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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    71972
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.86 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Au     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 Au     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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     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 Au     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 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:26  -173.894926
iter:   2 14:23:42  -161.469047  -1.30  -1.20
iter:   3 14:24:59  -153.235423  -1.53  -1.27
iter:   4 14:26:14  -142.838849  -0.68  -1.33
iter:   5 14:27:30  -151.864743  -1.41  -1.65
iter:   6 14:28:45  -137.347869  -1.86  -1.60
iter:   7 14:30:02  -135.481151  -2.23  -1.84
iter:   8 14:31:18  -134.752940  -2.33  -1.92
iter:   9 14:32:33  -134.653937  -2.34  -2.02
iter:  10 14:33:49  -134.265914  -2.94  -2.12
iter:  11 14:35:06  -134.070699  -3.12  -2.19
iter:  12 14:36:21  -133.917521c -2.79  -2.30
iter:  13 14:37:37  -133.900115c -3.47  -2.46
iter:  14 14:38:53  -133.874153c -3.81  -2.55
iter:  15 14:40:10  -133.885455c -3.74  -2.64
iter:  16 14:41:26  -133.876548c -3.76  -2.69
iter:  17 14:42:42  -133.849718c -4.45  -2.75
iter:  18 14:43:59  -133.847559c -4.45  -2.91
iter:  19 14:44:57  -133.845939c -4.60  -2.97
iter:  20 14:45:54  -133.845591c -4.91  -3.05
iter:  21 14:46:52  -133.847172c -5.18  -3.12
iter:  22 14:48:04  -133.849112c -4.95  -3.17
iter:  23 14:49:26  -133.844106c -4.80  -3.15
iter:  24 14:50:48  -133.844145c -5.49  -3.39
iter:  25 14:52:10  -133.843805c -5.72  -3.46
iter:  26 14:53:42  -133.843137c -5.48  -3.52
iter:  27 14:55:19  -133.843815c -5.68  -3.83
iter:  28 14:56:41  -133.843077c -6.23  -3.74
iter:  29 14:58:05  -133.842968c -6.77  -4.05c
iter:  30 14:59:30  -133.842946c -6.54  -4.26c
iter:  31 15:00:53  -133.842952c -7.22  -4.51c
iter:  32 15:02:13  -133.842948c -7.31  -4.57c
iter:  33 15:03:24  -133.842953c -7.82c -4.77c

Converged after 33 iterations.

Dipole moment: (-157.672552, -0.578894, -0.008024) |e|*Ang

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

Kinetic:       -222.321778
Potential:      +25.110355
External:        +0.000000
XC:             +68.027567
Entropy (-ST):   -2.578570
Local:           -3.369812
--------------------------
Free energy:   -135.132238
Extrapolated:  -133.842953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51127    1.51969
  0   350     -0.47470    1.37402
  0   351     -0.46805    1.34506
  0   352     -0.44388    1.23451

  1   349     -0.44514    1.24050
  1   350     -0.42698    1.15324
  1   351     -0.41731    1.10571
  1   352     -0.39080    0.97360


