    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495030    5.116753   13.246860    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.932191    6.955546   14.081855    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184903    4.765481   14.090895    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.661519    6.570381   14.945437    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848936    4.387850   14.948636    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.417110    6.220406   15.746760    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191363    8.435844   15.732061    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102415    5.834870   16.609273    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881547    8.053045   16.518001    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789846    5.478802   17.461387    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571946    7.698472   17.471486    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481541    5.098981   18.152838    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268228    7.319189   18.290603    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.017658    7.026003   18.993681    ( 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 22:22:50  -135.632137  -2.86
iter:   2 22:23:55  -140.737959  -2.43  -2.46
iter:   3 22:25:01  -135.221425  -2.83  -1.90
iter:   4 22:26:06  -135.223611  -3.81  -3.11
iter:   5 22:27:12  -135.210690c -4.74  -3.08
iter:   6 22:28:18  -135.206534c -5.06  -3.28
iter:   7 22:29:23  -135.205988c -5.45  -3.49
iter:   8 22:30:28  -135.205865c -5.35  -3.58
iter:   9 22:31:34  -135.205816c -5.62  -3.74
iter:  10 22:32:40  -135.205493c -6.22  -3.78
iter:  11 22:33:44  -135.205290c -5.87  -3.91
iter:  12 22:34:46  -135.205157c -6.22  -4.13c
iter:  13 22:35:51  -135.205106c -6.73  -4.32c
iter:  14 22:36:57  -135.205048c -6.80  -4.37c
iter:  15 22:38:04  -135.205020c -7.06  -4.53c
iter:  16 22:39:09  -135.205046c -7.32  -4.66c
iter:  17 22:40:15  -135.205060c -7.59c -4.69c

Converged after 17 iterations.

Dipole moment: (-154.769122, 1.507631, -0.029788) |e|*Ang

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

Kinetic:       -232.268515
Potential:      +29.283293
External:        +0.000000
XC:             +72.623108
Entropy (-ST):   -2.639890
Local:           -3.523001
--------------------------
Free energy:   -136.525005
Extrapolated:  -135.205060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50938    1.54633
  0   352     -0.48606    1.45936
  0   353     -0.47590    1.41837
  0   354     -0.46180    1.35855

  1   351     -0.43243    1.22446
  1   352     -0.41400    1.13537
  1   353     -0.39235    1.02794
  1   354     -0.37712    0.95185


Fermi level: -0.38676

No gap

Forces in eV/Ang:
  0 Pd    0.01417   -0.00925   -0.01205
  1 Pd    0.01399    0.00037    0.00689
  2 Au    0.00699   -0.00660    0.01021
  3 Pd   -0.00901   -0.01969    0.01757
  4 Au    0.00784    0.00507    0.00778
  5 Au   -0.00692   -0.00115   -0.00344
  6 Pd    0.00862   -0.00624    0.00189
  7 Pd    0.01132   -0.00686   -0.00755
  8 Pd   -0.00841   -0.00263    0.02078
  9 Pd    0.01766   -0.00366    0.01865
 10 Pd   -0.00166   -0.00260    0.00152
 11 Au    0.00239    0.00799    0.01964
 12 Pd   -0.00699   -0.00428   -0.01798
 13 Pd    0.00239    0.01487   -0.01470
 14 Pd   -0.01336    0.00433   -0.00020
 15 Pd   -0.01666    0.01096   -0.01259
 16 Pd   -0.00388    0.00254   -0.00273
 17 Pd   -0.00835   -0.00563   -0.00400
 18 Pd   -0.00750   -0.00969    0.01575
 19 Au   -0.01265   -0.00019   -0.00269
 20 Pd   -0.00287    0.01271   -0.00552
 21 Pd    0.00528    0.01113   -0.02106
 22 Pd    0.01275    0.01016   -0.01215
 23 Pd    0.00380    0.00157   -0.01078
 24 Pd   -0.01040    0.00319    0.01415
 25 Pd   -0.01183   -0.00120   -0.00103
 26 Pd    0.01086   -0.00741    0.01024
 27 Pd    0.02712    0.00464   -0.00138
 28 Pd   -0.00807   -0.00890    0.01249
 29 Pd    0.00356    0.00285    0.02562
 30 Pd    0.00622   -0.00176   -0.01802
 31 Pd   -0.00556    0.00454   -0.00268
 32 Pd    0.00812   -0.01075    0.01609
 33 Pd    0.01003   -0.00091    0.00726
 34 Pd   -0.00632    0.00361    0.01979
 35 Pd    0.00847   -0.01122    0.02320
 36 Au   -0.01766    0.01109   -0.02097
 37 Pd   -0.00559    0.00078   -0.01032
 38 Au   -0.00800    0.00634   -0.00812
 39 Pd   -0.00821    0.01279   -0.00281
 40 Pd   -0.00274   -0.01513    0.00057
 41 Pd    0.00042    0.00794    0.00485
 42 Pd    0.01464    0.00137   -0.00586
 43 Pd   -0.00125    0.00065   -0.00374
 44 Pd   -0.01081   -0.00666   -0.00412
 45 Au   -0.00489   -0.00326    0.00471
 46 Au    0.01006    0.00218   -0.00801

