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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 00:06:21 2023
Arch:   x86_64
Pid:    51773
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: -10381091.531122

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: 222.64 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 00:09:41  -179.438768
iter:   2 00:10:57  -168.000652  -1.27  -1.20
iter:   3 00:12:11  -174.207851  -1.48  -1.26
iter:   4 00:13:19  -167.576804  -1.21  -1.25
iter:   5 00:14:23  -154.359719  -0.68  -1.31
iter:   6 00:15:25  -146.608503  -1.61  -1.66
iter:   7 00:16:20  -140.485384  -1.84  -1.77
iter:   8 00:17:16  -139.323409  -2.18  -1.83
iter:   9 00:18:12  -141.347999  -2.18  -1.93
iter:  10 00:19:07  -138.524636  -2.57  -1.90
iter:  11 00:20:04  -138.394241  -2.98  -2.09
iter:  12 00:21:24  -138.248490c -3.04  -2.14
iter:  13 00:22:44  -138.063655c -3.05  -2.19
iter:  14 00:23:53  -138.019288c -3.17  -2.33
iter:  15 00:25:10  -138.200945c -3.43  -2.45
iter:  16 00:26:31  -138.013454c -3.58  -2.44
iter:  17 00:27:41  -137.972426c -3.66  -2.55
iter:  18 00:28:45  -137.929530c -3.96  -2.70
iter:  19 00:30:05  -137.899505c -4.00  -2.80
iter:  20 00:31:26  -137.897609c -4.55  -3.08
iter:  21 00:32:34  -137.900339c -4.41  -3.16
iter:  22 00:33:37  -137.898600c -4.84  -3.11
iter:  23 00:34:41  -137.892919c -4.78  -3.24
iter:  24 00:35:44  -137.896744c -5.21  -3.44
iter:  25 00:36:48  -137.892547c -5.62  -3.33
iter:  26 00:37:52  -137.892583c -5.89  -3.57
iter:  27 00:38:56  -137.892497c -6.22  -3.70
iter:  28 00:39:59  -137.892785c -5.76  -3.75
iter:  29 00:41:02  -137.892317c -6.39  -3.81
iter:  30 00:42:06  -137.892357c -6.16  -3.97
iter:  31 00:43:10  -137.892265c -6.41  -4.12c
iter:  32 00:44:14  -137.892155c -6.83  -4.04c
iter:  33 00:45:17  -137.892071c -6.96  -4.34c
iter:  34 00:46:21  -137.892107c -7.42c -4.37c

Converged after 34 iterations.

Dipole moment: (-156.764877, 0.545765, -0.135527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -231.068262
Potential:      +27.087298
External:        +0.000000
XC:             +70.848445
Entropy (-ST):   -2.668612
Local:           -3.425282
--------------------------
Free energy:   -139.226413
Extrapolated:  -137.892107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41190    1.49638
  0   358     -0.40236    1.45961
  0   359     -0.38513    1.38904
  0   360     -0.35049    1.23311

  1   357     -0.35029    1.23217
  1   358     -0.33957    1.18084
  1   359     -0.32301    1.09972
  1   360     -0.29751    0.97259