Fermi level: -0.39608

No gap

Forces in eV/Ang:
  0 Pd    0.03180    0.05326    0.45373
  1 Pd   -0.01609   -0.13165    0.42716
  2 Pd    0.11248   -0.24515   -0.12075
  3 Pd    0.04941   -0.16693    0.16733
  4 Pd    0.05309   -0.27439   -0.41777
  5 Pd   -0.03067    0.00995   -0.23699
  6 Pd   -0.21113   -0.33097   -0.19049
  7 Pd   -0.04169    0.04010   -0.03071
  8 Pd    0.15368   -0.37007   -0.19040
  9 Pd   -0.00077   -0.13294   -0.13612
 10 Pd    0.01591   -0.25026   -0.13298
 11 Pd    0.04831   -0.14257   -0.16452
 12 Pd   -0.20827   -0.26052   -0.05112
 13 Pd    0.10746   -0.05126   -0.18704
 14 Au   -0.19475   -0.14729   -0.03552
 15 Pd    0.12892    0.28597    0.16398
 16 Au    0.29215   -0.06213   -0.29385
 17 Pd    0.23048    0.18909    0.31163
 18 Pd    0.30613   -0.04668    0.19388
 19 Pd   -0.06687   -0.03278    0.23426
 20 Pd   -0.24326   -0.09643   -0.00908
 21 Pd   -0.22862    0.30883    0.10487
 22 Au   -0.19676   -0.25262    0.33268
 23 Au    0.05766    0.15006    0.06792
 24 Au   -0.07742   -0.11084   -0.23055
 25 Pd    0.04547    0.11720    0.21040
 26 Pd    0.03698    0.13349    0.12191
 27 Au    0.17571    0.03422   -0.61742
 28 Pd   -0.09955    0.23138   -0.23654
 29 Pd   -0.10271    0.16772   -0.37962
 30 Pd   -0.11105    0.46489    0.01342
 31 Au   -0.10828    0.28049   -0.16668
 32 Pd    0.17880    0.37414    0.16473
 33 Au   -0.02886   -0.16469    0.22054
 34 Pd   -0.04103    0.37073    0.05365
 35 Au   -0.01253   -0.02012    0.09104
 36 Pd    0.05258    0.29741    0.17985
 37 Au    0.02011    0.09173    0.21451
 38 Pd   -0.05885    0.14347    0.31212
 39 Pd   -0.16661   -0.09543    0.01156
 40 Pd   -0.08606    0.07248    0.49038
 41 Pd   -0.10333   -0.42882    0.00780
 42 Pd    0.02134    0.02050    0.30245
 43 Pd    0.23200   -0.34535    0.16023
 44 Pd    0.03005    0.12481   -0.29487
 45 Pd    0.03140   -0.00863   -0.32179
 46 Pd    0.02813    0.20267   -0.56953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284066    0.005326   10.045373    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074463    2.185480   10.042716    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599355    4.006334   10.807312    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797862    1.815511   10.836120    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286194    3.636969   11.596996    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482633    1.466758   11.615074    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952552    3.264870   12.439111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174310    1.103332   12.455088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705882    2.894520   13.258507    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895250    0.719588   13.263935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384884    2.540060   14.083635    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592937    0.352184   14.080481    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055245    2.172593   14.911208    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291632   -0.005126   14.897616    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773446    1.817475   15.732154    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600999    4.059447   15.752105    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514914    1.459550   16.525708    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303934    3.683318   16.586256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209092    1.094654   17.393868    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966978    3.294689   17.397905    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871001    0.723238   18.192959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667652    2.962410   18.204354    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568431    0.341178   19.046521    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389059    2.580092   19.020045    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863516    4.386206    9.976945    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670992    6.607655   10.021040    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182177    8.441489   10.831578    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400864    6.232917   10.757644    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861303    8.084837   11.615119    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065801    5.879826   11.600811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552932    7.741747   12.459502    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758023    5.524661   12.441492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298766    7.366231   13.294020    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482814    5.113703   13.299600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969562    6.999449   14.102298    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.177225    4.761719   14.106037    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671703    6.625676   14.934305    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873269    4.406463   14.937771    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377408    6.243841   15.766918    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161818    8.418596   15.736863    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067466    5.870301   16.604131    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.860925    8.018817   16.555873    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770985    5.498663   17.404724    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587237    7.660723   17.390502    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488705    5.142653   18.164379    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284026    7.327954   18.161687    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976478    6.982643   18.956300    ( 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 15:05:25  -140.647182  -1.30
iter:   2 15:06:43  -136.265890  -1.77  -1.85
iter:   3 15:08:02  -138.925642  -2.23  -2.08
iter:   4 15:09:20  -134.967541  -2.53  -1.90
iter:   5 15:10:40  -134.508748  -2.99  -2.25
iter:   6 15:11:59  -134.285812  -3.17  -2.44
iter:   7 15:13:17  -134.229883c -3.48  -2.62
iter:   8 15:14:35  -134.216046c -3.55  -2.76
iter:   9 15:15:54  -134.212244c -4.18  -2.90
iter:  10 15:17:12  -134.216244c -4.27  -2.98
iter:  11 15:18:31  -134.208239c -4.51  -3.00
iter:  12 15:19:48  -134.204060c -4.76  -3.12
iter:  13 15:21:05  -134.203726c -5.12  -3.29
iter:  14 15:22:23  -134.202436c -5.03  -3.41
iter:  15 15:23:40  -134.202161c -5.28  -3.61
iter:  16 15:24:58  -134.202046c -5.61  -3.73
iter:  17 15:26:15  -134.202387c -5.84  -3.81
iter:  18 15:27:32  -134.201787c -6.15  -3.75
iter:  19 15:28:49  -134.201706c -6.38  -3.92
iter:  20 15:30:07  -134.201659c -6.53  -4.07c
iter:  21 15:31:25  -134.201635c -6.66  -4.16c
iter:  22 15:32:44  -134.201672c -6.96  -4.22c
iter:  23 15:34:02  -134.201719c -7.05  -4.27c
iter:  24 15:35:20  -134.201691c -7.02  -4.24c
iter:  25 15:36:35  -134.201747c -7.11  -4.33c
iter:  26 15:37:35  -134.201747c -7.34  -4.56c
iter:  27 15:38:34  -134.201743c -7.72c -4.72c

Converged after 27 iterations.

Dipole moment: (-157.499963, -0.790545, -0.005530) |e|*Ang

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

Kinetic:       -230.990500
Potential:      +32.291528
External:        +0.000000
XC:             +69.146148
Entropy (-ST):   -2.577852
Local:           -3.359993
--------------------------
Free energy:   -135.490669
Extrapolated:  -134.201743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51488    1.49979
  0   350     -0.48556    1.38205
  0   351     -0.47078    1.31719
  0   352     -0.44849    1.21373

  1   349     -0.45042    1.22292
  1   350     -0.43352    1.14127
  1   351     -0.41925    1.07079
  1   352     -0.39678    0.95855


