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

User:   lacmarco@node497.cluster
Date:   Wed Mar 22 15:46:55 2023
Arch:   x86_64
Pid:    19208
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.61 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                APd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     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 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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 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 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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:51:00  -174.975879
iter:   2 15:52:27  -162.541641  -1.30  -1.20
iter:   3 15:53:53  -158.370002  -1.54  -1.27
iter:   4 15:55:20  -197.996499  -0.80  -1.30
iter:   5 15:56:47  -152.081281  -0.84  -1.25
iter:   6 15:58:15  -140.849378  -1.74  -1.69
iter:   7 15:59:43  -137.115032  -1.98  -1.79
iter:   8 16:01:12  -137.175792  -2.31  -1.84
iter:   9 16:02:40  -135.588702  -2.07  -1.91
iter:  10 16:04:08  -134.938437  -2.68  -2.04
iter:  11 16:05:35  -134.858269  -3.06  -2.13
iter:  12 16:07:03  -134.654734c -3.14  -2.19
iter:  13 16:08:31  -134.615068c -3.17  -2.29
iter:  14 16:09:59  -134.546315c -3.20  -2.44
iter:  15 16:11:27  -134.492735c -3.61  -2.53
iter:  16 16:12:54  -134.456886c -3.49  -2.70
iter:  17 16:14:21  -134.456717c -4.24  -2.87
iter:  18 16:15:49  -134.454240c -4.25  -2.91
iter:  19 16:17:18  -134.445018c -4.72  -2.96
iter:  20 16:18:45  -134.446500c -4.80  -3.10
iter:  21 16:20:15  -134.444929c -4.89  -3.15
iter:  22 16:21:46  -134.443930c -4.95  -3.28
iter:  23 16:23:16  -134.443819c -5.70  -3.52
iter:  24 16:24:47  -134.443856c -5.63  -3.64
iter:  25 16:26:19  -134.443570c -5.62  -3.72
iter:  26 16:27:51  -134.443437c -6.60  -3.93
iter:  27 16:29:24  -134.443425c -6.40  -4.02c
iter:  28 16:30:57  -134.443446c -6.52  -4.08c
iter:  29 16:32:29  -134.443451c -7.01  -4.18c
iter:  30 16:34:02  -134.443519c -7.08  -4.30c
iter:  31 16:35:35  -134.443517c -7.33  -4.35c
iter:  32 16:37:08  -134.443535c -7.59c -4.45c

Converged after 32 iterations.

Dipole moment: (-158.556700, -1.408758, 0.007971) |e|*Ang

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

Kinetic:       -230.827140
Potential:      +32.267146
External:        +0.000000
XC:             +68.765822
Entropy (-ST):   -2.609202
Local:           -3.344761
--------------------------
Free energy:   -135.748136
Extrapolated:  -134.443535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48421    1.46349
  0   350     -0.47291    1.41800
  0   351     -0.45812    1.35510
  0   352     -0.42261    1.19136

  1   349     -0.44171    1.28142
  1   350     -0.41366    1.14788
  1   351     -0.39724    1.06681
  1   352     -0.37730    0.96721