Fermi level: -0.30300

No gap

Forces in eV/Ang:
  0 Pd    0.21085   -0.11290    0.38726
  1 Pd    0.00128   -0.04885    0.41009
  2 Pd   -0.00574    0.26189   -0.22732
  3 Au   -0.18553    0.15353   -0.95907
  4 Pd    0.18393    0.07927   -0.33697
  5 Au    0.49059    0.01666   -0.72966
  6 Pd   -0.41902    0.33310   -0.03536
  7 Pd   -0.10878    0.03347   -0.05763
  8 Au   -0.02008    0.26644    0.38471
  9 Au   -0.41223   -0.22126    0.38881
 10 Pd    0.29753   -0.12986    0.34490
 11 Pd    0.24831   -0.20075    0.51627
 12 Pd   -0.13717    0.09528    0.01577
 13 Pd    0.04321    0.09911   -0.22614
 14 Pd   -0.05180    0.03853    0.26459
 15 Pd   -0.07064    0.02689    0.26751
 16 Pd   -0.05477    0.01303   -0.11674
 17 Pd    0.06959   -0.05123   -0.22177
 18 Pd    0.26891   -0.03715    0.12465
 19 Pd    0.19589   -0.16306    0.09024
 20 Pd   -0.02992    0.12632   -0.19826
 21 Pd   -0.13697   -0.00657   -0.19412
 22 Pd   -0.12486    0.10143   -0.28388
 23 Au   -0.08136   -0.06713    0.05938
 24 Pd    0.03290    0.01906    0.41099
 25 Pd    0.13145   -0.16667    0.35330
 26 Pd   -0.31478   -0.11429   -0.08952
 27 Pd    0.03029    0.08592    0.03569
 28 Au    0.04785   -0.48686   -0.71820
 29 Pd   -0.13314   -0.09730   -0.24567
 30 Pd    0.10799    0.03397   -0.00510
 31 Pd   -0.22220    0.11415   -0.12264
 32 Pd    0.02006   -0.05687    0.04721
 33 Au    0.19059    0.18440    0.00949
 34 Pd    0.02161   -0.23965    0.29844
 35 Pd    0.15745   -0.02824    0.11705
 36 Pd   -0.18114    0.02677   -0.12058
 37 Pd   -0.13524    0.10731    0.03231
 38 Pd    0.10157    0.02499   -0.01022
 39 Pd   -0.08741    0.00188    0.10304
 40 Pd    0.05376   -0.03795   -0.24352
 41 Pd   -0.02548    0.06441   -0.11830
 42 Pd    0.09265   -0.25244    0.12089
 43 Au    0.07937   -0.06649    0.56948
 44 Pd   -0.13290    0.04792   -0.13172
 45 Pd   -0.05498    0.13181   -0.12323
 46 Au    0.00679   -0.00451    0.10241
 47 Au    0.04407    0.10106    0.06295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301971   -0.011290   10.038726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076200    2.193760   10.041009    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587533    4.057039   10.796655    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774368    1.847557   10.723479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299279    3.672336   11.605076    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.534759    1.467429   11.565807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931763    3.331277   12.454624    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167601    1.102669   12.452397    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688506    2.958171   13.316018    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.854105    0.710755   13.316428    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413046    2.552100   14.131423    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612938    0.346366   14.148560    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062355    2.208173   14.917896    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285206    0.009911   14.893706    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787741    1.836057   15.762165    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581043    4.033538   15.762457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480223    1.467066   16.543419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287845    3.659285   16.532916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205370    1.095608   17.386945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993254    3.281662   17.383503    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892336    0.745514   18.174041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676817    2.930869   18.174455    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575620    0.376584   18.984865    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375157    2.558373   19.019191    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874548    4.399196   10.041099    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679590    6.579268   10.035330    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.147001    8.416710   10.810435    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386322    6.238086   10.822956    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876043    8.013012   11.566953    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062758    5.853324   11.614206    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574836    7.698654   12.457650    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746632    5.508028   12.445896    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282892    7.323130   13.282268    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504759    5.148612   13.278496    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975826    6.938411   14.126778    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194224    4.760907   14.108638    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648331    6.598612   14.904262    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857734    4.408021   14.919551    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393450    6.231993   15.734684    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169738    8.428327   15.746011    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.081448    5.859258   16.530741    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868710    8.068140   16.543263    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778116    5.471369   17.386569    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571974    7.688608   17.431428    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472409    5.134964   18.180695    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275388    7.341997   18.181543    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.179158    4.763280   19.023494    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.978072    6.972482   19.019548    ( 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 00:48:26  -142.086385  -1.37
iter:   2 00:49:23  -142.513141  -2.05  -2.03
iter:   3 00:50:17  -141.955782  -2.23  -1.92
iter:   4 00:51:21  -138.601344  -2.60  -2.00
iter:   5 00:52:26  -138.477202  -2.79  -2.43
iter:   6 00:53:32  -138.286389c -3.25  -2.47
iter:   7 00:54:36  -138.261829c -3.40  -2.72
iter:   8 00:55:43  -138.243949c -3.96  -2.84
iter:   9 00:56:49  -138.254743c -4.38  -2.94
iter:  10 00:57:54  -138.248647c -4.49  -2.89
iter:  11 00:59:00  -138.230845c -4.31  -2.96
iter:  12 01:00:05  -138.230690c -4.83  -3.22
iter:  13 01:01:10  -138.231899c -5.07  -3.31
iter:  14 01:02:14  -138.230621c -4.88  -3.39
iter:  15 01:03:20  -138.231434c -5.42  -3.58
iter:  16 01:04:25  -138.232155c -5.48  -3.61
iter:  17 01:05:30  -138.230367c -5.93  -3.55
iter:  18 01:06:36  -138.230046c -6.01  -3.85
iter:  19 01:07:41  -138.230095c -6.19  -3.96
iter:  20 01:08:46  -138.229899c -6.36  -4.06c
iter:  21 01:09:51  -138.229915c -6.78  -4.09c
iter:  22 01:10:54  -138.229934c -6.86  -4.19c
iter:  23 01:11:48  -138.229843c -7.07  -4.10c
iter:  24 01:12:41  -138.229828c -6.95  -4.26c
iter:  25 01:13:37  -138.229871c -7.16  -4.33c
iter:  26 01:14:31  -138.229812c -7.33  -4.43c
iter:  27 01:15:27  -138.229846c -7.51c -4.43c

Converged after 27 iterations.

Dipole moment: (-153.005126, -0.242384, -0.116722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.655299
Potential:      +37.248136
External:        +0.000000
XC:             +71.888216
Entropy (-ST):   -2.678073
Local:           -3.371863
--------------------------
Free energy:   -139.568883
Extrapolated:  -138.229846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41252    1.47419
  0   358     -0.40737    1.45398
  0   359     -0.38688    1.36902
  0   360     -0.35373    1.21796

  1   357     -0.35214    1.21038
  1   358     -0.34228    1.16279
  1   359     -0.32670    1.08616
  1   360     -0.30689    0.98734


