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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 03:01:03 2023
Arch:   x86_64
Pid:    95191
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: -8249978.888572

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.55 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:02:44  -141.257646
iter:   2 03:03:16  -134.051987  -1.28  -1.20
iter:   3 03:03:47  -136.729068  -1.59  -1.25
iter:   4 03:04:19  -133.287926  -1.36  -1.25
iter:   5 03:04:51  -121.996188  -0.70  -1.29
iter:   6 03:05:22  -117.544824  -1.32  -1.59
iter:   7 03:05:54  -112.148954  -1.86  -1.77
iter:   8 03:06:25  -110.370944  -2.10  -1.82
iter:   9 03:06:57  -109.647865  -2.31  -1.91
iter:  10 03:07:29  -110.304026  -2.25  -2.01
iter:  11 03:08:00  -109.211248  -2.89  -2.04
iter:  12 03:08:32  -109.192547  -3.22  -2.16
iter:  13 03:09:04  -109.048369c -3.03  -2.21
iter:  14 03:09:35  -108.877760  -2.91  -2.28
iter:  15 03:10:06  -108.848846c -3.27  -2.44
iter:  16 03:10:38  -108.843705c -3.83  -2.55
iter:  17 03:11:10  -108.845853c -3.72  -2.64
iter:  18 03:11:48  -108.811518c -4.04  -2.65
iter:  19 03:12:41  -108.809343c -4.12  -2.83
iter:  20 03:13:19  -108.805211c -4.61  -2.92
iter:  21 03:14:08  -108.805908c -4.84  -2.98
iter:  22 03:14:57  -108.804433c -4.59  -3.05
iter:  23 03:15:44  -108.802579c -4.87  -3.19
iter:  24 03:16:31  -108.804745c -5.27  -3.41
iter:  25 03:17:21  -108.801843c -5.53  -3.50
iter:  26 03:18:13  -108.801921c -5.99  -3.83
iter:  27 03:18:57  -108.801639c -6.22  -4.03c
iter:  28 03:19:41  -108.801537c -6.36  -4.14c
iter:  29 03:20:27  -108.801582c -6.92  -4.21c
iter:  30 03:21:12  -108.801452c -7.18  -4.26c
iter:  31 03:21:57  -108.801761c -6.97  -4.27c
iter:  32 03:22:40  -108.801564c -7.41c -4.29c

Converged after 32 iterations.

Dipole moment: (1.114589, 0.389176, -0.101041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -184.072230
Potential:      +24.154770
External:        +0.000000
XC:             +54.849130
Entropy (-ST):   -2.107984
Local:           -2.679242
--------------------------
Free energy:   -109.855556
Extrapolated:  -108.801564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48699    1.40852
  0   283     -0.47328    1.34985
  0   284     -0.43963    1.19452
  0   285     -0.42409    1.11877

  1   282     -0.47037    1.33703
  1   283     -0.42724    1.13426
  1   284     -0.41470    1.07224
  1   285     -0.39558    0.97681