Fermi level: -0.38386

No gap

Forces in eV/Ang:
  0 Pd    0.06009   -0.22516    0.31786
  1 Au    0.05843   -0.00407   -0.01896
  2 Au    0.00559    0.10729   -0.40957
  3 Pd   -0.10258   -0.09126    0.04713
  4 Pd    0.09946    0.23209   -0.15190
  5 Au    0.05855   -0.07830   -0.74790
  6 Pd    0.03438    0.16676   -0.06332
  7 Pd    0.00484   -0.12835   -0.00861
  8 Pd   -0.22327    0.07418    0.09685
  9 Pd   -0.09527    0.04119   -0.14606
 10 Pd    0.11180    0.13560    0.03801
 11 Au    0.07101    0.04286    0.29080
 12 Au    0.08205    0.13344   -0.25932
 13 Pd   -0.01673   -0.26861   -0.19627
 14 Pd   -0.05286    0.00142    0.08055
 15 Au   -0.02374    0.06413    0.01821
 16 Pd    0.09004    0.00251    0.10485
 17 Pd    0.10171    0.31158    0.33469
 18 Au   -0.00558   -0.02396    0.76863
 19 Pd    0.18320    0.12749    0.14073
 20 Pd   -0.07607    0.12412   -0.10508
 21 Pd   -0.07424    0.09678   -0.05329
 22 Au    0.07329    0.16236    0.07193
 23 Pd   -0.25428    0.00034   -0.42591
 24 Pd   -0.00359    0.05003    0.38901
 25 Pd    0.04876    0.03102    0.44328
 26 Pd    0.02584   -0.13176    0.17857
 27 Pd    0.06185    0.16609    0.14380
 28 Pd   -0.13537   -0.10468   -0.53224
 29 Pd   -0.09968    0.00145   -0.33708
 30 Pd    0.11524   -0.16004   -0.14056
 31 Pd   -0.08928    0.05418   -0.07077
 32 Pd   -0.13117   -0.04777   -0.01656
 33 Pd    0.18099    0.14098    0.06626
 34 Au   -0.13735   -0.17664   -0.01048
 35 Pd   -0.14565    0.03569    0.03155
 36 Pd    0.16944   -0.02061   -0.03617
 37 Pd   -0.02281    0.01535   -0.05115
 38 Pd    0.10553    0.10023    0.05496
 39 Pd   -0.03868   -0.16218    0.02138
 40 Pd   -0.15264   -0.24979    0.30190
 41 Pd    0.04697   -0.07616    0.04602
 42 Pd   -0.02981   -0.10002    0.23754
 43 Pd    0.13817   -0.24710    0.15450
 44 Pd    0.08626    0.05731   -0.19560
 45 Pd   -0.04467   -0.17432   -0.27450
 46 Au   -0.05463   -0.00456   -0.16270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286895   -0.022516   10.031786    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081915    2.198238    9.998104    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588666    4.041579   10.778429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782662    1.823078   10.824100    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290832    3.687617   11.623583    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491554    1.457933   11.563983    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977104    3.314643   12.451827    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178963    1.086488   12.457299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668186    2.938944   13.287232    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885800    0.737000   13.262941    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394473    2.578646   14.100734    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595208    0.370727   14.126013    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084277    2.211989   14.890388    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279212   -0.026861   14.896693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787634    1.832346   15.743761    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585732    4.037262   15.737527    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494704    1.466014   16.565578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291057    3.695567   16.588562    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177921    1.096927   17.451343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991986    3.310717   17.388553    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887721    0.745294   18.183359    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683089    2.941205   18.188537    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.595436    0.382677   19.020446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357865    2.565119   18.970662    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870899    4.402293   10.038901    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671320    6.599037   10.044328    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181063    8.414964   10.837244    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389478    6.246103   10.833766    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857721    8.051231   11.585549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066104    5.863198   11.605065    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.575561    7.679254   12.444104    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759923    5.502031   12.451083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267769    7.324040   13.275890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503799    5.144270   13.284172    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959931    6.944712   14.095885    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163914    4.767300   14.100089    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683388    6.593874   14.912702    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868977    4.398825   14.911205    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393846    6.239517   15.741202    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174611    8.411922   15.737844    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060808    5.838075   16.585283    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875955    8.054082   16.559695    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765870    5.486611   17.398233    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577854    7.670547   17.389929    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494326    5.135903   18.174306    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276419    7.311384   18.166416    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.968202    6.961920   18.996983    ( 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 16:39:24  -138.535270  -1.56
iter:   2 16:40:58  -135.804473  -1.93  -1.97
iter:   3 16:42:33  -135.969726  -2.64  -2.26
iter:   4 16:44:07  -135.304602  -2.93  -2.16
iter:   5 16:45:40  -134.813046  -3.40  -2.31
iter:   6 16:47:16  -134.762634  -3.54  -2.70
iter:   7 16:48:50  -134.742934c -3.93  -2.79
iter:   8 16:50:26  -134.733960c -3.86  -2.90
iter:   9 16:52:01  -134.731700c -4.40  -3.05
iter:  10 16:53:36  -134.744537c -4.76  -3.13
iter:  11 16:55:12  -134.729543c -4.70  -3.02
iter:  12 16:56:47  -134.728428c -4.85  -3.27
iter:  13 16:58:23  -134.728342c -5.02  -3.37
iter:  14 16:59:58  -134.728001c -5.43  -3.50
iter:  15 17:01:34  -134.727664c -5.64  -3.62
iter:  16 17:03:09  -134.729712c -5.61  -3.71
iter:  17 17:04:44  -134.727086c -5.63  -3.51
iter:  18 17:06:20  -134.727013c -5.98  -3.90
iter:  19 17:07:56  -134.726908c -6.44  -4.05c
iter:  20 17:09:32  -134.726854c -6.64  -4.11c
iter:  21 17:11:08  -134.726828c -6.65  -4.18c
iter:  22 17:12:44  -134.726995c -6.77  -4.25c
iter:  23 17:14:19  -134.726796c -7.04  -4.11c
iter:  24 17:15:55  -134.726821c -7.32  -4.33c
iter:  25 17:17:30  -134.726820c -7.37  -4.44c
iter:  26 17:19:04  -134.726835c -7.37  -4.47c
iter:  27 17:20:39  -134.726854c -7.58c -4.60c

Converged after 27 iterations.

Dipole moment: (-155.358093, 0.505641, 0.007322) |e|*Ang

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

Kinetic:       -234.454516
Potential:      +35.090710
External:        +0.000000
XC:             +69.261559
Entropy (-ST):   -2.596662
Local:           -3.326277
--------------------------
Free energy:   -136.025185
Extrapolated:  -134.726854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48893    1.45355
  0   350     -0.47517    1.39722
  0   351     -0.46697    1.36216
  0   352     -0.42874    1.18599

  1   349     -0.44622    1.26884
  1   350     -0.41474    1.11767
  1   351     -0.40204    1.05465
  1   352     -0.38210    0.95502