Fermi level: -0.30943

No gap

Forces in eV/Ang:
  0 Pd    0.17192   -0.15714    0.08205
  1 Pd   -0.06304   -0.03827    0.19737
  2 Pd    0.03223    0.00797    0.02436
  3 Au    0.12686   -0.12229   -0.09513
  4 Pd   -0.06053    0.12038   -0.16436
  5 Au   -0.26388    0.17381   -0.22730
  6 Pd   -0.00544   -0.01650    0.08911
  7 Pd   -0.00020    0.06638    0.07853
  8 Au    0.01657   -0.20801   -0.16754
  9 Au    0.22884    0.03831   -0.18014
 10 Pd   -0.01777    0.01595   -0.08880
 11 Pd   -0.04235    0.01887   -0.19290
 12 Pd    0.02395    0.05483    0.04921
 13 Pd    0.05738   -0.07282    0.06861
 14 Pd   -0.06401    0.02014   -0.00960
 15 Pd    0.01581    0.09361    0.05685
 16 Pd    0.10446   -0.02968    0.05215
 17 Pd    0.06348   -0.00523    0.09390
 18 Pd    0.03697    0.02125    0.07728
 19 Pd   -0.00420    0.00298    0.10029
 20 Pd   -0.00820   -0.00107   -0.03417
 21 Pd   -0.01425   -0.00822   -0.00091
 22 Pd   -0.12358    0.10138   -0.18634
 23 Au   -0.04834    0.00105   -0.07658
 24 Pd   -0.01693    0.07919    0.19302
 25 Pd    0.19332   -0.12175    0.09322
 26 Pd   -0.00073   -0.03233    0.03669
 27 Pd    0.04773   -0.01228   -0.01110
 28 Au   -0.20145    0.23576   -0.22503
 29 Pd   -0.16887    0.04441   -0.13577
 30 Pd   -0.06449    0.05713    0.08237
 31 Pd   -0.04846   -0.01772    0.09504
 32 Pd    0.06243   -0.07177    0.02727
 33 Au    0.06082   -0.09038    0.01594
 34 Pd   -0.00206    0.01157   -0.07649
 35 Pd   -0.00989    0.01030   -0.03747
 36 Pd    0.02752   -0.03589    0.06133
 37 Pd   -0.03094   -0.01752    0.05067
 38 Pd   -0.03744    0.05230    0.01534
 39 Pd   -0.08204   -0.03017    0.09924
 40 Pd    0.03697   -0.04543    0.11166
 41 Pd    0.01804   -0.08173    0.05270
 42 Pd   -0.03312   -0.03209    0.09598
 43 Au   -0.01207    0.02050    0.20121
 44 Pd    0.03875   -0.04708   -0.03419
 45 Pd    0.07192   -0.00647   -0.03411
 46 Au   -0.01669    0.01873   -0.08582
 47 Au   -0.01113    0.04819   -0.07841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323676   -0.029647   10.054406    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069700    2.188893   10.069046    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590761    4.062726   10.794955    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784050    1.837754   10.695829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296430    3.686264   11.581812    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.516562    1.485724   11.528739    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923420    3.335755   12.463188    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165561    1.110160   12.459453    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689848    2.941594   13.305824    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.870131    0.710612   13.305006    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.416731    2.551340   14.128639    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613167    0.344591   14.138184    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062287    2.215615   14.923281    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291946    0.004216   14.896607    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780155    1.838856   15.766084    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581367    4.043724   15.773307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490015    1.464238   16.546648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295706    3.657793   16.538515    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214188    1.097117   17.397257    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996456    3.278942   17.395556    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890932    0.747748   18.166824    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672800    2.929896   18.170756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560514    0.388957   18.960312    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368644    2.557236   19.012369    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873407    4.407744   10.068703    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702034    6.563575   10.051536    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141082    8.411242   10.812570    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391824    6.238410   10.822469    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856086    8.028369   11.530333    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042812    5.856113   11.595596    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570168    7.705197   12.466080    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737492    5.508314   12.453453    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289725    7.314647   13.285966    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.514590    5.142683   13.280321    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976013    6.935159   14.124403    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196124    4.761449   14.106934    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647815    6.595396   14.908369    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852021    4.408200   14.925394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391462    6.237869   15.736082    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159625    8.425240   15.758194    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086272    5.853852   16.537774    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870103    8.060878   16.546520    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776408    5.463361   17.398745    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.572199    7.689495   17.462822    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473952    5.130981   18.174711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281809    7.343775   18.175726    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177557    4.765134   19.016515    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977738    6.979345   19.012603    ( 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 01:17:10  -139.784405  -2.14
iter:   2 01:18:18  -148.554726  -1.94  -2.17
iter:   3 01:19:27  -139.232153  -2.37  -1.79
iter:   4 01:20:36  -138.395761  -3.03  -2.33
iter:   5 01:21:46  -138.345491  -3.60  -2.84
iter:   6 01:22:51  -138.340294c -4.24  -2.92
iter:   7 01:23:50  -138.327929c -4.67  -3.05
iter:   8 01:24:45  -138.324215c -4.48  -3.19
iter:   9 01:25:42  -138.323600c -4.89  -3.36
iter:  10 01:26:45  -138.324289c -5.41  -3.49
iter:  11 01:27:50  -138.323389c -5.59  -3.49
iter:  12 01:28:54  -138.323620c -5.32  -3.61
iter:  13 01:29:58  -138.323430c -5.87  -3.75
iter:  14 01:31:03  -138.323821c -6.05  -3.85
iter:  15 01:32:07  -138.323176c -6.04  -3.83
iter:  16 01:33:12  -138.323116c -6.24  -4.07c
iter:  17 01:34:16  -138.322989c -6.64  -4.12c
iter:  18 01:35:20  -138.322975c -6.83  -4.18c
iter:  19 01:36:24  -138.322896c -6.96  -4.26c
iter:  20 01:37:28  -138.322978c -7.04  -4.31c
iter:  21 01:38:33  -138.322890c -7.37  -4.32c
iter:  22 01:39:36  -138.322938c -7.42c -4.50c

Converged after 22 iterations.

Dipole moment: (-152.915075, 1.307291, -0.109126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -242.860135
Potential:      +37.293065
External:        +0.000000
XC:             +71.995799
Entropy (-ST):   -2.673129
Local:           -3.415102
--------------------------
Free energy:   -139.659503
Extrapolated:  -138.322938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41544    1.46345
  0   358     -0.41104    1.44602
  0   359     -0.39251    1.36882
  0   360     -0.35821    1.21225

  1   357     -0.35601    1.20176
  1   358     -0.34644    1.15542
  1   359     -0.33037    1.07618
  1   360     -0.31196    0.98431