Fermi level: -0.40507

No gap

Forces in eV/Ang:
  0 Pd    0.02416    0.05611    0.23502
  1 Pd    0.01685   -0.11791    0.13063
  2 Pd    0.04150   -0.04117   -0.03548
  3 Pd    0.03508   -0.02452   -0.00933
  4 Pd   -0.06486    0.00915   -0.20603
  5 Pd   -0.02114    0.03451   -0.25029
  6 Pd    0.00139    0.03740    0.07072
  7 Pd   -0.05346    0.00667    0.06386
  8 Pd   -0.02724   -0.04505   -0.00592
  9 Pd    0.00129    0.01348    0.01539
 10 Pd    0.02843   -0.04211   -0.10371
 11 Pd   -0.03993   -0.03816   -0.01716
 12 Pd   -0.07486   -0.04670    0.00008
 13 Pd    0.05082   -0.06124   -0.00654
 14 Au    0.04283   -0.06565    0.02188
 15 Pd    0.00724   -0.01308    0.06950
 16 Au    0.02452   -0.10135    0.09275
 17 Pd    0.15787    0.06272    0.16522
 18 Pd    0.05110    0.00225    0.13131
 19 Pd   -0.01915   -0.01669    0.14219
 20 Pd   -0.03871    0.00448   -0.01166
 21 Pd   -0.03524    0.01238   -0.00974
 22 Au   -0.04154    0.04606   -0.03364
 23 Au   -0.11115    0.00821   -0.07453
 24 Au    0.01319   -0.09880   -0.07700
 25 Pd    0.05503    0.04422    0.13899
 26 Pd    0.00526    0.04040    0.02875
 27 Au    0.03295   -0.07510   -0.13821
 28 Pd   -0.05241    0.10447   -0.19838
 29 Pd   -0.07331    0.04030   -0.15590
 30 Pd    0.05635    0.01363    0.01864
 31 Au   -0.08231   -0.00063    0.04586
 32 Pd   -0.04789   -0.04469   -0.04187
 33 Au    0.03289    0.09946   -0.12730
 34 Pd   -0.03058    0.02424   -0.00403
 35 Au    0.03806    0.05571   -0.02542
 36 Pd    0.02416    0.09413    0.01123
 37 Au    0.01059    0.05688   -0.02121
 38 Pd    0.05418    0.03621   -0.05949
 39 Pd   -0.03450   -0.03349   -0.00197
 40 Pd   -0.05851   -0.12506    0.15171
 41 Pd    0.06753   -0.00295   -0.01600
 42 Pd    0.00358   -0.03565    0.21178
 43 Pd    0.01542    0.02319    0.16880
 44 Pd    0.03527   -0.00285   -0.03099
 45 Pd    0.00233    0.00136   -0.05326
 46 Pd   -0.02073    0.10373   -0.20437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287516    0.013032   10.081105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076297    2.168993   10.065199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606150    3.997592   10.801135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802921    1.809991   10.837480    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279006    3.633982   11.565373    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479570    1.471156   11.580711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949559    3.264513   12.444961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167105    1.104755   12.462489    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704832    2.883427   13.254924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895398    0.719255   13.263789    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388622    2.531125   14.068875    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588746    0.345349   14.075903    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042908    2.162940   14.910451    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299498   -0.013433   14.894007    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775799    1.807187   15.734316    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603822    4.062123   15.763118    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.522311    1.446143   16.532721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326822    3.693873   16.611265    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219971    1.094231   17.412938    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963619    3.292143   17.418919    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862589    0.722344   18.191388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659888    2.968563   18.204726    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.560368    0.343062   19.047366    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376241    2.583351   19.011889    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863980    4.372382    9.964011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678447    6.614855   10.041303    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183379    8.448463   10.836944    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.407553    6.224184   10.731377    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853359    8.101165   11.587153    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055237    5.887300   11.575930    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558204    7.750393   12.461997    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746267    5.528788   12.444639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295550    7.366337   13.291334    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.486430    5.123477   13.287235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965183    7.007990   14.102606    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.181723    4.768276   14.104272    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675465    6.641721   14.938382    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.874874    4.414840   14.938375    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383195    6.250449   15.764273    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155074    8.413043   15.736794    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058973    5.855993   16.630157    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867689    8.012026   16.554019    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771746    5.494582   17.435328    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592613    7.658401   17.413682    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493497    5.144173   18.156144    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284783    7.327991   18.150308    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974348    6.998450   18.922607    ( 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 15:40:01  -136.031122  -1.92
iter:   2 15:41:01  -136.110311  -2.19  -2.14
iter:   3 15:42:24  -136.912542  -2.49  -2.17
iter:   4 15:43:47  -134.369785  -3.05  -2.05
iter:   5 15:45:11  -134.307840  -3.73  -2.75
iter:   6 15:46:34  -134.294481c -3.88  -2.89
iter:   7 15:47:57  -134.292182c -4.24  -2.99
iter:   8 15:49:22  -134.282036c -4.38  -3.06
iter:   9 15:50:45  -134.281217c -4.78  -3.23
iter:  10 15:52:09  -134.280339c -5.17  -3.33
iter:  11 15:53:31  -134.279894c -4.87  -3.45
iter:  12 15:54:45  -134.279945c -5.55  -3.66
iter:  13 15:56:20  -134.280626c -5.73  -3.67
iter:  14 15:57:41  -134.279281c -5.93  -3.62
iter:  15 15:59:02  -134.279149c -5.68  -3.87
iter:  16 16:00:22  -134.279102c -6.19  -4.09c
iter:  17 16:01:44  -134.279133c -6.70  -4.15c
iter:  18 16:03:04  -134.279162c -6.85  -4.19c
iter:  19 16:04:24  -134.279169c -6.67  -4.27c
iter:  20 16:05:44  -134.279246c -7.15  -4.42c
iter:  21 16:07:05  -134.279207c -7.32  -4.37c
iter:  22 16:08:25  -134.279185c -7.51c -4.46c

Converged after 22 iterations.

Dipole moment: (-157.655890, -0.556054, -0.003626) |e|*Ang

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

Kinetic:       -232.653986
Potential:      +33.579213
External:        +0.000000
XC:             +69.482940
Entropy (-ST):   -2.566566
Local:           -3.404068
--------------------------
Free energy:   -135.562467
Extrapolated:  -134.279185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52207    1.49881
  0   350     -0.49358    1.38446
  0   351     -0.47576    1.30605
  0   352     -0.45301    1.19973

  1   349     -0.45649    1.21638
  1   350     -0.43919    1.13255
  1   351     -0.42353    1.05500
  1   352     -0.40328    0.95385