Fermi level: -0.39110

No gap

Forces in eV/Ang:
  0 Pd    0.12702   -0.14888    0.09914
  1 Au    0.00865   -0.04932    0.01544
  2 Au    0.07612   -0.02480   -0.12830
  3 Pd   -0.01213   -0.03209    0.02227
  4 Pd    0.00094    0.07812   -0.11283
  5 Au   -0.07540    0.03319   -0.26915
  6 Pd   -0.06451    0.10290   -0.03489
  7 Pd   -0.06569    0.03186   -0.01786
  8 Pd    0.05740    0.00436   -0.07674
  9 Pd    0.05240   -0.07659   -0.01266
 10 Pd   -0.01030    0.00769   -0.07255
 11 Au    0.00133    0.03425   -0.17131
 12 Au   -0.08132   -0.05130    0.15482
 13 Pd    0.07831    0.01052    0.05788
 14 Pd   -0.05065   -0.03090    0.02631
 15 Au    0.02253    0.00456   -0.02964
 16 Pd    0.14144   -0.02398   -0.01723
 17 Pd    0.15533    0.04637    0.15121
 18 Au    0.04980    0.03046    0.23597
 19 Pd    0.04387    0.01292    0.06485
 20 Pd   -0.00067    0.03925   -0.04739
 21 Pd   -0.06046    0.05709   -0.01663
 22 Au   -0.02575    0.03590    0.02160
 23 Pd   -0.21040    0.09079   -0.17414
 24 Pd   -0.02097    0.02430    0.19260
 25 Pd    0.03116    0.03684    0.20429
 26 Pd    0.01659   -0.05171    0.05133
 27 Pd    0.06416    0.01359    0.02912
 28 Pd   -0.05022   -0.00355   -0.18557
 29 Pd   -0.06909    0.03140   -0.18396
 30 Pd   -0.13096    0.02403    0.04729
 31 Pd   -0.00249    0.05266    0.07891
 32 Pd    0.02953   -0.02318    0.03052
 33 Pd    0.00292   -0.04014   -0.02415
 34 Au   -0.02539    0.00043   -0.05690
 35 Pd   -0.04877    0.03781    0.02166
 36 Pd    0.00250   -0.03837   -0.01151
 37 Pd   -0.01664    0.08040    0.04276
 38 Pd    0.04329    0.00492   -0.03692
 39 Pd   -0.04679    0.03488   -0.01215
 40 Pd   -0.00009   -0.15592    0.14032
 41 Pd    0.03914   -0.10500    0.03789
 42 Pd   -0.00516   -0.03038    0.12317
 43 Pd    0.01427   -0.08287    0.09882
 44 Pd    0.03105    0.02907   -0.06909
 45 Pd    0.01329   -0.10279   -0.09485
 46 Au   -0.03026    0.07636   -0.07159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305928   -0.048385   10.052876    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084462    2.191290    9.999814    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599373    4.040601   10.751178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778617    1.816520   10.828279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293250    3.703813   11.604409    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482422    1.460745   11.509376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968930    3.332779   12.445523    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169946    1.087962   12.454619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671028    2.941257   13.278796    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890890    0.727304   13.257822    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395613    2.582834   14.091526    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597027    0.376472   14.108896    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074864    2.207929   14.905938    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289710   -0.031577   14.900222    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779380    1.828084   15.749270    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588317    4.039371   15.733827    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516431    1.462740   16.565596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314982    3.709178   16.617274    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.184713    1.100609   17.501817    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002296    3.315445   17.400801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885878    0.753604   18.174356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672980    2.951365   18.185001    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593544    0.391400   19.025102    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322777    2.577744   18.936664    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867903    4.406820   10.074614    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676772    6.604870   10.082915    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183963    8.404747   10.848485    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399817    6.251813   10.841121    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847628    8.048330   11.547517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054210    5.867594   11.571747    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560013    7.678912   12.447442    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757524    5.510596   12.460422    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268856    7.319720   13.279750    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508368    5.141935   13.282341    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953243    6.940709   14.087737    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153785    4.773376   14.103825    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687633    6.588067   14.910271    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866139    4.410352   14.915971    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402289    6.242506   15.737336    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167219    8.413039   15.736648    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057284    5.810662   16.611728    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882474    8.037738   16.566019    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764467    5.480088   17.420814    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583016    7.653347   17.407216    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500625    5.141262   18.160205    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277239    7.293089   18.146920    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.962740    6.972427   18.983292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:22:57  -136.660574  -1.84
iter:   2 17:24:32  -135.853475  -2.18  -2.13
iter:   3 17:26:08  -137.028319  -2.60  -2.31
iter:   4 17:27:44  -134.882440  -3.07  -2.08
iter:   5 17:29:20  -134.843115  -3.84  -2.77
iter:   6 17:30:57  -134.833949c -3.96  -2.91
iter:   7 17:32:33  -134.830780c -4.24  -2.98
iter:   8 17:34:07  -134.823467c -4.29  -3.06
iter:   9 17:35:42  -134.822620c -4.72  -3.24
iter:  10 17:37:16  -134.825021c -4.89  -3.35
iter:  11 17:38:50  -134.826148c -5.10  -3.32
iter:  12 17:40:24  -134.821419c -5.19  -3.33
iter:  13 17:41:58  -134.821601c -5.44  -3.65
iter:  14 17:43:33  -134.821312c -5.66  -3.77
iter:  15 17:45:07  -134.821092c -6.01  -3.92
iter:  16 17:46:41  -134.820983c -6.04  -4.00
iter:  17 17:48:14  -134.820917c -6.24  -4.08c
iter:  18 17:49:48  -134.820858c -6.53  -4.18c
iter:  19 17:51:22  -134.820846c -6.92  -4.12c
iter:  20 17:52:56  -134.820824c -7.14  -4.34c
iter:  21 17:54:32  -134.820825c -6.98  -4.44c
iter:  22 17:56:07  -134.820873c -7.12  -4.61c
iter:  23 17:57:43  -134.820875c -7.52c -4.77c

Converged after 23 iterations.

Dipole moment: (-155.306837, 1.480528, 0.007000) |e|*Ang

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

Kinetic:       -235.062950
Potential:      +35.448459
External:        +0.000000
XC:             +69.430605
Entropy (-ST):   -2.583193
Local:           -3.345392
--------------------------
Free energy:   -136.112472
Extrapolated:  -134.820875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49548    1.44577
  0   350     -0.48194    1.38993
  0   351     -0.47387    1.35517
  0   352     -0.43767    1.18807

  1   349     -0.45252    1.25859
  1   350     -0.42165    1.10977
  1   351     -0.41010    1.05242
  1   352     -0.38995    0.95177