Fermi level: -0.31510

No gap

Forces in eV/Ang:
  0 Pd    0.05054   -0.07776    0.05154
  1 Pd   -0.01066   -0.02503    0.08913
  2 Pd    0.00290   -0.02064    0.04289
  3 Au    0.01409   -0.01294   -0.08231
  4 Pd   -0.07427    0.03315   -0.08229
  5 Au   -0.05129    0.03667   -0.13791
  6 Pd    0.06346   -0.05617    0.08800
  7 Pd   -0.05334    0.02585    0.11570
  8 Au    0.01122   -0.05235   -0.07629
  9 Au    0.07502    0.02417   -0.06805
 10 Pd   -0.06356    0.00468   -0.09800
 11 Pd   -0.02051    0.01627   -0.14702
 12 Pd    0.05708   -0.03770    0.02211
 13 Pd   -0.00083   -0.03571    0.09624
 14 Pd    0.01225   -0.01423   -0.09468
 15 Pd    0.00649   -0.01069   -0.08849
 16 Pd    0.06369   -0.02849   -0.07066
 17 Pd    0.02093    0.00236    0.03303
 18 Pd   -0.02693    0.02036    0.05534
 19 Pd   -0.03063    0.02500    0.08480
 20 Pd   -0.01445   -0.00837    0.02062
 21 Pd    0.00433    0.01230    0.02632
 22 Pd   -0.09641    0.07895   -0.04921
 23 Au   -0.02120    0.01336   -0.02976
 24 Pd   -0.01364    0.02198    0.10101
 25 Pd    0.10192   -0.03112    0.07136
 26 Pd    0.03896    0.01358    0.03099
 27 Pd    0.00989   -0.03375   -0.00244
 28 Au   -0.03000    0.04280   -0.13687
 29 Pd   -0.03353    0.04887   -0.06034
 30 Pd   -0.09768    0.05522    0.06126
 31 Pd   -0.00442    0.04669    0.12169
 32 Pd    0.03558    0.03351    0.02709
 33 Au   -0.06282   -0.07902    0.01586
 34 Pd   -0.00271    0.06189   -0.08947
 35 Pd   -0.03179    0.01171   -0.01331
 36 Pd    0.04194   -0.00966    0.08104
 37 Pd    0.05694   -0.04803    0.02461
 38 Pd   -0.03496    0.00681    0.02470
 39 Pd    0.02956    0.01418   -0.06768
 40 Pd    0.01354   -0.02146    0.04553
 41 Pd    0.03480   -0.04817   -0.06261
 42 Pd   -0.02064    0.02204    0.07331
 43 Au   -0.00296    0.00152    0.09271
 44 Pd    0.04717   -0.01708    0.01703
 45 Pd    0.03029   -0.03403    0.02660
 46 Au   -0.01562    0.01488   -0.02862
 47 Au   -0.01333    0.02105   -0.01923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342822   -0.050713   10.073461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.065456    2.182371   10.099266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592421    4.064735   10.798506    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787897    1.833664   10.660323    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285519    3.697999   11.555431    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.507017    1.498985   11.483313    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925415    3.332404   12.480316    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154859    1.117656   12.480198    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691945    2.929842   13.294109    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883589    0.711822   13.294191    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411455    2.550252   14.115840    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612902    0.344133   14.116549    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069841    2.213571   14.929141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294958   -0.002592   14.910581    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778554    1.838111   15.755483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581699    4.046297   15.766447    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503468    1.458689   16.535113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302983    3.656981   16.543391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216487    1.100551   17.411701    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995095    3.279973   17.415026    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887696    0.748773   18.164972    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670299    2.931423   18.171249    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537566    0.407741   18.939400    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361711    2.558148   19.005608    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871152    4.414857   10.100681    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728816    6.550438   10.073591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141309    8.409938   10.817340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395929    6.234113   10.822310    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.844019    8.035477   11.485386    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028025    5.863932   11.575663    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553864    7.717070   12.479199    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730562    5.517321   12.474585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298375    7.316066   13.292345    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510560    5.129809   13.283707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975906    6.941026   14.112589    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193609    4.763215   14.105513    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652226    6.592900   14.921618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857370    4.401796   14.932033    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386253    6.241561   15.740493    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159406    8.426346   15.753255    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090981    5.847825   16.544970    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875960    8.051034   16.536277    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773513    5.460784   17.416772    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.572755    7.689294   17.496830    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480585    5.127240   18.173555    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288551    7.340546   18.176279    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174492    4.768206   19.010389    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.975981    6.986627   19.007537    ( 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 01:41:14  -138.706549  -2.12
iter:   2 01:42:24  -138.850387  -2.72  -2.47
iter:   3 01:43:41  -138.981158c -3.07  -2.47
iter:   4 01:45:03  -138.414103  -3.52  -2.36
iter:   5 01:46:22  -138.389748  -4.19  -2.89
iter:   6 01:47:28  -138.386968c -4.42  -3.11
iter:   7 01:48:32  -138.384463c -4.54  -3.20
iter:   8 01:49:43  -138.383806c -4.86  -3.35
iter:   9 01:50:55  -138.382995c -4.97  -3.46
iter:  10 01:52:02  -138.384184c -5.28  -3.66
iter:  11 01:53:11  -138.383075c -5.61  -3.59
iter:  12 01:54:07  -138.382938c -5.87  -3.75
iter:  13 01:55:01  -138.382766c -5.85  -3.88
iter:  14 01:56:04  -138.382636c -6.07  -4.06c
iter:  15 01:57:00  -138.382585c -6.45  -4.15c
iter:  16 01:58:04  -138.382543c -6.77  -4.20c
iter:  17 01:59:15  -138.382597c -6.83  -4.24c
iter:  18 02:00:26  -138.382618c -6.85  -4.31c
iter:  19 02:01:37  -138.382609c -6.89  -4.14c
iter:  20 02:02:43  -138.382608c -7.42c -4.48c

Converged after 20 iterations.

Dipole moment: (-152.746381, 2.891058, -0.100108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.857677
Potential:      +38.040434
External:        +0.000000
XC:             +72.150612
Entropy (-ST):   -2.659911
Local:           -3.386021
--------------------------
Free energy:   -139.712563
Extrapolated:  -138.382608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42183    1.45228
  0   358     -0.41805    1.43714
  0   359     -0.40167    1.36859
  0   360     -0.36667    1.20867

  1   357     -0.36247    1.18847
  1   358     -0.35292    1.14208
  1   359     -0.33647    1.06069
  1   360     -0.31869    0.97190