Fermi level: -0.40022

No gap

Forces in eV/Ang:
  0 Pd    0.25197    0.04932    0.60900
  1 Pd    0.13798   -0.17609    0.23534
  2 Pd   -0.18598    0.00885   -0.10723
  3 Pd    0.08721    0.00453    0.02985
  4 Au   -0.11924   -0.09394   -0.80245
  5 Pd   -0.16085   -0.16165   -0.21492
  6 Au    0.16227   -0.00792   -0.02281
  7 Pd   -0.14431   -0.28106   -0.04046
  8 Pd    0.05332   -0.18920    0.09935
  9 Pd    0.03262    0.01194    0.04016
 10 Pd   -0.04533   -0.31164    0.16451
 11 Pd    0.14834    0.15753    0.04319
 12 Pd   -0.01866   -0.28511   -0.18928
 13 Pd    0.00749   -0.00428   -0.00590
 14 Pd    0.00838   -0.16376   -0.31469
 15 Pd    0.00635   -0.02900   -0.28099
 16 Pd    0.02446   -0.39172   -0.25499
 17 Au    0.02763    0.09245   -0.17043
 18 Pd    0.04902   -0.25599    0.16031
 19 Au   -0.01792   -0.11229    0.61647
 20 Pd    0.05563   -0.22453   -0.04264
 21 Au   -0.12215   -0.12810    0.49869
 22 Pd    0.03354   -0.14278   -0.16859
 23 Au    0.00847   -0.11825    0.30760
 24 Pd    0.07558    0.08579    0.13875
 25 Pd   -0.05081   -0.02541    0.09485
 26 Pd   -0.04070    0.26254   -0.14293
 27 Pd   -0.05922    0.22553   -0.30836
 28 Pd   -0.08652    0.14011   -0.02486
 29 Au   -0.14658    0.11737    0.10258
 30 Pd    0.16311    0.25192    0.12506
 31 Pd   -0.06428    0.15123   -0.12758
 32 Pd   -0.00194    0.09938   -0.26894
 33 Pd    0.00450    0.20165    0.03238
 34 Pd    0.04902    0.38151    0.11735
 35 Au    0.02019    0.45391    0.38137
 36 Pd    0.07550    0.34576   -0.01062
 37 Pd   -0.21734    0.06084   -0.29675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304846    0.004932   10.129914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088280    2.180603   10.092547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568802    4.030941   10.877516    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801288    1.832296   10.891224    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267725    3.654293   11.627219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468732    1.449310   11.685972    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.988125    3.296526   12.524409    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162634    1.071000   12.522644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695315    2.912029   13.355850    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898413    0.733931   13.349931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377699    2.533417   14.181591    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602234    0.382121   14.169459    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072616    2.169701   14.965437    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280397   -0.000428   14.983775    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793406    1.815467   15.772121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588035    4.027155   15.775492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487263    1.426303   16.597317    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282412    3.672932   16.605773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181967    1.073507   17.458073    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970105    3.286089   17.503688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900714    0.710285   18.257003    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.677769    2.918139   18.311136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590754    0.352090   19.063633    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383079    2.552756   19.111251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876872    4.405003   10.082889    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659066    6.592095   10.078499    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378162    6.254521   10.873946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068560    5.884451   11.676628    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758079    5.509541   12.524204    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.470159    5.140899   13.356173    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193376    4.787985   14.177646    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657719    6.609759   14.971607    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869120    4.406362   14.957472    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382682    6.248433   15.806828    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079384    5.900050   16.634551    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768749    5.540921   17.480178    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492367    5.163738   18.260204    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155332    4.768876   19.050816    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:23:48  -119.038056  -1.43
iter:   2 03:24:35  -166.814560  -0.92  -1.70
iter:   3 03:25:20  -116.279398  -1.61  -1.34
iter:   4 03:26:04  -110.133339  -2.07  -1.86
iter:   5 03:26:50  -109.286310  -2.54  -2.25
iter:   6 03:27:36  -109.292191  -3.13  -2.44
iter:   7 03:28:20  -109.178603c -3.32  -2.44
iter:   8 03:29:05  -109.096885c -4.11  -2.56
iter:   9 03:29:50  -109.079891c -3.57  -2.74
iter:  10 03:30:35  -109.072743c -4.10  -2.92
iter:  11 03:31:20  -109.067442c -4.68  -3.02
iter:  12 03:32:04  -109.066502c -4.89  -3.10
iter:  13 03:32:49  -109.093273c -4.70  -3.15
iter:  14 03:33:35  -109.064421c -4.56  -2.95
iter:  15 03:34:19  -109.064546c -5.19  -3.38
iter:  16 03:35:05  -109.064628c -5.35  -3.56
iter:  17 03:35:49  -109.064451c -5.42  -3.69
iter:  18 03:36:34  -109.064852c -5.75  -3.80
iter:  19 03:37:18  -109.063770c -6.06  -3.83
iter:  20 03:38:03  -109.064441c -6.35  -3.83
iter:  21 03:38:47  -109.064203c -6.46  -3.93
iter:  22 03:39:33  -109.064024c -6.65  -4.04c
iter:  23 03:40:17  -109.063905c -6.63  -4.13c
iter:  24 03:41:02  -109.063966c -6.79  -4.20c
iter:  25 03:41:47  -109.063927c -6.92  -4.34c
iter:  26 03:42:30  -109.064196c -7.15  -4.46c
iter:  27 03:43:15  -109.063983c -7.60c -4.44c

Converged after 27 iterations.