Fermi level: -0.39960

No gap

Forces in eV/Ang:
  0 Pd    0.09759   -0.06306   -0.01582
  1 Au    0.00105   -0.05615    0.01788
  2 Au    0.02326   -0.00084   -0.04014
  3 Pd   -0.02722    0.02906   -0.00889
  4 Pd   -0.02767   -0.03101   -0.05429
  5 Au   -0.00050    0.01546   -0.10237
  6 Pd   -0.07634   -0.03466    0.14746
  7 Pd   -0.04173    0.07880    0.04893
  8 Pd    0.03091    0.00914   -0.06552
  9 Pd   -0.01380    0.03723    0.05299
 10 Pd   -0.01446   -0.03131   -0.07475
 11 Au    0.00152    0.00525   -0.08247
 12 Au   -0.02721    0.00133    0.06224
 13 Pd   -0.01840    0.05938    0.08836
 14 Pd    0.05614   -0.02261   -0.06956
 15 Au    0.03466   -0.07261   -0.02218
 16 Pd    0.03029   -0.06903   -0.14477
 17 Pd    0.04771   -0.07248   -0.00904
 18 Au    0.01341   -0.02039    0.09200
 19 Pd    0.00769   -0.04329    0.05187
 20 Pd    0.04135   -0.01967    0.00400
 21 Pd   -0.03016   -0.00262   -0.02268
 22 Au   -0.05419    0.00239   -0.02458
 23 Pd   -0.12988    0.10697    0.03093
 24 Pd    0.02783    0.00289    0.02930
 25 Pd    0.03459   -0.02129    0.00642
 26 Pd    0.00551    0.03159   -0.02291
 27 Pd   -0.01177   -0.05744   -0.00235
 28 Pd   -0.02634    0.01872   -0.03759
 29 Pd    0.00435    0.03135   -0.03736
 30 Pd   -0.05308    0.10181    0.14775
 31 Pd    0.01764   -0.01802    0.10205
 32 Pd   -0.00663    0.02476    0.01325
 33 Pd   -0.05616   -0.04844   -0.06652
 34 Au    0.01187    0.04916    0.00514
 35 Pd    0.03296   -0.03971   -0.00324
 36 Pd   -0.03784    0.04109    0.04733
 37 Pd   -0.01922   -0.02733    0.03686
 38 Pd   -0.01598   -0.04406   -0.07508
 39 Pd    0.04842    0.01894    0.00384
 40 Pd    0.07687    0.01540   -0.02424
 41 Pd    0.04651   -0.01375   -0.10836
 42 Pd    0.03517    0.00562    0.04197
 43 Pd   -0.02951    0.03868    0.02702
 44 Pd   -0.01296    0.00310    0.00198
 45 Pd    0.02555   -0.00715    0.01219
 46 Au   -0.01935    0.08466    0.04310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322906   -0.064334   10.058952    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085731    2.182773   10.002223    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604854    4.041212   10.736021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773429    1.817612   10.828647    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291385    3.706096   11.591810    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480645    1.462605   11.477003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958016    3.334517   12.461219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162741    1.096698   12.459793    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673474    2.943584   13.269679    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889626    0.729788   13.261669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395138    2.581284   14.080583    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598286    0.378895   14.097327    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070001    2.208280   14.914960    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289912   -0.027948   14.910012    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783666    1.824323   15.742936    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592925    4.031690   15.730405    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526209    1.453625   16.549054    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327505    3.706527   16.626186    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187947    1.098837   17.532108    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007377    3.312508   17.411313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889744    0.754367   18.171701    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666204    2.954397   18.180923    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587188    0.395267   19.023913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296245    2.593754   18.928291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870496    4.408722   10.090352    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682716    6.604004   10.097076    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185568    8.404889   10.850057    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401478    6.247751   10.843915    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840774    8.048950   11.528938    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050937    5.872469   11.556084    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550819    7.689700   12.464851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758274    5.510999   12.474402    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267158    7.321227   13.282148    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504314    5.136765   13.274449    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.951819    6.944095   14.086269    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153991    4.770386   14.104628    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685607    6.591423   14.915069    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862922    4.410012   14.921134    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.403365    6.238809   15.727812    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170911    8.414160   15.737007    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064346    5.803589   16.617959    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890103    8.031398   16.554894    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768105    5.478282   17.433520    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581943    7.651611   17.416084    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501369    5.143458   18.155254    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280128    7.286197   18.141180    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.958581    6.985182   18.983698    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:00:03  -134.931192  -2.45
iter:   2 18:01:37  -134.902364  -3.24  -2.82
iter:   3 18:03:13  -134.966635c -3.70  -2.92
iter:   4 18:04:48  -134.871709c -4.02  -2.71
iter:   5 18:06:23  -134.862000c -4.53  -3.09
iter:   6 18:07:58  -134.860206c -4.62  -3.28
iter:   7 18:09:34  -134.859475c -4.83  -3.44
iter:   8 18:11:09  -134.859260c -5.19  -3.60
iter:   9 18:12:44  -134.858878c -5.42  -3.73
iter:  10 18:14:19  -134.859073c -5.42  -3.83
iter:  11 18:15:54  -134.858606c -5.91  -3.74
iter:  12 18:17:30  -134.858517c -6.11  -3.96
iter:  13 18:19:06  -134.858409c -6.40  -4.11c
iter:  14 18:20:43  -134.858468c -6.45  -4.20c
iter:  15 18:22:20  -134.858457c -6.56  -4.36c
iter:  16 18:23:56  -134.858459c -6.99  -4.48c
iter:  17 18:25:32  -134.858519c -7.22  -4.48c
iter:  18 18:27:09  -134.858485c -7.43c -4.43c

Converged after 18 iterations.

Dipole moment: (-155.321931, 2.103819, 0.006881) |e|*Ang

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

Kinetic:       -236.207793
Potential:      +36.356680
External:        +0.000000
XC:             +69.615984
Entropy (-ST):   -2.575715
Local:           -3.335498
--------------------------
Free energy:   -136.146342
Extrapolated:  -134.858485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50353    1.45134
  0   350     -0.48815    1.38805
  0   351     -0.47861    1.34679
  0   352     -0.44415    1.18726

  1   349     -0.45782    1.25227
  1   350     -0.42911    1.11380
  1   351     -0.41641    1.05075
  1   352     -0.39794    0.95848