Fermi level: -0.32431

No gap

Forces in eV/Ang:
  0 Pd   -0.02497   -0.00055    0.02032
  1 Pd    0.00564   -0.01135    0.01669
  2 Pd   -0.04594   -0.03043    0.00757
  3 Au   -0.03074    0.03966   -0.05440
  4 Pd    0.01454   -0.02769    0.01107
  5 Au    0.06168   -0.06955   -0.06726
  6 Pd    0.00822   -0.00544    0.02976
  7 Pd   -0.04726   -0.01944    0.06206
  8 Au   -0.01184    0.01200   -0.07459
  9 Au   -0.01815    0.01440   -0.07031
 10 Pd   -0.00163   -0.01285   -0.03746
 11 Pd    0.01143   -0.00556   -0.07051
 12 Pd   -0.01652   -0.02219    0.03956
 13 Pd   -0.03580    0.00012    0.06733
 14 Pd    0.06225   -0.02936   -0.00118
 15 Pd    0.01123   -0.06184   -0.01608
 16 Pd   -0.01086   -0.00838   -0.06822
 17 Pd   -0.01831   -0.01593   -0.06197
 18 Pd   -0.02386   -0.01838    0.02170
 19 Pd    0.00311   -0.00161    0.01635
 20 Pd   -0.02430   -0.00457   -0.02029
 21 Pd    0.00888    0.03228   -0.03703
 22 Pd   -0.03181    0.03084    0.00612
 23 Au   -0.01509   -0.00032    0.00096
 24 Pd   -0.00087   -0.00349    0.03075
 25 Pd    0.00378    0.02159    0.02000
 26 Pd    0.02445    0.04395    0.01425
 27 Pd   -0.00236   -0.01756    0.05232
 28 Au    0.07646   -0.04766   -0.06417
 29 Pd    0.05281   -0.01548    0.02814
 30 Pd   -0.00887   -0.00025    0.04346
 31 Pd    0.00347    0.05088    0.06343
 32 Pd   -0.08253    0.01102   -0.00485
 33 Au   -0.03052    0.07994   -0.01023
 34 Pd    0.01206    0.00336   -0.03299
 35 Pd   -0.01006   -0.00005   -0.00932
 36 Pd    0.01651    0.02515    0.06839
 37 Pd    0.01345    0.01384    0.04171
 38 Pd    0.00554   -0.02011    0.01310
 39 Pd    0.05779   -0.00291   -0.02964
 40 Pd    0.01004    0.01827   -0.06407
 41 Pd    0.02013    0.01017   -0.06318
 42 Pd    0.02719    0.02092    0.02908
 43 Au   -0.00880    0.00392    0.03224
 44 Pd   -0.00963   -0.00134    0.00946
 45 Pd   -0.00859    0.00796    0.01150
 46 Au   -0.00500    0.00413    0.04567
 47 Au    0.00192    0.01720    0.01699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347954   -0.058888   10.082967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063984    2.178609   10.113135    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587683    4.062298   10.800073    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786869    1.835745   10.640996    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284226    3.699752   11.546732    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508823    1.496729   11.458241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925586    3.331602   12.489498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146258    1.118304   12.493947    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691207    2.925413   13.280031    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887625    0.714001   13.280615    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410569    2.548348   14.107559    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614150    0.343133   14.100632    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069555    2.211686   14.936384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292416   -0.005239   14.922792    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784553    1.834788   15.753523    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583278    4.041070   15.764771    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507011    1.455860   16.524709    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303770    3.654567   16.537964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215517    1.099341   17.419504    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995654    3.279598   17.423640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883698    0.748773   18.160800    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670176    2.935607   18.166178    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.525694    0.418059   18.931036    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357104    2.558142   19.002890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870302    4.417613   10.116613    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.739433    6.547336   10.083853    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.143493    8.414164   10.820644    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397571    6.230968   10.828675    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847051    8.034335   11.460884    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027619    5.864347   11.571352    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548153    7.720912   12.489142    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727864    5.525660   12.488726    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291312    7.316200   13.293838    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.507580    5.135641   13.283530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977405    6.942304   14.105193    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192049    4.763725   14.103638    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655290    6.594850   14.933957    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859259    4.402046   14.939794    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385334    6.240975   15.743384    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164709    8.425652   15.750677    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094159    5.847755   16.540085    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880060    8.048685   16.526797    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775869    5.461468   17.426651    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571776    7.689946   17.514013    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481250    5.125454   18.173434    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290237    7.341062   18.176822    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172875    4.769761   19.013324    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.975734    6.991627   19.007171    ( 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 02:04:19  -138.475299  -2.66
iter:   2 02:05:26  -139.088581  -3.19  -2.82
iter:   3 02:06:41  -138.427912  -3.54  -2.35
iter:   4 02:07:51  -138.407306  -4.34  -3.05
iter:   5 02:09:09  -138.405212c -4.69  -3.30
iter:   6 02:10:37  -138.404312c -4.85  -3.41
iter:   7 02:11:44  -138.404101c -5.11  -3.54
iter:   8 02:12:58  -138.404273c -5.45  -3.66
iter:   9 02:14:04  -138.403930c -5.52  -3.70
iter:  10 02:15:19  -138.403724c -5.88  -3.76
iter:  11 02:17:27  -138.403412c -5.95  -3.91
iter:  12 02:18:48  -138.403440c -6.28  -4.07c
iter:  13 02:19:57  -138.403379c -6.41  -4.16c
iter:  14 02:21:02  -138.403355c -6.55  -4.32c
iter:  15 02:22:08  -138.403356c -6.87  -4.44c
iter:  16 02:23:13  -138.403367c -7.15  -4.49c
iter:  17 02:24:17  -138.403326c -7.30  -4.48c
iter:  18 02:25:24  -138.403352c -7.38  -4.42c
iter:  19 02:26:29  -138.403329c -7.60c -4.68c

Converged after 19 iterations.