Dipole moment: (2.823604, 0.626716, -0.134230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.894949
Potential:      +27.988910
External:        +0.000000
XC:             +55.622630
Entropy (-ST):   -2.104272
Local:           -2.728438
--------------------------
Free energy:   -110.116120
Extrapolated:  -109.063983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49638    1.40388
  0   283     -0.48514    1.35579
  0   284     -0.44875    1.18787
  0   285     -0.43433    1.11746

  1   282     -0.47214    1.29779
  1   283     -0.43638    1.12756
  1   284     -0.43010    1.09655
  1   285     -0.40767    0.98470


Fermi level: -0.41073

No gap

Forces in eV/Ang:
  0 Pd    0.15677    0.03197    0.24030
  1 Pd    0.16776   -0.11346    0.12113
  2 Pd   -0.07309    0.02826    0.00156
  3 Pd    0.05171    0.01462   -0.02138
  4 Au   -0.09919    0.02088   -0.27953
  5 Pd   -0.09576    0.04533   -0.14779
  6 Au   -0.14875    0.04323   -0.01069
  7 Pd   -0.05880    0.09791    0.08029
  8 Pd    0.08137   -0.02036   -0.05584
  9 Pd    0.01795   -0.01178   -0.07382
 10 Pd    0.11152    0.04478   -0.17346
 11 Pd    0.03457   -0.08074   -0.10396
 12 Pd   -0.01486    0.01255   -0.00800
 13 Pd    0.04480   -0.06254   -0.02803
 14 Pd   -0.05201    0.10987    0.04783
 15 Pd   -0.12408   -0.02485    0.14070
 16 Pd    0.01293    0.07404    0.06645
 17 Au    0.02769   -0.08932   -0.01969
 18 Pd   -0.01459    0.09572    0.08799
 19 Au    0.06923    0.00284    0.17811
 20 Pd    0.06832   -0.01461   -0.04824
 21 Au    0.03664    0.04408    0.09998
 22 Pd    0.05273    0.00273   -0.04448
 23 Au   -0.03174   -0.04155   -0.00174
 24 Pd    0.02929   -0.00898    0.05971
 25 Pd    0.08669   -0.02882    0.05827
 26 Pd   -0.07387    0.06336   -0.02548
 27 Pd   -0.20002   -0.10411   -0.04594
 28 Pd   -0.02712    0.02344    0.00557
 29 Au    0.16307   -0.08477   -0.13532
 30 Pd   -0.01478    0.00657   -0.17553
 31 Pd   -0.07403   -0.00118    0.02191
 32 Pd   -0.00939    0.01124    0.17438
 33 Pd   -0.04182    0.00785   -0.05656
 34 Pd    0.16043   -0.00824    0.11140
 35 Au   -0.00608   -0.09819    0.19944
 36 Pd   -0.03577   -0.01618   -0.04082
 37 Pd   -0.17707    0.03114   -0.16851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328386    0.009685   10.171147    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110427    2.163711   10.111675    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556243    4.034339   10.875214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809148    1.834053   10.889498    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253759    3.654481   11.577081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454192    1.450695   11.664303    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975066    3.301228   12.522674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152654    1.075567   12.530782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705744    2.905355   13.351837    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901195    0.732876   13.342518    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389254    2.531274   14.165792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609570    0.376638   14.158709    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070505    2.164529   14.960158    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285634   -0.007594   14.980472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787722    1.824098   15.770252    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574160    4.023677   15.784897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489289    1.425615   16.598932    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286180    3.664975   16.599608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181452    1.078406   17.471722    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977514    3.283814   17.538066    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909721    0.703444   18.250566    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679086    2.920160   18.333962    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597489    0.349098   19.054709    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379688    2.545327   19.118165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881930    4.405971   10.092844    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667688    6.588251   10.087275    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368873    6.267750   10.867763    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044587    5.877899   11.664308    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753014    5.515429   12.524259    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.485199    5.134032   13.343252    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195476    4.794551   14.160701    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647866    6.613121   14.971134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868014    4.409930   14.970961    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378060    6.253981   15.801186    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098647    5.907937   16.649852    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768529    5.540318   17.511531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490070    5.169901   18.255346    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130298    4.773801   19.024914    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:44:23  -112.183101  -1.99
iter:   2 03:45:08  -132.898876  -1.44  -1.96
iter:   3 03:45:53  -111.908681  -2.02  -1.56
iter:   4 03:46:38  -109.403968  -2.53  -2.09
iter:   5 03:47:23  -109.191610  -3.18  -2.57
iter:   6 03:48:07  -109.200846c -3.79  -2.83
iter:   7 03:48:51  -109.166552c -4.27  -2.85
iter:   8 03:49:36  -109.160211c -4.30  -3.04
iter:   9 03:50:22  -109.155770c -4.55  -3.14
iter:  10 03:51:05  -109.153626c -5.04  -3.34
iter:  11 03:51:47  -109.153765c -5.44  -3.44
iter:  12 03:52:27  -109.153450c -5.14  -3.52
iter:  13 03:53:07  -109.154351c -5.35  -3.45
iter:  14 03:53:50  -109.153452c -6.04  -3.75
iter:  15 03:54:30  -109.153350c -5.78  -3.77
iter:  16 03:55:15  -109.153531c -6.14  -4.00
iter:  17 03:55:59  -109.153156c -6.35  -4.06c
iter:  18 03:56:42  -109.153172c -6.47  -4.15c
iter:  19 03:57:25  -109.152931c -6.72  -4.32c
iter:  20 03:58:09  -109.153065c -7.30  -4.40c
iter:  21 03:58:53  -109.153009c -7.20  -4.50c
iter:  22 03:59:36  -109.153055c -7.30  -4.55c
iter:  23 04:00:13  -109.153124c -7.64c -4.77c

Converged after 23 iterations.