Fermi level: -0.40625

No gap

Forces in eV/Ang:
  0 Pd    0.04147   -0.02678   -0.01512
  1 Au   -0.00008   -0.01503    0.03028
  2 Au   -0.00597   -0.00922   -0.02268
  3 Pd   -0.01823    0.04014   -0.00490
  4 Pd   -0.00199   -0.03842   -0.03513
  5 Au    0.01587   -0.01938   -0.05675
  6 Pd   -0.03893   -0.03242    0.06120
  7 Pd   -0.01553    0.02506    0.02264
  8 Pd    0.01409   -0.00581   -0.05565
  9 Pd   -0.02769    0.03399    0.02103
 10 Pd   -0.01377   -0.00777   -0.05795
 11 Au   -0.02745    0.01772   -0.09649
 12 Au   -0.00763   -0.02489    0.09831
 13 Pd    0.01349    0.03462    0.08146
 14 Pd    0.04394    0.00299   -0.04175
 15 Au    0.02051   -0.03165   -0.01244
 16 Pd    0.00419   -0.02364   -0.03477
 17 Pd   -0.01175   -0.07011   -0.03629
 18 Au   -0.02356   -0.00364    0.04591
 19 Pd   -0.00326   -0.04517    0.03020
 20 Pd    0.03263   -0.01731   -0.00275
 21 Pd   -0.01679   -0.02874   -0.03558
 22 Au   -0.02957    0.01312   -0.06050
 23 Pd   -0.05854    0.05365    0.04106
 24 Pd    0.01291   -0.01503    0.01378
 25 Pd    0.02850   -0.01080   -0.00938
 26 Pd   -0.00679    0.03188   -0.00505
 27 Pd   -0.02371   -0.03643    0.01188
 28 Pd    0.00247    0.01498    0.02362
 29 Pd    0.02520    0.00661    0.03668
 30 Pd    0.01373    0.05684    0.04890
 31 Pd   -0.00042   -0.00818    0.04008
 32 Pd   -0.01636    0.02520   -0.01354
 33 Pd   -0.03465   -0.00621   -0.03968
 34 Au   -0.00330    0.01984   -0.03138
 35 Pd    0.01140   -0.00417   -0.02281
 36 Pd   -0.00619   -0.01071    0.06343
 37 Pd    0.01906   -0.03183    0.06259
 38 Pd   -0.01779   -0.04342   -0.02684
 39 Pd    0.01986    0.01045    0.02760
 40 Pd    0.05984    0.05029   -0.04231
 41 Pd    0.01574    0.01300   -0.03766
 42 Pd    0.02132    0.01846    0.00645
 43 Pd   -0.00664    0.04059    0.01418
 44 Pd   -0.01453    0.01571   -0.00507
 45 Pd    0.00874    0.00261    0.01683
 46 Au    0.00204    0.04769    0.03027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339181   -0.079546   10.063206    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086864    2.176083   10.008425    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607290    4.040371   10.720547    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767232    1.823530   10.828756    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291235    3.703801   11.577712    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481879    1.459881   11.443733    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946399    3.332905   12.476442    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156249    1.103713   12.465230    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675854    2.944197   13.256208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884491    0.735558   13.265209    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393405    2.580700   14.065586    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594705    0.383827   14.075977    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066150    2.204418   14.935650    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293535   -0.022834   14.926948    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791449    1.822886   15.734574    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598363    4.024021   15.726622    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533902    1.445741   16.537486    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333850    3.697083   16.628948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185957    1.097872   17.562333    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011122    3.305016   17.422834    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896109    0.753477   18.168466    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659052    2.952477   18.172527    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579919    0.401037   19.014115    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.270261    2.610583   18.925338    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873283    4.407734   10.105475    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690819    6.602752   10.108322    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185530    8.408330   10.852267    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399720    6.241684   10.848786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836534    8.050764   11.518015    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051923    5.876005   11.550247    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548412    7.702514   12.479380    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757652    5.511157   12.487304    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263080    7.325282   13.281124    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498499    5.134289   13.264835    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949057    6.947220   14.079241    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153875    4.769529   14.101683    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685323    6.589992   14.927222    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864481    4.405985   14.934108    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402418    6.230947   15.719459    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174537    8.415559   15.741846    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075911    5.804586   16.618197    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896779    8.028711   16.545328    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772774    5.479346   17.443683    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581873    7.654269   17.424961    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500469    5.147995   18.149574    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282553    7.280695   18.137805    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.956349    6.999466   18.986337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:29:29  -134.993879  -2.43
iter:   2 18:31:06  -134.950479  -3.14  -2.72
iter:   3 18:32:42  -135.071829c -3.58  -2.84
iter:   4 18:34:17  -134.892084c -3.93  -2.59
iter:   5 18:35:54  -134.884571c -4.55  -3.12
iter:   6 18:37:30  -134.882923c -4.65  -3.26
iter:   7 18:39:06  -134.881729c -4.83  -3.41
iter:   8 18:40:41  -134.881648c -5.18  -3.58
iter:   9 18:42:17  -134.882051c -5.49  -3.69
iter:  10 18:43:54  -134.882576c -5.37  -3.68
iter:  11 18:45:30  -134.881311c -5.78  -3.60
iter:  12 18:47:06  -134.881334c -5.99  -3.88
iter:  13 18:48:43  -134.881145c -6.32  -4.03c
iter:  14 18:50:21  -134.881122c -6.43  -4.12c
iter:  15 18:51:58  -134.881119c -6.52  -4.26c
iter:  16 18:53:34  -134.881031c -6.77  -4.33c
iter:  17 18:55:09  -134.881032c -7.08  -4.33c
iter:  18 18:56:45  -134.881042c -7.28  -4.47c
iter:  19 18:58:20  -134.881019c -7.42c -4.58c

Converged after 19 iterations.