Fermi level: -0.41252

No gap

Forces in eV/Ang:
  0 Pd    0.03058    0.00255    0.05471
  1 Pd    0.03838   -0.05222    0.02931
  2 Pd   -0.05238    0.03673   -0.01513
  3 Pd   -0.00680    0.05686   -0.05148
  4 Pd   -0.01454    0.03732   -0.07260
  5 Pd   -0.03074    0.01259   -0.11513
  6 Pd    0.00632    0.08389    0.05735
  7 Pd   -0.00593    0.03463    0.10016
  8 Pd    0.01829    0.06427    0.03595
  9 Pd   -0.02808    0.02320    0.04023
 10 Pd   -0.04465    0.05919   -0.00177
 11 Pd    0.00856    0.03160   -0.03718
 12 Pd    0.01911    0.05520    0.06742
 13 Pd   -0.02630    0.00582    0.08484
 14 Au    0.00604    0.03692    0.01548
 15 Pd    0.03337   -0.04528   -0.05712
 16 Au    0.05200   -0.00853   -0.02390
 17 Pd    0.02173   -0.02942    0.00930
 18 Pd   -0.04018    0.01275    0.05726
 19 Pd    0.04966   -0.01467    0.03837
 20 Pd    0.02468    0.03803   -0.00368
 21 Pd   -0.01056   -0.04474   -0.01215
 22 Au   -0.02335    0.07651   -0.02286
 23 Au   -0.09618   -0.00615   -0.02936
 24 Au    0.03800   -0.05984    0.01877
 25 Pd    0.02039   -0.00595    0.08552
 26 Pd   -0.01662   -0.01970    0.00817
 27 Au    0.00433   -0.03057   -0.08490
 28 Pd    0.01459   -0.01732   -0.08009
 29 Pd    0.01760   -0.01393   -0.06857
 30 Pd   -0.02559   -0.06418    0.04536
 31 Au   -0.04871   -0.00279    0.00420
 32 Pd   -0.01906   -0.06819   -0.09082
 33 Au   -0.01687    0.00106   -0.05736
 34 Pd   -0.02673   -0.03956   -0.03219
 35 Au   -0.01049   -0.01080   -0.04299
 36 Pd    0.02958   -0.05062    0.02228
 37 Au    0.02379   -0.00867    0.08798
 38 Pd   -0.00295   -0.05690   -0.09252
 39 Pd    0.05008   -0.00480   -0.01011
 40 Pd    0.02289   -0.10196   -0.01998
 41 Pd    0.04522    0.02143   -0.06835
 42 Pd    0.00799   -0.02587    0.06281
 43 Pd   -0.01186    0.03826    0.09524
 44 Pd    0.02772   -0.00273    0.02224
 45 Pd   -0.02190   -0.00068    0.03758
 46 Pd   -0.03013    0.05954    0.00603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292328    0.015526   10.099222    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081398    2.157756   10.076814    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601971    3.998566   10.797047    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803595    1.814705   10.832431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275789    3.636242   11.546245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474838    1.473837   11.556735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948355    3.272839   12.452338    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164382    1.109630   12.476502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707766    2.886499   13.257374    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891949    0.721254   13.267924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384086    2.534805   14.064299    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589086    0.346762   14.069206    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041052    2.165891   14.918316    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298780   -0.015024   14.902528    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775949    1.808397   15.736543    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609411    4.058872   15.759679    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.532290    1.441480   16.529691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336418    3.693907   16.620317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219451    1.095430   17.425796    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968561    3.289514   17.430147    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862160    0.726264   18.190498    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655336    2.966353   18.203938    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554350    0.351484   19.046730    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.361576    2.584274   19.006691    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868336    4.360968    9.961835    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683044    6.616557   10.058049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181831    8.448503   10.839981    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410756    6.218495   10.710821    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852655    8.104344   11.569065    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054254    5.888382   11.559156    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555638    7.747310   12.468300    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736746    5.531118   12.444919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293485    7.360154   13.280418    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485038    5.124979   13.278465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960568    7.007369   14.099013    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.181433    4.768399   14.099064    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680353    6.641101   14.943205    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878329    4.416336   14.950709    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383873    6.245851   15.754040    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158655    8.410537   15.735594    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059244    5.840340   16.636897    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874305    8.010474   16.545149    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773048    5.490516   17.452306    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593830    7.660512   17.432036    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498268    5.144950   18.155147    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282441    7.327864   18.150292    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970269    7.010856   18.911814    ( 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 16:10:20  -134.710966  -2.46
iter:   2 16:11:40  -134.608562  -2.75  -2.43
iter:   3 16:13:03  -134.648243c -3.33  -2.57
iter:   4 16:14:29  -134.326306c -3.80  -2.46
iter:   5 16:15:53  -134.316930c -4.53  -3.09
iter:   6 16:17:15  -134.314546c -4.64  -3.27
iter:   7 16:18:35  -134.313222c -4.89  -3.38
iter:   8 16:19:55  -134.313036c -5.21  -3.51
iter:   9 16:21:15  -134.312625c -5.38  -3.62
iter:  10 16:22:35  -134.313946c -5.50  -3.80
iter:  11 16:23:54  -134.312627c -5.80  -3.56
iter:  12 16:25:15  -134.312496c -6.21  -3.93
iter:  13 16:26:36  -134.312359c -6.36  -4.06c
iter:  14 16:27:56  -134.312345c -6.24  -4.14c
iter:  15 16:29:13  -134.312270c -6.69  -4.33c
iter:  16 16:30:34  -134.312284c -7.00  -4.42c
iter:  17 16:31:52  -134.312424c -6.99  -4.44c
iter:  18 16:33:10  -134.312273c -7.15  -4.18c
iter:  19 16:34:28  -134.312273c -7.27  -4.60c
iter:  20 16:35:45  -134.312289c -7.80c -4.76c

Converged after 20 iterations.

Dipole moment: (-157.782707, -0.537956, -0.001882) |e|*Ang

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

Kinetic:       -234.335866
Potential:      +34.955776
External:        +0.000000
XC:             +69.716828
Entropy (-ST):   -2.558302
Local:           -3.369876
--------------------------
Free energy:   -135.591440
Extrapolated:  -134.312289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.52776    1.49400
  0   350     -0.50084    1.38570
  0   351     -0.48227    1.30399
  0   352     -0.45869    1.19352

  1   349     -0.46293    1.21385
  1   350     -0.44592    1.13139
  1   351     -0.42955    1.05025
  1   352     -0.40842    0.94470