Dipole moment: (3.365185, 0.991104, -0.177358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.637699
Potential:      +29.372263
External:        +0.000000
XC:             +55.849689
Entropy (-ST):   -2.094178
Local:           -2.690288
--------------------------
Free energy:   -110.200213
Extrapolated:  -109.153124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50616    1.40981
  0   283     -0.49193    1.34897
  0   284     -0.45587    1.18189
  0   285     -0.43811    1.09486

  1   282     -0.47726    1.28295
  1   283     -0.44480    1.12788
  1   284     -0.43780    1.09334
  1   285     -0.41548    0.98199


Fermi level: -0.41908

No gap

Forces in eV/Ang:
  0 Pd    0.09146    0.01045    0.07587
  1 Pd    0.12958   -0.07424    0.04263
  2 Pd   -0.03583    0.02977   -0.01154
  3 Pd    0.00592    0.03895   -0.01796
  4 Au   -0.06015   -0.02310   -0.20902
  5 Pd   -0.00881    0.04992   -0.09910
  6 Au   -0.04262    0.03846    0.06359
  7 Pd   -0.02996    0.08949    0.09912
  8 Pd   -0.00586    0.04668   -0.01378
  9 Pd    0.00044    0.01679    0.00030
 10 Pd    0.02422    0.06858   -0.10378
 11 Pd    0.00789    0.00545   -0.03385
 12 Pd    0.01626    0.05768    0.05338
 13 Pd   -0.02112   -0.02123    0.00935
 14 Pd   -0.02223    0.05359    0.04379
 15 Pd   -0.01679    0.00874    0.04597
 16 Pd    0.00245    0.07265   -0.01475
 17 Au    0.02403   -0.01859   -0.09149
 18 Pd    0.03889    0.06904    0.05307
 19 Au    0.00863   -0.00281    0.07623
 20 Pd    0.02424    0.02121   -0.03238
 21 Au    0.04818    0.01881    0.05873
 22 Pd    0.01844    0.02371   -0.02303
 23 Au   -0.01941   -0.00756   -0.02473
 24 Pd   -0.00216   -0.02224    0.03603
 25 Pd    0.08326   -0.02227    0.04263
 26 Pd   -0.05016   -0.00278   -0.05653
 27 Pd   -0.11679   -0.08604   -0.00820
 28 Pd   -0.01522   -0.02912    0.05502
 29 Au    0.02788   -0.05923   -0.02430
 30 Pd   -0.01848   -0.02483   -0.05257
 31 Pd    0.00390   -0.05880    0.02932
 32 Pd   -0.02572   -0.02992    0.11464
 33 Pd    0.01634   -0.06598   -0.09700
 34 Pd    0.06675   -0.06943    0.00499
 35 Au   -0.00187   -0.04798    0.12573
 36 Pd   -0.03828   -0.06476   -0.04642
 37 Pd   -0.11169    0.01226   -0.06602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350559    0.014162   10.209987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131288    2.147800   10.129693    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.544414    4.037540   10.873045    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816552    1.835708   10.887872    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240604    3.654658   11.529854    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440497    1.452000   11.643891    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962766    3.305657   12.521040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143253    1.079870   12.538448    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715567    2.899068   13.348056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903816    0.731882   13.335535    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400138    2.529255   14.150909    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616480    0.371473   14.148584    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068517    2.159656   14.955185    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290566   -0.014344   14.977360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782369    1.832228   15.768491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561091    4.020400   15.793755    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491197    1.424967   16.600454    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289730    3.657480   16.593801    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180966    1.083021   17.484578    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984493    3.281671   17.570449    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918205    0.697000   18.244502    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680326    2.922063   18.355462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603832    0.346280   19.046303    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.376494    2.538329   19.124678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886693    4.406884   10.102222    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675809    6.584630   10.095543    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360123    6.280212   10.861939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022006    5.871728   11.652703    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748243    5.520975   12.524311    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.499366    5.127565   13.331081    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197455    4.800737   14.144740    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638586    6.616288   14.970689    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866972    4.413291   14.983668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373706    6.259207   15.795871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116791    5.915367   16.664265    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768321    5.539749   17.541064    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487906    5.175708   18.250770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106717    4.778441   19.000516    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:01:01  -111.374208  -2.06
iter:   2 04:01:34  -127.379656  -1.59  -2.03
iter:   3 04:02:05  -111.108460  -2.13  -1.63
iter:   4 04:02:38  -109.318814  -2.66  -2.16
iter:   5 04:03:10  -109.207562  -3.31  -2.67
iter:   6 04:03:42  -109.207616c -3.95  -2.87
iter:   7 04:04:14  -109.190272c -4.48  -2.95
iter:   8 04:04:46  -109.184752c -4.27  -3.09
iter:   9 04:05:18  -109.182461c -4.79  -3.24
iter:  10 04:05:51  -109.180249c -5.23  -3.39
iter:  11 04:06:24  -109.181073c -5.23  -3.50
iter:  12 04:06:57  -109.180041c -5.36  -3.62
iter:  13 04:07:29  -109.181296c -5.58  -3.62
iter:  14 04:08:01  -109.180240c -6.17  -3.78
iter:  15 04:08:34  -109.180336c -5.97  -3.85
iter:  16 04:09:06  -109.180316c -6.09  -4.03c
iter:  17 04:09:38  -109.179843c -6.39  -4.07c
iter:  18 04:10:11  -109.180023c -6.82  -4.25c
iter:  19 04:10:43  -109.179824c -6.96  -4.32c
iter:  20 04:11:15  -109.179948c -7.37  -4.46c
iter:  21 04:11:48  -109.179856c -7.06  -4.49c
iter:  22 04:12:20  -109.179928c -7.40c -4.57c