Dipole moment: (-154.876311, 2.736390, 0.008435) |e|*Ang

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

Kinetic:       -236.356327
Potential:      +36.427204
External:        +0.000000
XC:             +69.659166
Entropy (-ST):   -2.570006
Local:           -3.326059
--------------------------
Free energy:   -136.166022
Extrapolated:  -134.881019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51040    1.45953
  0   350     -0.49377    1.39152
  0   351     -0.48225    1.34168
  0   352     -0.44872    1.18614

  1   349     -0.46205    1.24957
  1   350     -0.43514    1.11986
  1   351     -0.42058    1.04759
  1   352     -0.40335    0.96150


Fermi level: -0.41105

No gap

Forces in eV/Ang:
  0 Pd    0.00100   -0.00099   -0.01870
  1 Au   -0.00388    0.01724    0.01337
  2 Au   -0.01623   -0.02273    0.00197
  3 Pd    0.00663    0.02297    0.00243
  4 Pd   -0.00201   -0.02508   -0.01390
  5 Au    0.01090   -0.02035   -0.02115
  6 Pd   -0.00173   -0.01421    0.04026
  7 Pd   -0.00108   -0.00078    0.03489
  8 Pd   -0.00127    0.00947   -0.04199
  9 Pd   -0.04256    0.02772    0.01085
 10 Pd   -0.00203   -0.00312   -0.03824
 11 Au    0.00041   -0.00075   -0.02749
 12 Au    0.00117   -0.01220    0.04394
 13 Pd   -0.00435   -0.00215    0.03323
 14 Pd    0.02669   -0.00587   -0.03066
 15 Au    0.01540   -0.00952   -0.02158
 16 Pd   -0.01198    0.00572   -0.00917
 17 Pd   -0.02771   -0.01233   -0.03859
 18 Au   -0.03276   -0.00162    0.02553
 19 Pd   -0.01961   -0.01031    0.01636
 20 Pd   -0.01195   -0.01034   -0.01692
 21 Pd   -0.00629   -0.01249   -0.03932
 22 Au    0.01399    0.01148   -0.04273
 23 Pd   -0.00416    0.01083    0.03349
 24 Pd    0.00018   -0.01521    0.00985
 25 Pd    0.00881   -0.00341    0.00232
 26 Pd    0.00441    0.00759    0.01345
 27 Pd   -0.00090   -0.02319    0.01259
 28 Pd    0.02053    0.01491    0.03475
 29 Pd    0.01292   -0.01035    0.05678
 30 Pd    0.02745    0.00156    0.00670
 31 Pd    0.00667   -0.00782    0.00735
 32 Pd   -0.01378    0.01996    0.01345
 33 Pd   -0.01747    0.00620   -0.01354
 34 Au   -0.00255    0.00101   -0.00644
 35 Pd   -0.00092   -0.00564   -0.01052
 36 Pd    0.00166    0.00784    0.01478
 37 Pd    0.01245   -0.01799    0.02507
 38 Pd    0.01755   -0.01357    0.00075
 39 Pd    0.00120   -0.01735    0.01675
 40 Pd    0.01187    0.02496   -0.04372
 41 Pd   -0.00053    0.02639   -0.03087
 42 Pd    0.00038    0.01926   -0.00140
 43 Pd    0.01250    0.02758    0.00951
 44 Pd   -0.01249    0.01569   -0.01412
 45 Pd    0.00321    0.00594    0.00384
 46 Au    0.01613    0.00085    0.01052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346148   -0.086248   10.062826    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086806    2.175612   10.012339    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606516    4.036876   10.714306    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765852    1.828404   10.829279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290720    3.700202   11.569993    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483321    1.456525   11.426731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941548    3.331064   12.488042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153276    1.106572   12.472283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676716    2.946057   13.245223    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876962    0.741140   13.268081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392602    2.579984   14.054515    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594006    0.385449   14.064457    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064454    2.201538   14.949028    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294158   -0.021423   14.937550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797688    1.821090   15.727281    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602660    4.019731   15.721981    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535918    1.443306   16.531085    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333615    3.692770   16.625827    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181248    1.097269   17.578804    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010105    3.301285   17.429801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896488    0.752022   18.164628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655190    2.950768   18.164037    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579200    0.404882   19.005295    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.258748    2.618852   18.927617    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874279    4.405603   10.113633    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695082    6.601966   10.114239    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186423    8.410118   10.855243    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399581    6.236342   10.852393    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837334    8.053428   11.517061    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053375    5.876138   11.554263    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550220    7.707447   12.486403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758505    5.510324   12.493718    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259858    7.329326   13.283200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494020    5.133819   13.259322    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.947643    6.948535   14.076069    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153506    4.768272   14.099568    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685317    6.591013   14.933093    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866240    4.402569   14.941922    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.405041    6.226516   15.716102    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175930    8.413611   15.745559    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081477    5.806957   16.613290    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899542    8.030657   16.537136    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774470    5.482056   17.448228    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583642    7.658369   17.430167    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498655    5.151858   18.145106    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284038    7.278838   18.136333    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.957467    7.005168   18.988288    ( 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 19:00:41  -134.909997  -2.88
iter:   2 19:02:18  -134.908829  -3.69  -2.99
iter:   3 19:03:54  -134.958786c -4.05  -3.07
iter:   4 19:05:30  -134.889691c -4.41  -2.80
iter:   5 19:07:06  -134.888538c -4.98  -3.35
iter:   6 19:08:43  -134.887702c -5.10  -3.46
iter:   7 19:10:19  -134.887613c -5.28  -3.61
iter:   8 19:11:54  -134.887636c -5.64  -3.76
iter:   9 19:13:30  -134.888169c -5.84  -3.88
iter:  10 19:15:07  -134.887385c -5.83  -3.74
iter:  11 19:16:44  -134.887294c -6.22  -3.93
iter:  12 19:18:20  -134.887156c -6.49  -4.18c
iter:  13 19:19:55  -134.887147c -6.83  -4.28c
iter:  14 19:21:31  -134.887115c -6.90  -4.36c
iter:  15 19:23:05  -134.887129c -6.91  -4.50c
iter:  16 19:24:39  -134.887079c -7.21  -4.44c
iter:  17 19:26:13  -134.887116c -7.60c -4.56c

Converged after 17 iterations.