Dipole moment: (-152.372854, 3.458410, -0.097137) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.654871
Potential:      +37.805913
External:        +0.000000
XC:             +72.165639
Entropy (-ST):   -2.652657
Local:           -3.393681
--------------------------
Free energy:   -139.729657
Extrapolated:  -138.403329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42485    1.44733
  0   358     -0.42115    1.43242
  0   359     -0.40597    1.36874
  0   360     -0.37167    1.21223

  1   357     -0.36529    1.18153
  1   358     -0.35557    1.13417
  1   359     -0.33887    1.05145
  1   360     -0.32111    0.96268


Fermi level: -0.32857

No gap

Forces in eV/Ang:
  0 Pd   -0.01830    0.00330    0.00114
  1 Pd   -0.00250   -0.00653   -0.00283
  2 Pd   -0.02006   -0.02237    0.00715
  3 Au   -0.00804    0.01646   -0.02939
  4 Pd    0.00325   -0.03259    0.04029
  5 Au    0.04235   -0.04770   -0.03267
  6 Pd    0.00024   -0.00091    0.02341
  7 Pd   -0.00445   -0.03266    0.02235
  8 Au    0.00381    0.04621   -0.01847
  9 Au   -0.04555   -0.01166   -0.01007
 10 Pd   -0.02677    0.01306   -0.02969
 11 Pd   -0.01267    0.00927   -0.03266
 12 Pd    0.01260   -0.03138    0.02314
 13 Pd   -0.01393    0.00378    0.04748
 14 Pd    0.03355   -0.01843   -0.04197
 15 Pd    0.00133   -0.04261   -0.04430
 16 Pd   -0.02564   -0.00296   -0.02817
 17 Pd   -0.01296    0.00145   -0.01402
 18 Pd   -0.01728   -0.00994    0.01212
 19 Pd   -0.00910    0.00907   -0.00105
 20 Pd   -0.01519   -0.00111   -0.02075
 21 Pd    0.00052    0.02098   -0.02772
 22 Pd   -0.01083    0.00984    0.01054
 23 Au    0.00059    0.00776   -0.01175
 24 Pd    0.00388    0.00119    0.00278
 25 Pd   -0.00954    0.01521   -0.00409
 26 Pd    0.01420    0.01136    0.01185
 27 Pd    0.00731   -0.00486    0.03638
 28 Au    0.05092   -0.03039   -0.03004
 29 Pd    0.03997    0.00310    0.04923
 30 Pd    0.01486   -0.01202    0.01102
 31 Pd    0.02293    0.01071    0.02676
 32 Pd   -0.02467    0.04265    0.00359
 33 Au   -0.04111    0.01660    0.00795
 34 Pd   -0.01263    0.02342   -0.02098
 35 Pd   -0.00743    0.00149   -0.01042
 36 Pd    0.00748    0.00659    0.05003
 37 Pd    0.02677   -0.00755    0.02258
 38 Pd    0.01533   -0.01993    0.02594
 39 Pd    0.03915    0.00596   -0.04879
 40 Pd   -0.00534    0.01426   -0.01227
 41 Pd    0.00394    0.02096   -0.02203
 42 Pd    0.00910    0.01999    0.01556
 43 Au   -0.00932    0.00604    0.01748
 44 Pd    0.00629    0.00436    0.00979
 45 Pd   -0.00394   -0.00903    0.00661
 46 Au    0.00016    0.00472    0.01468
 47 Au   -0.00527    0.00031   -0.00317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350326   -0.064598   10.088918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061929    2.175299   10.122231    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583155    4.058142   10.802116    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787084    1.837330   10.625589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283175    3.697417   11.546339    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.512416    1.491223   11.437967    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925319    3.331073   12.498623    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141835    1.114548   12.504585    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691828    2.927832   13.269022    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885408    0.713412   13.270984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405744    2.549825   14.098143    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612136    0.344353   14.086079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071929    2.206774   14.943842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290187   -0.006879   14.936410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791207    1.830857   15.745793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584300    4.033720   15.757904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506179    1.453694   16.516548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303216    3.653722   16.535000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213210    1.097661   17.426153    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994464    3.280853   17.428944    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879468    0.748709   18.155107    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669816    2.940514   18.159593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.516736    0.425784   18.925834    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354418    2.559374   18.998633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870304    4.420298   10.127391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.745808    6.546221   10.089479    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146365    8.417004   10.824451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400253    6.228734   10.836850    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853035    8.032429   11.441310    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030791    5.865819   11.574785    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546993    7.721690   12.496382    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729398    5.530674   12.500438    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285812    7.322002   13.295622    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500795    5.138988   13.285085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975937    6.946708   14.097700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190157    4.764345   14.100714    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658076    6.596068   14.947990    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863855    4.400575   14.947420    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386813    6.238464   15.749024    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171723    8.425909   15.743309    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095270    5.849132   16.537932    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882696    8.049680   16.520024    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777735    5.464182   17.435038    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569789    7.691427   17.527951    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483185    5.124678   18.174297    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291500    7.339730   18.177483    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171941    4.771490   19.015422    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974607    6.994633   19.005227    ( 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 02:28:00  -138.464133  -2.75
iter:   2 02:28:54  -138.798865  -3.36  -2.88
iter:   3 02:29:50  -138.438573  -3.72  -2.46
iter:   4 02:30:48  -138.418603  -4.48  -3.04
iter:   5 02:31:45  -138.416130c -4.85  -3.29
iter:   6 02:32:54  -138.415473c -5.07  -3.41
iter:   7 02:34:03  -138.415239c -5.16  -3.52
iter:   8 02:35:14  -138.415021c -5.43  -3.68
iter:   9 02:36:25  -138.416342c -5.72  -3.80
iter:  10 02:37:35  -138.414762c -5.77  -3.63
iter:  11 02:38:41  -138.414606c -6.03  -3.97
iter:  12 02:39:48  -138.414583c -6.34  -4.07c
iter:  13 02:41:00  -138.414480c -6.62  -4.17c
iter:  14 02:42:25  -138.414465c -6.65  -4.30c
iter:  15 02:43:44  -138.414630c -6.63  -4.45c
iter:  16 02:44:57  -138.414435c -7.06  -4.20c
iter:  17 02:46:14  -138.414443c -7.49c -4.55c

Converged after 17 iterations.