Converged after 22 iterations.

Dipole moment: (3.900581, 1.337706, -0.218527) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.771282
Potential:      +29.385933
External:        +0.000000
XC:             +55.931255
Entropy (-ST):   -2.083486
Local:           -2.684092
--------------------------
Free energy:   -110.221671
Extrapolated:  -109.179928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51521    1.41383
  0   283     -0.49770    1.33875
  0   284     -0.46378    1.18107
  0   285     -0.44114    1.06979

  1   282     -0.48205    1.26773
  1   283     -0.45273    1.12712
  1   284     -0.44536    1.09073
  1   285     -0.42227    0.97553


Fermi level: -0.42716

No gap

Forces in eV/Ang:
  0 Pd    0.02009   -0.01616   -0.11079
  1 Pd    0.08732   -0.03039   -0.04286
  2 Pd    0.00490    0.02821   -0.02145
  3 Pd   -0.03965    0.06400   -0.02439
  4 Au   -0.02090   -0.06431   -0.14303
  5 Pd    0.08169    0.05729   -0.05262
  6 Au    0.04858    0.03615    0.13445
  7 Pd    0.01223    0.09630    0.12893
  8 Pd   -0.08068    0.11162    0.02824
  9 Pd   -0.01649    0.04618    0.07398
 10 Pd   -0.05767    0.10327   -0.03661
 11 Pd   -0.02108    0.08327    0.03023
 12 Pd    0.04418    0.10588    0.10757
 13 Pd   -0.08537    0.01752    0.04992
 14 Pd    0.00169    0.00762    0.04777
 15 Pd    0.07630    0.04051   -0.02413
 16 Pd   -0.00662    0.08182   -0.07994
 17 Au    0.01583    0.03765   -0.15772
 18 Pd    0.08872    0.05203    0.02085
 19 Au   -0.04513   -0.00258   -0.01452
 20 Pd   -0.02127    0.05971   -0.01723
 21 Au    0.06357    0.00087    0.01844
 22 Pd   -0.01557    0.04873    0.00368
 23 Au   -0.00608    0.02661   -0.04172
 24 Pd   -0.03743   -0.03889    0.00330
 25 Pd    0.08298   -0.02083    0.01464
 26 Pd   -0.02114   -0.07534   -0.08295
 27 Pd   -0.04426   -0.08250    0.03151
 28 Pd    0.00019   -0.08267    0.10159
 29 Au   -0.08812   -0.03986    0.06827
 30 Pd   -0.02486   -0.06383    0.06243
 31 Pd    0.07689   -0.11135    0.04485
 32 Pd   -0.04231   -0.06853    0.06958
 33 Pd    0.06331   -0.13670   -0.13532
 34 Pd   -0.00929   -0.12856   -0.08911
 35 Au    0.00125   -0.00823    0.05893
 36 Pd   -0.04862   -0.11836   -0.04946
 37 Pd   -0.04220   -0.01424    0.03979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358747    0.013894   10.210672    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145367    2.140413   10.130763    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541465    4.041091   10.870291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814887    1.842237   10.885155    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234931    3.648482   11.502565    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444370    1.457592   11.633134    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964270    3.310272   12.533342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141706    1.089826   12.552706    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710614    2.907742   13.349844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902996    0.736016   13.340731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397534    2.538133   14.143631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616521    0.378187   14.148784    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072155    2.168047   14.963828    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283795   -0.014502   14.981256    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781099    1.834936   