Dipole moment: (-154.390268, 3.190643, 0.009087) |e|*Ang

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

Kinetic:       -236.132204
Potential:      +36.233766
External:        +0.000000
XC:             +69.617913
Entropy (-ST):   -2.566835
Local:           -3.323173
--------------------------
Free energy:   -136.170534
Extrapolated:  -134.887116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51322    1.46293
  0   350     -0.49613    1.39320
  0   351     -0.48411    1.34124
  0   352     -0.45064    1.18595

  1   349     -0.46413    1.25014
  1   350     -0.43786    1.12357
  1   351     -0.42200    1.04491
  1   352     -0.40587    0.96431


Fermi level: -0.41302

No gap

Forces in eV/Ang:
  0 Pd   -0.00749    0.00820   -0.00527
  1 Au   -0.00214    0.01571    0.01226
  2 Au   -0.00391   -0.00689   -0.00099
  3 Pd    0.00287   -0.00879   -0.00140
  4 Pd   -0.00267   -0.00968    0.00369
  5 Au    0.01494   -0.02043   -0.00169
  6 Pd    0.00999    0.00193    0.00663
  7 Pd    0.00268   -0.01624    0.00630
  8 Pd   -0.00130   -0.00000   -0.00255
  9 Pd   -0.01389    0.00446    0.00555
 10 Pd    0.00210   -0.00176   -0.01217
 11 Au    0.00512    0.00364   -0.00176
 12 Au   -0.00371   -0.00375    0.02018
 13 Pd   -0.00752   -0.01564    0.00303
 14 Pd   -0.00315   -0.00017   -0.01806
 15 Au    0.00146    0.01891   -0.02553
 16 Pd   -0.00586    0.02778    0.00550
 17 Pd   -0.02935    0.01375   -0.01556
 18 Au   -0.02477    0.01001    0.01193
 19 Pd   -0.02650    0.01360    0.00304
 20 Pd   -0.02200   -0.00783   -0.01259
 21 Pd    0.00258    0.00288   -0.02954
 22 Au    0.01723    0.00208   -0.01822
 23 Pd    0.02370    0.00233    0.01487
 24 Pd   -0.01154   -0.00221    0.00558
 25 Pd   -0.00309   -0.00495    0.00768
 26 Pd    0.00541   -0.00479    0.01950
 27 Pd    0.01051   -0.00278    0.00620
 28 Pd    0.01495    0.00428    0.03360
 29 Pd    0.00333   -0.01157    0.05049
 30 Pd    0.03053   -0.02553   -0.02501
 31 Pd    0.00108    0.00385   -0.01267
 32 Pd   -0.00686    0.00037    0.01706
 33 Pd    0.00764    0.01214    0.00715
 34 Au    0.00117   -0.00406    0.00126
 35 Pd   -0.01029   -0.00694   -0.00534
 36 Pd    0.01348   -0.00008   -0.00369
 37 Pd    0.01111   -0.00194    0.00346
 38 Pd    0.00848    0.00382    0.01090
 39 Pd   -0.01112   -0.01268    0.00343
 40 Pd   -0.00908    0.00326   -0.01544
 41 Pd   -0.00968    0.01391    0.00102
 42 Pd   -0.00837    0.01121   -0.01509
 43 Pd    0.01315    0.00442   -0.00034
 44 Pd   -0.00494    0.00426   -0.01363
 45 Pd    0.00730   -0.00060    0.00847
 46 Au    0.01630   -0.01576   -0.01473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346097   -0.085686   10.061312    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086422    2.177424   10.014363    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605769    4.035376   10.714196    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766165    1.828428   10.829060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290089    3.697877   11.569667    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485353    1.453724   11.425649    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941945    3.330403   12.491161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153210    1.105420   12.474341    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676970    2.946277   13.243099    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874124    0.742744   13.269563    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392548    2.579351   14.051349    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594439    0.385928   14.062358    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063785    2.200596   14.953518    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293119   -0.022519   14.939855    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798630    1.820784   15.723693    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603564    4.020984   15.718271    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535076    1.446081   16.530270    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329699    3.692989   16.622551    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177541    1.098241   17.581046    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006443    3.301995   17.430942    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894132    0.750545   18.162846    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655111    2.950554   18.159358    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580990    0.405362   19.001609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.260449    2.620352   18.930925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873205    4.404871   10.114469    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695273    6.601088   10.114822    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187144    8.410223   10.857513    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400528    6.234749   10.853353    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839523    8.054576   11.522100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054316    5.874778   11.561722    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554070    7.705609   12.485014    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758986    5.510362   12.493361    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258695    7.330199   13.285548    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493780    5.134918   13.259124    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.947886    6.948649   14.075958    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152688    4.767009   14.098533    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686499    6.591453   14.933680    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867813    4.401536   14.943526    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406192    6.226040   15.716710    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175132    8.412002   15.746517    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081640    5.808510   16.609793    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898758    8.032969   16.535523    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773873    5.484041   17.446570    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585140    7.660225   17.430488    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497544    5.152794   18.143323    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285206    7.279029   18.137785    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.959681    7.004155   18.987419    ( 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 19:28:32  -134.919175  -3.60
iter:   2 19:30:07  -134.963155  -3.77  -2.96
iter:   3 19:31:42  -134.973105c -4.03  -2.83
iter:   4 19:33:17  -134.889029c -4.62  -2.76
iter:   5 19:34:52  -134.888892c -5.50  -3.68
iter:   6 19:36:26  -134.888864c -5.79  -3.81
iter:   7 19:38:01  -134.888955c -6.07  -3.94
iter:   8 19:39:37  -134.889104c -6.24  -4.05c
iter:   9 19:41:12  -134.889052c -6.55  -4.16c
iter:  10 19:42:47  -134.889018c -6.71  -4.17c
iter:  11 19:44:22  -134.888996c -6.92  -4.27c
iter:  12 19:45:57  -134.888912c -7.09  -4.44c
iter:  13 19:47:31  -134.888925c -7.43c -4.57c

Converged after 13 iterations.