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.381    32.381   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.946   135.946   1.2% |
Hamiltonian:                                21.804     0.099   0.0% |
 Atomic:                                     3.733     2.775   0.0% |
  XC Correction:                             0.958     0.958   0.0% |
 Calculate atomic Hamiltonians:             12.497    12.497   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.418     5.418   0.0% |
LCAO initialization:                       109.371     0.385   0.0% |
 LCAO eigensolver:                           6.434     0.001   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.408     0.408   0.0% |
  Potential matrix:                          5.888     5.888   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                             101.119   101.119   0.9% |
 Set positions (LCAO WFS):                   1.432     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.805     0.805   0.0% |
  ST tci:                                    0.260     0.260   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               10720.685   656.622   5.9% |-|
 Davidson:                                8739.518  1715.155  15.5% |-----|
  Apply H:                                 871.010   854.047   7.7% |--|
   HMM T:                                   16.963    16.963   0.2% |
  Subspace diag:                          1490.061     0.041   0.0% |
   calc_h_matrix:                         1095.405   244.811   2.2% ||
    Apply H:                               850.594   833.269   7.5% |--|
     HMM T:                                 17.326    17.326   0.2% |
   diagonalize:                             25.903    25.903   0.2% |
   rotate_psi:                             368.711   368.711   3.3% ||
  calc. matrices:                         3189.719  1477.408  13.3% |----|
   Apply H:                               1712.311  1678.581  15.2% |-----|
    HMM T:                                  33.730    33.730   0.3% |
  diagonalize:                             738.786   738.786   6.7% |--|
  rotate_psi:                              734.787   734.787   6.6% |--|
 Density:                                  816.372     0.009   0.0% |
  Atomic density matrices:                   2.047     2.047   0.0% |
  Mix:                                     343.253   343.253   3.1% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          470.928   470.919   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              476.453     2.324   0.0% |
  Atomic:                                   75.932    54.674   0.5% |
   XC Correction:                           21.258    21.258   0.2% |
  Calculate atomic Hamiltonians:           277.766   277.766   2.5% ||
  Communicate:                               0.213     0.213   0.0% |
  Poisson:                                   1.186     1.186   0.0% |
  XC 3D grid:                              119.033   119.033   1.1% |
 Orthonormalize:                            31.719     0.003   0.0% |
  calc_s_matrix:                             5.208     5.208   0.0% |
  inverse-cholesky:                          0.609     0.609   0.0% |
  projections:                              17.551    17.551   0.2% |
  rotate_psi_s:                              8.348     8.348   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.576    49.576   0.4% |
-------------------------------------------------------------------
Total:                                             11070.417 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 22:40:33 2023