15.772163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564827    4.023331   15.793499    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491113    1.432077   16.592955    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292223    3.659154   16.577047    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189322    1.088886   17.490217    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982062    3.280710   17.578549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918537    0.700659   18.241182    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686546    2.922499   18.363618    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604102    0.349973   19.044181    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375067    2.538826   19.122849    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884515    4.403542   10.105231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685813    6.581646   10.099276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355710    6.276735   10.852317    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011651    5.862512   11.652191    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746870    5.514790   12.533942    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494628    5.122184   13.334416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195828    4.796651   14.146529    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643312    6.606753   14.974670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862671    4.407811   14.993362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378552    6.247880   15.781629    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.120853    5.905629   16.659827    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.768409    5.539377   17.555081    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482800    5.166457   18.244828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.096094    4.778412   18.997361    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:13:09  -109.524782  -2.52
iter:   2 04:13:41  -112.774147  -2.47  -2.44
iter:   3 04:14:13  -109.239445  -2.88  -1.94
iter:   4 04:14:46  -109.240629  -3.66  -2.95
iter:   5 04:15:18  -109.220341c -4.43  -2.85
iter:   6 04:15:51  -109.215431c -4.77  -3.16
iter:   7 04:16:23  -109.212906c -4.54  -3.29
iter:   8 04:16:56  -109.212965c -5.01  -3.43
iter:   9 04:17:28  -109.212523c -5.51  -3.58
iter:  10 04:18:00  -109.213193c -5.43  -3.68
iter:  11 04:18:33  -109.212513c -5.91  -3.76
iter:  12 04:19:05  -109.212302c -6.13  -3.91
iter:  13 04:19:38  -109.212268c -6.20  -4.07c
iter:  14 04:20:09  -109.211712c -6.34  -4.19c
iter:  15 04:20:42  -109.211970c -6.86  -4.27c
iter:  16 04:21:14  -109.211913c -7.15  -4.41c
iter:  17 04:21:50  -109.211913c -7.20  -4.48c
iter:  18 04:22:34  -109.212013c -7.34  -4.49c
iter:  19 04:23:19  -109.212023c -7.65c -4.68c

Converged after 19 iterations.

Dipole moment: (2.926051, 1.259660, -0.207183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.089965
Potential:      +30.469192
External:        +0.000000
XC:             +56.116270
Entropy (-ST):   -2.077007
Local:           -2.669017
--------------------------
Free energy:   -110.250527
Extrapolated:  -109.212023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51923    1.41277
  0   283     -0.50124    1.33551
  0   284     -0.46707    1.17628
  0   285     -0.44378    1.06162

  1   282     -0.48572    1.26493
  1   283     -0.45518    1.11818
  1   284     -0.44857    1.08546
  1   285     -0.42754    0.98049