Dipole moment: (-152.178607, 3.775311, -0.095545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.363016
Potential:      +37.524009
External:        +0.000000
XC:             +72.130235
Entropy (-ST):   -2.646225
Local:           -3.382558
--------------------------
Free energy:   -139.737555
Extrapolated:  -138.414443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42761    1.44718
  0   358     -0.42312    1.42902
  0   359     -0.40848    1.36749
  0   360     -0.37584    1.21873

  1   357     -0.36721    1.17729
  1   358     -0.35679    1.12638
  1   359     -0.34009    1.04353
  1   360     -0.32277    0.95699


Fermi level: -0.33138

No gap

Forces in eV/Ang:
  0 Pd    0.00329   -0.00448   -0.01337
  1 Pd    0.00006   -0.00044   -0.00184
  2 Pd    0.00802   -0.00263   -0.00663
  3 Au   -0.00322   -0.00275   -0.00218
  4 Pd    0.00079   -0.02455    0.05257
  5 Au    0.01544   -0.01774    0.00402
  6 Pd   -0.00374   -0.00056    0.00123
  7 Pd   -0.00730   -0.01161   -0.00151
  8 Au   -0.01706    0.00074   -0.00470
  9 Au   -0.00301    0.01551   -0.00086
 10 Pd    0.00420   -0.00568   -0.00548
 11 Pd   -0.00211    0.00087   -0.01654
 12 Pd   -0.00995   -0.00407    0.00909
 13 Pd   -0.01372    0.00605    0.01684
 14 Pd    0.00143   -0.00104   -0.03000
 15 Pd    0.00371   -0.00302   -0.00654
 16 Pd   -0.01761    0.00157   -0.00222
 17 Pd   -0.00319   -0.00247   -0.01414
 18 Pd   -0.00939   -0.00896   -0.00103
 19 Pd   -0.00339    0.00378   -0.02029
 20 Pd   -0.00312    0.00721   -0.02860
 21 Pd   -0.00715    0.00415   -0.02641
 22 Pd    0.00192    0.00101    0.01308
 23 Au    0.00102    0.00142   -0.01129
 24 Pd    0.00148   -0.00038   -0.00274
 25 Pd   -0.00189   -0.00436   -0.01393
 26 Pd    0.00691   -0.00825   -0.00887
 27 Pd    0.00670   -0.00408    0.03011
 28 Au    0.01752   -0.00847    0.00473
 29 Pd    0.02453    0.00284    0.05181
 30 Pd    0.01270   -0.01027    0.00617
 31 Pd    0.00607    0.01077   -0.00214
 32 Pd   -0.02016   -0.00334    0.02140
 33 Au    0.00903    0.01827    0.01828
 34 Pd    0.00695   -0.00200    0.00468
 35 Pd   -0.00472    0.00294    0.01506
 36 Pd   -0.00379    0.01099    0.02121
 37 Pd   -0.00255    0.00793    0.00947
 38 Pd    0.00828   -0.00620    0.00715
 39 Pd    0.00110   -0.00403   -0.00692
 40 Pd   -0.00026    0.00570   -0.01321
 41 Pd   -0.00422    0.01556    0.00152
 42 Pd    0.00531    0.01281   -0.00130
 43 Au   -0.00217    0.00381    0.01031
 44 Pd   -0.00598    0.00882   -0.00262
 45 Pd   -0.00904    0.00370   -0.00623
 46 Au    0.00354   -0.00003    0.00038
 47 Au   -0.00078    0.00177   -0.00773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351114   -0.066462   10.088412    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061446    2.174461   10.123922    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582973    4.056541   10.801975    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786843    1.837300   10.622307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282914    3.693703   11.553067    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.514857    1.487563   11.434040    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925143    3.330593   12.501053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139833    1.112162   12.507140    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689819    2.928202   13.265233    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884904    0.715463   13.267998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404910    2.549525   14.094838    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611224    0.344896   14.079896    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071289    2.205012   14.946854    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287827   -0.006616   14.942106    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793146    1.829697   15.740044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585106    4.031459   15.755273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503834    1.453339   16.514285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302599    3.653200   16.532555    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211225    1.096124   17.427568    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993620    3.281740   17.427653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878037    0.749478   18.150276    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668970    2.942279   18.154786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514845    0.427762   18.926425    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353916    2.559888   18.996153    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870453    4.420884   10.129402    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.747040    6.545566   10.088856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.148227    8.416853   10.824359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401704    6.227576   10.842660    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.856733    8.031284   11.437638    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034800    5.866554   11.582300    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548181    7.720576   12.499019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730679    5.533246   12.503228    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281740    7.322963   13.298667    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500141    5.142145   13.287696    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976491    6.947677   14.096169    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188966    4.764883   14.101776    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658458    6.597773   14.954247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864726    4.401188   14.950513    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388115    6.237045   15.751282    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173703    8.425431   15.740622    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095504    5.850239   16.535809    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882871    8.051806   16.518567    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778835    5.466670   17.436857    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.568957    7.692326   17.532208    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482971    5.125536   18.174286    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290709    7.339809   18.176971    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172139    4.771913   19.015988    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974216    6.995550   19.003777    ( 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 02:47:53  -138.462610  -3.41
iter:   2 02:48:58  -138.454567  -3.65  -2.90
iter:   3 02:50:14  -138.435968c -4.39  -3.01
iter:   4 02:51:32  -138.417972c -5.00  -3.09
iter:   5 02:52:41  -138.417580c -5.50  -3.62
iter:   6 02:53:47  -138.417390c -5.59  -3.66
iter:   7 02:54:54  -138.417394c -5.92  -3.85
iter:   8 02:56:00  -138.417415c -6.07  -3.97
iter:   9 02:57:14  -138.417387c -6.39  -4.14c
iter:  10 02:58:33  -138.417305c -6.46  -4.27c
iter:  11 02:59:45  -138.417291c -6.82  -4.14c
iter:  12 03:00:58  -138.417214c -7.08  -4.28c
iter:  13 03:02:12  -138.417186c -7.25  -4.51c
iter:  14 03:03:28  -138.417198c -7.29  -4.65c
iter:  15 03:04:58  -138.417211c -7.55c -4.78c

Converged after 15 iterations.