Dipole moment: (-154.244304, 3.278916, 0.009955) |e|*Ang

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

Kinetic:       -235.658698
Potential:      +35.835618
External:        +0.000000
XC:             +69.540676
Entropy (-ST):   -2.567070
Local:           -3.322986
--------------------------
Free energy:   -136.172460
Extrapolated:  -134.888925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51257    1.46397
  0   350     -0.49525    1.39334
  0   351     -0.48362    1.34308
  0   352     -0.44972    1.18592

  1   349     -0.46348    1.25139
  1   350     -0.43697    1.12372
  1   351     -0.42106    1.04475
  1   352     -0.40517    0.96537


Fermi level: -0.41210

No gap

Forces in eV/Ang:
  0 Pd    0.00654   -0.00343   -0.00215
  1 Au    0.00293    0.00170    0.00793
  2 Au    0.00510   -0.00608   -0.00382
  3 Pd    0.00413   -0.02100   -0.00347
  4 Pd   -0.00324    0.00561    0.00461
  5 Au   -0.00099   -0.00444   -0.00578
  6 Pd    0.00764    0.00199   -0.00683
  7 Pd    0.00875   -0.01118   -0.00240
  8 Pd   -0.00102   -0.00528    0.00570
  9 Pd    0.00673   -0.00875   -0.00169
 10 Pd    0.00432   -0.00602    0.00703
 11 Au    0.01229   -0.00475    0.00679
 12 Au   -0.00875    0.00001    0.00383
 13 Pd   -0.00927   -0.00211   -0.01276
 14 Pd   -0.01620    0.00752    0.00925
 15 Au   -0.00913    0.01127   -0.00789
 16 Pd   -0.00585    0.02214    0.00263
 17 Pd   -0.00997    0.01773    0.00395
 18 Au   -0.00030    0.00536    0.00951
 19 Pd   -0.00122    0.01170   -0.00035
 20 Pd   -0.01088    0.00791   -0.00815
 21 Pd    0.00068    0.01010   -0.02230
 22 Au   -0.00011    0.00723   -0.01065
 23 Pd    0.00927    0.01177   -0.00198
 24 Pd   -0.01243    0.00852    0.00339
 25 Pd   -0.00818   -0.00131    0.00395
 26 Pd    0.00401   -0.01290    0.00977
 27 Pd    0.01653    0.01005   -0.00685
 28 Pd   -0.00195   -0.00501    0.01031
 29 Pd   -0.00466   -0.00009    0.01245
 30 Pd    0.00593   -0.01677   -0.01599
 31 Pd   -0.00030    0.00489   -0.00932
 32 Pd    0.00644   -0.00558    0.00400
 33 Pd    0.01252    0.00327   -0.00136
 34 Au    0.00785   -0.00341    0.01169
 35 Pd   -0.00021   -0.00675    0.00415
 36 Pd   -0.00215    0.00967   -0.01003
 37 Pd   -0.00481    0.00682   -0.00656
 38 Pd    0.00080    0.01224    0.01725
 39 Pd   -0.00938    0.00295    0.00025
 40 Pd   -0.01325   -0.01188    0.00192
 41 Pd   -0.00245    0.00403    0.00196
 42 Pd   -0.00076   -0.01115   -0.01627
 43 Pd    0.00709   -0.01330   -0.01094
 44 Pd   -0.00861   -0.00796   -0.00962
 45 Pd    0.00265    0.00013    0.00392
 46 Au    0.00955   -0.01146   -0.01732

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.376    41.375   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    189.555   189.555   1.3% ||
Hamiltonian:                                29.112     0.137   0.0% |
 Atomic:                                     4.534     3.151   0.0% |
  XC Correction:                             1.383     1.383   0.0% |
 Calculate atomic Hamiltonians:             17.520    17.520   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 6.824     6.824   0.0% |
LCAO initialization:                       139.125     0.409   0.0% |
 LCAO eigensolver:                           8.229     0.002   0.0% |
  Calculate projections:                     0.087     0.087   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.662     0.662   0.0% |
  Potential matrix:                          7.360     7.360   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             128.621   128.621   0.9% |
 Set positions (LCAO WFS):                   1.866     0.426   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.971     0.971   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.678     0.678   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               13991.607   578.147   4.0% |-|
 Davidson:                               11820.876  2395.907  16.6% |------|
  Apply H:                                1018.707  1002.320   6.9% |--|
   HMM T:                                   16.387    16.387   0.1% |
  Subspace diag:                          1972.312     0.042   0.0% |
   calc_h_matrix:                         1389.536   348.381   2.4% ||
    Apply H:                              1041.156  1023.731   7.1% |--|
     HMM T:                                 17.425    17.425   0.1% |
   diagonalize:                             37.609    37.609   0.3% |
   rotate_psi:                             545.123   545.123   3.8% |-|
  calc. matrices:                         4325.042  2244.731  15.5% |-----|
   Apply H:                               2080.311  2046.431  14.2% |-----|
    HMM T:                                  33.880    33.880   0.2% |
  diagonalize:                            1028.744  1028.744   7.1% |--|
  rotate_psi:                             1080.164  1080.164   7.5% |--|
 Density:                                  969.497     0.009   0.0% |
  Atomic density matrices:                   2.170     2.170   0.0% |
  Mix:                                     364.574   364.574   2.5% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          602.585   602.577   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              574.695     2.527   0.0% |
  Atomic:                                   88.799    60.699   0.4% |
   XC Correction:                           28.099    28.099   0.2% |
  Calculate atomic Hamiltonians:           346.412   346.412   2.4% ||
  Communicate:                               0.246     0.246   0.0% |
  Poisson:                                   1.613     1.613   0.0% |
  XC 3D grid:                              135.099   135.099   0.9% |
 Orthonormalize:                            48.392     0.003   0.0% |
  calc_s_matrix:                             8.083     8.083   0.1% |
  inverse-cholesky:                          0.828     0.828   0.0% |
  projections:                              26.451    26.451   0.2% |
  rotate_psi_s:                             13.027    13.027   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      67.525    67.525   0.5% |
-------------------------------------------------------------------
Total:                                             14459.027 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 19:47:54 2023