Fermi level: -0.43144

No gap

Forces in eV/Ang:
  0 Pd    0.02882   -0.01330   -0.04082
  1 Pd    0.04327   -0.01491   -0.00599
  2 Pd    0.00686    0.01586   -0.01580
  3 Pd   -0.00009    0.02635    0.02296
  4 Au    0.02484   -0.03838   -0.08830
  5 Pd    0.03587   -0.00275   -0.00475
  6 Au   -0.00417   -0.00037    0.03954
  7 Pd    0.02079   -0.00043    0.03616
  8 Pd   -0.05581    0.03958    0.01329
  9 Pd   -0.00529    0.00369    0.04980
 10 Pd   -0.04761    0.04684   -0.04406
 11 Pd   -0.03856    0.04919   -0.03675
 12 Pd    0.02417   -0.00353    0.09284
 13 Pd   -0.02664    0.03233    0.03937
 14 Pd    0.02618   -0.01954    0.05794
 15 Pd    0.01741    0.01204    0.00075
 16 Pd    0.00241    0.02123   -0.01920
 17 Au    0.00249    0.00995   -0.01365
 18 Pd    0.02241   -0.01096    0.00316
 19 Au   -0.00700    0.02258    0.00666
 20 Pd    0.01737    0.00029   -0.01015
 21 Au   -0.00498    0.00248   -0.01153
 22 Pd   -0.02045   -0.00926   -0.04407
 23 Au    0.02883    0.01667   -0.05580
 24 Pd   -0.03837   -0.00418    0.01452
 25 Pd    0.00228   -0.00070    0.03987
 26 Pd    0.01563   -0.03133   -0.01656
 27 Pd    0.00402   -0.00599    0.01477
 28 Pd   -0.02171    0.00287    0.04612
 29 Au   -0.01932    0.01830   -0.04870
 30 Pd   -0.02591   -0.02133   -0.02674
 31 Pd    0.00986   -0.04381    0.04498
 32 Pd   -0.00420   -0.01516    0.07585
 33 Pd    0.05663   -0.01346   -0.02624
 34 Pd   -0.02422   -0.02477   -0.05190
 35 Au   -0.01792    0.01033    0.02502
 36 Pd   -0.00691   -0.04584   -0.05628
 37 Pd   -0.02196   -0.01123    0.02389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369321    0.012618   10.211744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.159538    2.133216   10.133343    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539474    4.045037   10.866644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815637    1.848394   10.887481    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234623    3.640840   11.472725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448487    1.458916   11.625638    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962371    3.312328   12.542666    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142633    1.093164   12.563583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702484    2.915020   13.351875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902418    0.737687   13.348612    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391383    2.547070   14.132747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612123    0.386874   14.141881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076499    2.168993   14.979151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278576   -0.010859   14.987757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783730    1.833977   15.781171    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566485    4.025454   15.794590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491773    1.436816   16.587751    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293951    3.660062   16.568758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195177    1.089495   17.494643    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981364    3.283268   17.587886    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922607    0.700537   18.237654    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.687773    2.923145   18.368430    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602215    0.349126   19.035502    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378381    2.540187   19.115466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879035    4.402147   10.109946    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690448    6.580022   10.107721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355223    6.273337   10.845823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005418    5.858092   11.652001    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742390    5.514356   12.543678    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492386    5.122345   13.326467    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192021    4.793534   14.140768    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644673    6.598048   14.982299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860562    4.404543   15.009202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387705    6.243483   15.772581    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121460    5.900620   16.653234    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765787    5.541246   17.568209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479960    5.158194   18.233971    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.085601    4.777555   18.995696    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:24:28  -109.547247  -2.59
iter:   2 04:25:11  -114.346694  -2.32  -2.40
iter:   3 04:25:55  -109.406447  -2.81  -1.87
iter:   4 04:26:41  -109.239645  -3.54  -2.67
iter:   5 04:27:27  -109.232319c -4.26  -3.18
iter:   6 04:28:13  -109.231407c -4.77  -3.27
iter:   7 04:28:56  -109.229908c -4.82  -3.40
iter:   8 04:29:43  -109.229680c -5.32  -3.58
iter:   9 04:30:29  -109.230274c -5.62  -3.59
iter:  10 04:31:14  -109.229814c -5.56  -3.73
iter:  11 04:31:59  -109.229388c -5.97  -3.90
iter:  12 04:32:46  -109.229949c -6.10  -3.99
iter:  13 04:33:32  -109.229326c -6.30  -3.98
iter:  14 04:34:20  -109.229352c -6.54  -4.27c
iter:  15 04:35:03  -109.229119c -6.71  -4.34c
iter:  16 04:35:50  -109.229228c -7.15  -4.47c
iter:  17 04:36:37  -109.229153c -7.31  -4.52c
iter:  18 04:37:21  -109.229201c -7.50c -4.61c

Converged after 18 iterations.

Dipole moment: (2.494243, 1.082152, -0.183208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.113120
Potential:      +30.453740
External:        +0.000000
XC:             +56.135963
Entropy (-ST):   -2.071451
Local:           -2.670058
--------------------------
Free energy:   -110.264926
Extrapolated:  -109.229201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52261    1.41562
  0   283     -0.50394    1.33553
  0   284     -0.46796    1.16752
  0   285     -0.44446    1.05160

  1   282     -0.48812    1.26357
  1   283     -0.45761    1.11683
  1   284     -0.44993    1.07883
  1   285     -0.43086    0.98362