Fermi level: -0.41949

No gap

Forces in eV/Ang:
  0 Pd    0.02497   -0.01587    0.00362
  1 Pd    0.02108   -0.02156    0.00908
  2 Pd   -0.03494    0.04098   -0.01662
  3 Pd   -0.01521    0.01690   -0.00705
  4 Pd   -0.00244    0.01172   -0.03111
  5 Pd   -0.01311    0.00750   -0.03919
  6 Pd    0.00993    0.04524    0.04189
  7 Pd   -0.01570    0.02820    0.08385
  8 Pd   -0.01391    0.04439    0.00212
  9 Pd   -0.00327    0.02487    0.00237
 10 Pd   -0.01312    0.04414   -0.01274
 11 Pd   -0.00440    0.02269   -0.04580
 12 Pd    0.01692    0.04729    0.07105
 13 Pd    0.01361   -0.00400    0.04925
 14 Au    0.03211    0.01801   -0.00059
 15 Pd    0.02676   -0.03381   -0.01835
 16 Au   -0.00948    0.01646   -0.03471
 17 Pd   -0.01174   -0.03279   -0.01906
 18 Pd   -0.01127   -0.00118    0.03909
 19 Pd    0.02506   -0.01521    0.04063
 20 Pd    0.01172    0.02018   -0.00371
 21 Pd    0.00709   -0.02340   -0.01404
 22 Au   -0.02224    0.04926   -0.01946
 23 Au   -0.05939    0.00243    0.01131
 24 Au    0.01814   -0.02186    0.02020
 25 Pd    0.01293   -0.00738    0.01155
 26 Pd   -0.00041   -0.02322    0.00678
 27 Au    0.00092   -0.01359   -0.05265
 28 Pd   -0.00124   -0.00201   -0.02177
 29 Pd    0.02125   -0.02239   -0.04578
 30 Pd   -0.00985   -0.02626    0.04705
 31 Au   -0.03240   -0.01548    0.04557
 32 Pd   -0.02231   -0.03094   -0.05700
 33 Au   -0.01651   -0.00607   -0.06915
 34 Pd   -0.00321   -0.03790   -0.04043
 35 Au   -0.00499   -0.02483   -0.03859
 36 Pd    0.00196   -0.05633    0.02387
 37 Au    0.01247    0.00768    0.04711
 38 Pd    0.01033   -0.02579   -0.02128
 39 Pd    0.01657   -0.01921    0.00519
 40 Pd    0.01911   -0.01441   -0.02907
 41 Pd    0.01965    0.00941   -0.04138
 42 Pd    0.02413    0.00410    0.02691
 43 Pd   -0.00928    0.00368    0.05104
 44 Pd    0.01312    0.00349    0.00784
 45 Pd   -0.00476   -0.00658    0.00699
 46 Pd   -0.02833    0.03406    0.03175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296592    0.017736   10.115276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085919    2.147799   10.087105    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598269    3.999429   10.793424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804192    1.818881   10.827958    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272938    3.638245   11.529298    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470645    1.476212   11.535491    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947288    3.280216   12.458875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161969    1.113949   12.488919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710365    2.889220   13.259545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888893    0.723024   13.271587    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380067    2.538065   14.060243    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589387    0.348013   14.063273    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039408    2.168506   14.925286    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298144   -0.016433   14.910079    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.776082    1.809469   15.738516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.614364    4.055991   15.756632    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.541131    1.437348   16.527005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.344920    3.693937   16.628338    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218989    1.096491   17.437188    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972941    3.287185   17.440095    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.861780    0.729736   18.189709    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651302    2.964395   18.203240    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.549018    0.358946   19.046167    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348581    2.585092   19.002085    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872197    4.350854    9.959907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687118    6.618064   10.072888    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180459    8.448539   10.842671    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413594    6.213454   10.692607    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852031    8.107160   11.553038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053384    5.889341   11.544293    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553365    7.744579   12.473885    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.728311    5.533183   12.445168    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291654    7.354675   13.270747    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483805    5.126310   13.270694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956480    7.006819   14.095830    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.181176    4.768509   14.094450    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684683    6.640552   14.947478    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881391    4.417661   14.961637    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384474    6.241778   15.744973    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161829    8.408317   15.734531    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059485    5.826472   16.642869    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880167    8.009098   16.537289    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774201    5.486912   17.467349    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594909    7.662383   17.448297    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502496    5.145637   18.154264    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280365    7.327751   18.150278    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.966655    7.021848   18.902252    ( 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 16:37:39  -134.588949  -2.58
iter:   2 16:38:45  -134.489862  -2.92  -2.52
iter:   3 16:39:45  -134.435071c -3.59  -2.70
iter:   4 16:40:45  -134.338687c -4.06  -2.69
iter:   5 16:41:53  -134.327763c -4.63  -3.10
iter:   6 16:43:18  -134.325807c -4.72  -3.33
iter:   7 16:44:44  -134.324902c -5.00  -3.46
iter:   8 16:46:09  -134.324600c -5.30  -3.57
iter:   9 16:47:34  -134.324504c -5.51  -3.69
iter:  10 16:48:57  -134.324909c -5.61  -3.85
iter:  11 16:50:21  -134.324228c -5.96  -3.74
iter:  12 16:51:44  -134.324262c -6.29  -3.89
iter:  13 16:53:08  -134.324090c -6.52  -4.05c
iter:  14 16:54:29  -134.324054c -6.38  -4.11c
iter:  15 16:55:42  -134.324029c -6.55  -4.33c
iter:  16 16:57:00  -134.324023c -7.07  -4.50c
iter:  17 16:58:17  -134.324008c -7.24  -4.50c
iter:  18 16:59:36  -134.324049c -7.34  -4.47c
iter:  19 17:00:54  -134.324016c -7.52c -4.63c

Converged after 19 iterations.