Dipole moment: (-152.014736, 3.886968, -0.095182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -243.129637
Potential:      +37.343301
External:        +0.000000
XC:             +72.079913
Entropy (-ST):   -2.644584
Local:           -3.388496
--------------------------
Free energy:   -139.739503
Extrapolated:  -138.417211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42819    1.44838
  0   358     -0.42311    1.42785
  0   359     -0.40850    1.36639
  0   360     -0.37690    1.22245

  1   357     -0.36723    1.17603
  1   358     -0.35667    1.12440
  1   359     -0.34000    1.04171
  1   360     -0.32332    0.95833


Fermi level: -0.33165

No gap

Forces in eV/Ang:
  0 Pd    0.01347   -0.01168   -0.00940
  1 Pd   -0.00082    0.00125    0.00301
  2 Pd    0.01924    0.00050   -0.00104
  3 Au    0.00736   -0.01062    0.00056
  4 Pd    0.00346   -0.00313    0.03592
  5 Au   -0.00783    0.00048    0.00508
  6 Pd   -0.00679    0.00349   -0.00193
  7 Pd    0.01109   -0.00898   -0.00840
  8 Au    0.00192    0.01029   -0.00057
  9 Au   -0.00856   -0.00682    0.00048
 10 Pd   -0.00280   -0.00782    0.01291
 11 Pd    0.00375   -0.00368    0.00799
 12 Pd   -0.00922    0.00220   -0.00974
 13 Pd   -0.00770    0.00154   -0.00616
 14 Pd   -0.01142    0.00602   -0.01624
 15 Pd    0.00152    0.01209   -0.00162
 16 Pd   -0.00887    0.00259    0.00280
 17 Pd   -0.00302   -0.00241    0.00241
 18 Pd   -0.00217   -0.00148   -0.00382
 19 Pd   -0.00290    0.00200   -0.02011
 20 Pd    0.00418    0.00508   -0.02103
 21 Pd   -0.00450   -0.00548   -0.01747
 22 Pd    0.00063    0.00193    0.00514
 23 Au   -0.00150    0.00384   -0.00858
 24 Pd    0.00002   -0.00169    0.00113
 25 Pd    0.00804   -0.01095   -0.00905
 26 Pd    0.00293   -0.01743   -0.00367
 27 Pd    0.01119   -0.00503    0.01110
 28 Au   -0.00209    0.00655    0.00737
 29 Pd   -0.00124   -0.00040    0.03349
 30 Pd    0.00298   -0.00255   -0.00236
 31 Pd    0.00930   -0.00696   -0.00751
 32 Pd    0.01483    0.00878    0.01874
 33 Au   -0.00434   -0.01422    0.01841
 34 Pd    0.00431    0.00592    0.01551
 35 Pd    0.00810   -0.00233    0.01627
 36 Pd   -0.00340    0.00821   -0.00502
 37 Pd   -0.00613    0.00617   -0.00926
 38 Pd   -0.00204    0.00553    0.00495
 39 Pd   -0.01320   -0.00255   -0.00106
 40 Pd   -0.00008    0.00351    0.00397
 41 Pd   -0.00437    0.00948    0.00409
 42 Pd   -0.00093    0.00404   -0.00574
 43 Au   -0.00340    0.00556    0.01099
 44 Pd   -0.00306    0.00173   -0.00330
 45 Pd   -0.00060    0.00377   -0.00385
 46 Au    0.00188   -0.00060   -0.01056
 47 Au   -0.00457    0.00431   -0.00694

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.639    39.639   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.467   146.467   1.4% ||
Hamiltonian:                                22.690     0.124   0.0% |
 Atomic:                                     4.254     2.984   0.0% |
  XC Correction:                             1.270     1.270   0.0% |
 Calculate atomic Hamiltonians:             12.579    12.579   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.673     5.673   0.1% |
LCAO initialization:                       113.083     0.334   0.0% |
 LCAO eigensolver:                           6.578     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.254     0.254   0.0% |
  Orbital Layouts:                           0.536     0.536   0.0% |
  Potential matrix:                          5.616     5.616   0.1% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             104.848   104.848   1.0% |
 Set positions (LCAO WFS):                   1.323     0.304   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.698     0.698   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.472     0.472   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10367.083   417.970   3.9% |-|
 Davidson:                                8663.344  1617.066  15.1% |-----|
  Apply H:                                 858.423   842.955   7.8% |--|
   HMM T:                                   15.468    15.468   0.1% |
  Subspace diag:                          1454.175     0.042   0.0% |
   calc_h_matrix:                         1083.562   245.562   2.3% ||
    Apply H:                               838.001   822.515   7.7% |--|
     HMM T:                                 15.485    15.485   0.1% |
   diagonalize:                             34.745    34.745   0.3% |
   rotate_psi:                             335.826   335.826   3.1% ||
  calc. matrices:                         3180.555  1507.634  14.0% |-----|
   Apply H:                               1672.921  1642.889  15.3% |-----|
    HMM T:                                  30.032    30.032   0.3% |
  diagonalize:                             929.203   929.203   8.7% |--|
  rotate_psi:                              623.922   623.922   5.8% |-|
 Density:                                  793.831     0.007   0.0% |
  Atomic density matrices:                   1.682     1.682   0.0% |
  Mix:                                     325.899   325.899   3.0% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          466.128   466.121   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              459.015     2.296   0.0% |
  Atomic:                                   64.513    37.027   0.3% |
   XC Correction:                           27.486    27.486   0.3% |
  Calculate atomic Hamiltonians:           265.576   265.576   2.5% ||
  Communicate:                               0.238     0.238   0.0% |
  Poisson:                                   1.126     1.126   0.0% |
  XC 3D grid:                              125.266   125.266   1.2% |
 Orthonormalize:                            32.924     0.003   0.0% |
  calc_s_matrix:                             5.846     5.846   0.1% |
  inverse-cholesky:                          0.512     0.512   0.0% |
  projections:                              18.426    18.426   0.2% |
  rotate_psi_s:                              8.136     8.136   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      49.436    49.436   0.5% |
-------------------------------------------------------------------
Total:                                             10738.913 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 03:05:20 2023