Dipole moment: (-157.860841, -0.513326, -0.000064) |e|*Ang

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

Kinetic:       -235.047881
Potential:      +35.500319
External:        +0.000000
XC:             +69.865843
Entropy (-ST):   -2.550577
Local:           -3.367008
--------------------------
Free energy:   -135.599305
Extrapolated:  -134.324016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53264    1.49030
  0   350     -0.50687    1.38646
  0   351     -0.48755    1.30136
  0   352     -0.46347    1.18834

  1   349     -0.46832    1.21163
  1   350     -0.45148    1.12994
  1   351     -0.43497    1.04810
  1   352     -0.41245    0.93561


Fermi level: -0.42535

No gap

Forces in eV/Ang:
  0 Pd    0.02337   -0.03905   -0.04158
  1 Pd    0.00890    0.01298   -0.00782
  2 Pd   -0.02180    0.05055   -0.01496
  3 Pd   -0.02407   -0.01491    0.03215
  4 Pd    0.00943   -0.00744    0.00749
  5 Pd   -0.00000    0.00468    0.03246
  6 Pd    0.01470    0.01175    0.02557
  7 Pd   -0.02069    0.02204    0.07177
  8 Pd   -0.04116    0.03162   -0.02459
  9 Pd    0.01576    0.02775   -0.02825
 10 Pd    0.01016    0.03450   -0.01724
 11 Pd   -0.01465    0.01923   -0.05244
 12 Pd    0.01756    0.04138    0.07732
 13 Pd    0.04741   -0.01189    0.02035
 14 Au    0.05484    0.00141   -0.01459
 15 Pd    0.02292   -0.02577    0.01138
 16 Au   -0.06278    0.04054   -0.04278
 17 Pd   -0.04942   -0.04394   -0.04743
 18 Pd    0.00770   -0.01066    0.01965
 19 Pd    0.00572   -0.01693    0.03712
 20 Pd    0.00342    0.00732   -0.00623
 21 Pd    0.02479   -0.00736   -0.01801
 22 Au   -0.02059    0.02634   -0.01878
 23 Au   -0.02645    0.01017    0.04508
 24 Au   -0.00252    0.01382    0.01874
 25 Pd    0.00764   -0.01478   -0.05350
 26 Pd    0.01265   -0.03277    0.00702
 27 Au   -0.00076    0.00134   -0.02611
 28 Pd   -0.01329    0.00734    0.03196
 29 Pd    0.02653   -0.03253   -0.02745
 30 Pd    0.00310    0.00353    0.05298
 31 Au   -0.01661   -0.02761    0.08049
 32 Pd   -0.02667    0.00053   -0.03140
 33 Au   -0.01733   -0.01288   -0.07955
 34 Pd    0.01687   -0.03715   -0.04729
 35 Au   -0.00315   -0.03707   -0.03292
 36 Pd   -0.01880   -0.06650    0.02457
 37 Au    0.00506    0.02084    0.01247
 38 Pd    0.02024   -0.00348    0.03663
 39 Pd   -0.01036   -0.02882    0.01852
 40 Pd    0.01961    0.06391   -0.04187
 41 Pd   -0.00183    0.00296   -0.01882
 42 Pd    0.03730    0.03016   -0.00895
 43 Pd   -0.01048   -0.02170    0.01032
 44 Pd   -0.00026    0.00576   -0.00686
 45 Pd    0.01001   -0.01105   -0.01950
 46 Pd   -0.02633    0.01149    0.05413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300018    0.014446   10.115337    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087968    2.146483   10.088976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595182    4.004695   10.791003    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801969    1.818453   10.829995    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273081    3.638070   11.525633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469571    1.477313   11.533152    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948528    3.283353   12.463186    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159247    1.117237   12.499286    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706855    2.893085   13.257669    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889696    0.726279   13.269735    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380095    2.542334   14.057416    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587949    0.350235   14.056557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040706    2.173295   14.934768    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302748   -0.018030   14.914043    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781671    1.809840   15.737588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617883    4.052623   15.757041    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.537067    1.440256   16.522214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.342256    3.689590   16.625744    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219636    1.095707   17.442125    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974608    3.284897   17.446413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862032    0.731366   18.188878    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.652765    2.963120   18.201237    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545613    0.363555   19.044051    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342535    2.586293   19.005329    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872948    4.349599    9.961254    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688957    6.616994   10.071398    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181374    8.445295   10.844058    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414235    6.212230   10.685380    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850512    8.108669   11.552020    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055754    5.886347   11.537713    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553182    7.744167   12.480598    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.724459    5.530894   12.453343    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288446    7.353227   13.265098    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.481805    5.125498   13.260619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957107    7.002928   14.090293    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.180840    4.764900   14.089957    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683915    6.633820   14.950984    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882675    4.420118   14.965574    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386713    6.240413   15.746218    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161591    8.404864   15.736107    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061457    5.829204   16.640264    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881554    8.009126   16.533411    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778213    5.488971   17.470417    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594107    7.660781   17.453577    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503568    5.146359   18.153381    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280836    7.326623   18.148334    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.963088    7.025837   18.905134    ( 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 17:02:47  -134.374676  -3.12
iter:   2 17:04:04  -134.345064  -3.72  -2.91
iter:   3 17:05:23  -134.343424c -4.39  -3.18
iter:   4 17:06:40  -134.341889c -4.73  -3.15
iter:   5 17:07:58  -134.333000c -5.14  -3.20
iter:   6 17:09:18  -134.332670c -5.40  -3.52
iter:   7 17:10:37  -134.332326c -5.34  -3.65
iter:   8 17:11:55  -134.332215c -5.81  -3.84
iter:   9 17:13:15  -134.332201c -6.14  -3.95
iter:  10 17:14:33  -134.332775c -6.10  -4.00c
iter:  11 17:15:53  -134.331933c -6.28  -3.77
iter:  12 17:17:10  -134.332016c -6.58  -4.09c
iter:  13 17:18:28  -134.331950c -7.03  -4.26c
iter:  14 17:19:46  -134.331942c -7.11  -4.35c
iter:  15 17:21:03  -134.331947c -7.10  -4.47c
iter:  16 17:22:21  -134.331960c -7.31  -4.61c
iter:  17 17:23:39  -134.331899c -7.60c -4.47c

Converged after 17 iterations.

Dipole moment: (-157.765503, -0.176787, 0.000235) |e|*Ang

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

Kinetic:       -235.656289
Potential:      +36.012811
External:        +0.000000
XC:             +69.951396
Entropy (-ST):   -2.550190
Local:           -3.364722
--------------------------
Free energy:   -135.606994
Extrapolated:  -134.331899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53458    1.49063
  0   350     -0.50804    1.38356
  0   351     -0.48962    1.30237
  0   352     -0.46506    1.18708

  1   349     -0.47030    1.21225
  1   350     -0.45398    1.13310
  1   351     -0.43620    1.04497
  1   352     -0.41401    0.93417


Fermi level: -0.42720

No gap

Forces in eV/Ang:
  0 Pd    0.01668   -0.02263   -0.00340
  1 Pd   -0.00261    0.00420    0.01405
  2 Pd   -0.01695    0.02199   -0.02287
  3 Pd   -0.01501   -0.00755    0.01689
  4 Pd    0.01038   -0.01669   -0.00426
  5 Pd    0.01390    0.00050    0.02965
  6 Pd   -0.00379   -0.02037    0.00875
  7 Pd    0.00144    0.00818    0.01686
  8 Pd   -0.01982    0.01895   -0.01467
  9 Pd   -0.01392    0.00217    0.01062
 10 Pd   -0.00399    0.00990   -0.00973
 11 Pd    0.00372   -0.00343   -0.02028
 12 Pd    0.03648    0.00906    0.06100
 13 Pd    0.00699   -0.00487    0.03051
 14 Au   -0.00341   -0.00920   -0.02991
 15 Pd    0.01807    0.01425   -0.01821
 16 Au   -0.00123   -0.00979   -0.02201
 17 Pd   -0.02506   -0.02011   -0.02497
 18 Pd   -0.02795   -0.00669    0.01594
 19 Pd   -0.00254    0.01276    0.02088
 20 Pd    0.00098   -0.00128   -0.00818
 21 Pd    0.00845    0.01471   -0.00365
 22 Au   -0.01144    0.00098   -0.01677
 23 Au   -0.00143    0.00665    0.02887
 24 Au   -0.00409    0.02124    0.01562
 25 Pd   -0.00975   -0.00888   -0.00719
 26 Pd   -0.00315   -0.01763    0.00740
 27 Au    0.00920    0.00425   -0.01595
 28 Pd    0.01369   -0.01947    0.02817
 29 Pd    0.00947   -0.02249   -0.02064
 30 Pd   -0.00529    0.00516    0.00763
 31 Au    0.01363    0.01310   -0.00057
 32 Pd   -0.00235   -0.00255   -0.00420
 33 Au    0.00274    0.00346   -0.01468
 34 Pd   -0.01692    0.00725   -0.02442
 35 Au   -0.01653    0.00696   -0.00989
 36 Pd    0.01279   -0.01696    0.02155
 37 Au   -0.01103   -0.01193    0.04449
 38 Pd    0.00889   -0.02248   -0.00506
 39 Pd    0.01529   -0.00094   -0.01877
 40 Pd    0.01958    0.03546   -0.03472
 41 Pd   -0.00681   -0.00592   -0.00685
 42 Pd    0.00937    0.02623   -0.00482
 43 Pd   -0.01584    0.00896   -0.00791
 44 Pd    0.00688    0.00116    0.00535
 45 Pd    0.00989   -0.01167   -0.00156
 46 Pd   -0.01345    0.00308    0.02982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304196    0.010116   10.116461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088802    2.145561   10.092642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591300    4.010133   10.786408    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799009    1.817455   10.832868    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274181    3.635925   11.521924    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470809    1.478118   11.534344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948578    3.282541   12.467053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157988    1.120062   12.507093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702478    2.897677   13.255001    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887842    0.728204   13.270864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379382    2.545756   14.054268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587718    0.350695   14.050491    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046263    2.176763   14.948011    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305773   -0.019690   14.920670    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783822    1.808578   15.733111    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.622214    4.052854   15.754555    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.535631    1.439461   16.517409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.338497    3.684982   16.621973    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215841    1.094517   17.447571    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975180    3.285593   17.453080    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862267    0.732158   18.187261    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654366    2.964435   18.199722    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542177    0.366428   19.040363    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338532    2.587740   19.010245    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873011    4.351211    9.963811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688751    6.615448   10.071042    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181214    8.441461   10.845904    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416017    6.211711   10.678804    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851677    8.106913   11.554070    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057848    5.881949   11.530713    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552491    7.744321   12.484920    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.724049    5.531766   12.456990    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286349    7.351500   13.261262    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.481431    5.126226   13.253167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954587    7.002159   14.084201    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178452    4.764625   14.086206    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685763    6.628682   14.955753    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881837    4.419665   14.974095    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389219    6.236391   15.745022    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163869    8.403078   15.733978    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064958    5.834091   16.634787    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881839    8.008467   16.530247    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781319    5.493250   17.472544    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591458    7.661830   17.456190    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505386    5.146778   18.153803    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282322    7.324470   18.147300    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.959332    7.028894   18.909649    ( 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 17:25:32  -134.438643  -3.13
iter:   2 17:26:49  -136.390000  -2.95  -2.72
iter:   3 17:28:07  -134.352333  -3.32  -2.10
iter:   4 17:29:25  -134.336285  -4.25  -3.13
iter:   5 17:30:42  -134.335904c -5.03  -3.54
iter:   6 17:31:59  -134.335369c -5.33  -3.59
iter:   7 17:33:16  -134.335089c -5.42  -3.73
iter:   8 17:34:33  -134.335018c -5.93  -3.91
iter:   9 17:35:51  -134.335143c -6.06  -4.03c
iter:  10 17:37:08  -134.335113c -6.24  -3.96
iter:  11 17:38:26  -134.334948c -6.53  -4.14c
iter:  12 17:39:42  -134.334999c -6.84  -4.35c
iter:  13 17:40:58  -134.334935c -7.07  -4.43c
iter:  14 17:42:15  -134.334936c -7.12  -4.55c
iter:  15 17:43:21  -134.334937c -7.35  -4.69c
iter:  16 17:44:20  -134.334948c -7.73c -4.77c

Converged after 16 iterations.

Dipole moment: (-157.635357, 0.133538, 0.001776) |e|*Ang

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

Kinetic:       -235.803027
Potential:      +36.124970
External:        +0.000000
XC:             +69.979491
Entropy (-ST):   -2.550328
Local:           -3.361217
--------------------------
Free energy:   -135.610111
Extrapolated:  -134.334948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53614    1.49128
  0   350     -0.50924    1.38270
  0   351     -0.49178    1.30583
  0   352     -0.46640    1.18681

  1   349     -0.47208    1.21408
  1   350     -0.45628    1.13753
  1   351     -0.43692    1.04159
  1   352     -0.41551    0.93468


Fermi level: -0.42859

No gap

Forces in eV/Ang:
  0 Pd   -0.00071   -0.00090    0.01534
  1 Pd   -0.00187   -0.00170    0.01310
  2 Pd    0.01050   -0.02055   -0.01025
  3 Pd    0.00610   -0.00526    0.00877
  4 Pd   -0.00586    0.00409   -0.00340
  5 Pd    0.00154    0.00949    0.01207
  6 Pd   -0.01111   -0.00813    0.00652
  7 Pd    0.01662   -0.00938   -0.01087
  8 Pd    0.00742    0.00390   -0.00642
  9 Pd   -0.01553   -0.01414   -0.00327
 10 Pd    0.00014   -0.01276    0.00977
 11 Pd    0.00715   -0.00316    0.01408
 12 Pd   -0.01302   -0.00935   -0.00130
 13 Pd   -0.00442    0.00549   -0.00212
 14 Au    0.00897    0.00223    0.00421
 15 Pd   -0.00971    0.00533   -0.01301
 16 Au    0.00058    0.00086    0.00074
 17 Pd    0.00661    0.01047    0.00060
 18 Pd   -0.00808   -0.00566    0.01492
 19 Pd   -0.01049    0.01685    0.01113
 20 Pd   -0.00955    0.00052   -0.01966
 21 Pd    0.00221    0.01602   -0.01664
 22 Au   -0.00570   -0.00278   -0.01062
 23 Au    0.00505    0.00125    0.00183
 24 Au   -0.00965    0.00688    0.00502
 25 Pd   -0.01083    0.00614    0.00003
 26 Pd    0.00863    0.00190    0.00358
 27 Au    0.00953   -0.01620   -0.01070
 28 Pd    0.00054   -0.00833    0.00580
 29 Pd   -0.00806   -0.01019   -0.00013
 30 Pd    0.00877    0.00656   -0.02231
 31 Au    0.00779    0.00477   -0.00268
 32 Pd    0.00804    0.00621    0.00909
 33 Au    0.00408   -0.00079    0.00124
 34 Pd   -0.00083    0.00871   -0.00646
 35 Au    0.00788   -0.00410   -0.00647
 36 Pd    0.00313    0.01686   -0.00884
 37 Au   -0.00462   -0.00003    0.00184
 38 Pd   -0.00226   -0.00024    0.00098
 39 Pd   -0.00426    0.01016   -0.00730
 40 Pd   -0.00388   -0.00222   -0.00705
 41 Pd   -0.01226   -0.00394    0.00573
 42 Pd   -0.00556    0.00611    0.00560
 43 Pd    0.01368   -0.00370   -0.01386
 44 Pd    0.00413    0.00089   -0.00227
 45 Pd   -0.00365    0.00162   -0.00890
 46 Pd    0.00302   -0.00576   -0.00396

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.863    42.862   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    155.681   155.681   1.3% ||
Hamiltonian:                                24.415     0.141   0.0% |
 Atomic:                                     3.351     2.187   0.0% |
  XC Correction:                             1.164     1.164   0.0% |
 Calculate atomic Hamiltonians:             14.109    14.109   0.1% |
 Communicate:                                0.298     0.298   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 6.419     6.419   0.1% |
LCAO initialization:                       122.112     0.373   0.0% |
 LCAO eigensolver:                           6.729     0.003   0.0% |
  Calculate projections:                     0.088     0.088   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.497     0.497   0.0% |
  Potential matrix:                          6.032     6.032   0.0% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             113.603   113.603   0.9% |
 Set positions (LCAO WFS):                   1.407     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.781     0.781   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.832     0.832   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               11954.262   756.646   6.1% |-|
 Davidson:                                9666.989  1822.077  14.7% |-----|
  Apply H:                                1030.985  1012.699   8.2% |--|
   HMM T:                                   18.286    18.286   0.1% |
  Subspace diag:                          1662.744     0.045   0.0% |
   calc_h_matrix:                         1252.295   244.008   2.0% ||
    Apply H:                              1008.287   989.346   8.0% |--|
     HMM T:                                 18.941    18.941   0.2% |
   diagonalize:                             46.455    46.455   0.4% |
   rotate_psi:                             363.948   363.948   2.9% ||
  calc. matrices:                         3552.935  1559.573  12.6% |----|
   Apply H:                               1993.362  1957.426  15.8% |-----|
    HMM T:                                  35.936    35.936   0.3% |
  diagonalize:                             858.731   858.731   7.0% |--|
  rotate_psi:                              739.518   739.518   6.0% |-|
 Density:                                  976.161     0.010   0.0% |
  Atomic density matrices:                   3.593     3.593   0.0% |
  Mix:                                     399.392   399.392   3.2% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          573.026   573.016   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              517.871     2.630   0.0% |
  Atomic:                                   73.347    52.109   0.4% |
   XC Correction:                           21.238    21.238   0.2% |
  Calculate atomic Hamiltonians:           311.306   311.306   2.5% ||
  Communicate:                               1.353     1.353   0.0% |
  Poisson:                                   1.497     1.497   0.0% |
  XC 3D grid:                              127.738   127.738   1.0% |
 Orthonormalize:                            36.593     0.004   0.0% |
  calc_s_matrix:                             5.730     5.730   0.0% |
  inverse-cholesky:                          0.947     0.947   0.0% |
  projections:                              21.322    21.322   0.2% |
  rotate_psi_s:                              8.590     8.590   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      53.877    53.877   0.4% |
-------------------------------------------------------------------
Total:                                             12354.091 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 17:44:37 2023