Fermi level: -0.43413

No gap

Forces in eV/Ang:
  0 Pd    0.01509   -0.00455   -0.01039
  1 Pd    0.01147   -0.00915   -0.00276
  2 Pd    0.00322   -0.00565   -0.00757
  3 Pd    0.02533   -0.00517    0.04821
  4 Au    0.03479   -0.01393   -0.04128
  5 Pd    0.00540   -0.01520    0.00697
  6 Au   -0.02437   -0.02065    0.01880
  7 Pd    0.01438   -0.01779   -0.00131
  8 Pd   -0.02886    0.02058    0.01362
  9 Pd   -0.00779    0.00127    0.03141
 10 Pd   -0.00732    0.01647   -0.01614
 11 Pd   -0.01595    0.01566   -0.02953
 12 Pd    0.00280   -0.02778    0.03511
 13 Pd   -0.01155    0.02001    0.00808
 14 Pd    0.02248   -0.01894    0.02967
 15 Pd    0.00384    0.00370   -0.02034
 16 Pd    0.01057    0.00694   -0.00661
 17 Au    0.00219   -0.01135    0.01391
 18 Pd   -0.00678   -0.02232    0.00250
 19 Au   -0.00619    0.01514    0.02068
 20 Pd    0.01026   -0.02223    0.00314
 21 Au   -0.01383    0.00039   -0.01565
 22 Pd   -0.00508   -0.01581   -0.03853
 23 Au    0.01299   -0.00959   -0.04617
 24 Pd   -0.01983    0.00594    0.02188
 25 Pd   -0.01646    0.00656    0.03972
 26 Pd    0.02454    0.00217   -0.00503
 27 Pd    0.02671    0.02801    0.00621
 28 Pd   -0.02791    0.01235    0.02727
 29 Au    0.00658    0.02644   -0.04858
 30 Pd   -0.01299    0.00115   -0.04018
 31 Pd    0.00191   -0.01362    0.02505
 32 Pd   -0.00746    0.00069    0.02289
 33 Pd    0.01724    0.01551   -0.02053
 34 Pd   -0.03098    0.01231   -0.01212
 35 Au   -0.01678    0.01593    0.01065
 36 Pd    0.00195    0.00061   -0.03945
 37 Pd    0.00974    0.00472    0.01553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378297    0.011603   10.212306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.170538    2.126771   10.134792    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.538068    4.046413   10.863430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819975    1.851255   10.895412    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238193    3.634532   11.447217    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451060    1.458358   11.620675    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957553    3.310968   12.551874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144468    1.094107   12.570885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694310    2.922718   13.355061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900846    0.739469   13.357325    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388082    2.554859   14.124060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608437    0.393701   14.134419    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079185    2.166691   14.991803    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273469   -0.006763   14.992001    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787690    1.831643   15.789801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568022    4.027354   15.791907    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493799    1.441320   16.583132    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295678    3.658548   16.563785    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198059    1.087765   17.498518    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979798    3.286224   17.597840    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926051    0.697491   18.235922    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.687576    2.923622   18.370463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601152    0.347097   19.025468    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381035    2.538826   19.105309    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873682    4.401851   10.116270    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692192    6.579648   10.118308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357571    6.272287   10.840153    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004125    5.858626   11.652314    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735783    5.514878   12.553790    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492192    5.125048   13.316251    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188336    4.791948   14.132035    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646242    6.590693   14.989866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857476    4.402338   15.021092    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394488    6.241917   15.762328    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118424    5.898849   16.648665    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762201    5.544320   17.579124    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477941    5.153528   18.222264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080061    4.778280   18.995802    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:38:30  -109.352014  -2.73
iter:   2 04:39:17  -111.436604  -2.76  -2.62
iter:   3 04:40:04  -109.258027  -3.16  -2.04
iter:   4 04:40:49  -109.240559  -4.03  -3.11
iter:   5 04:41:34  -109.240549c -4.78  -3.32
iter:   6 04:42:21  -109.239179c -4.94  -3.39
iter:   7 04:43:06  -109.238858c -5.04  -3.53
iter:   8 04:43:51  -109.239350c -5.51  -3.69
iter:   9 04:44:37  -109.238727c -5.80  -3.79
iter:  10 04:45:24  -109.239288c -5.71  -3.88
iter:  11 04:46:11  -109.238777c -6.11  -3.98
iter:  12 04:46:56  -109.238961c -6.33  -4.15c
iter:  13 04:47:42  -109.238696c -6.62  -4.20c
iter:  14 04:48:27  -109.238537c -6.66  -4.39c
iter:  15 04:49:12  -109.238708c -7.14  -4.50c
iter:  16 04:49:57  -109.238563c -7.27  -4.49c
iter:  17 04:50:42  -109.238641c -7.56c -4.59c

Converged after 17 iterations.

Dipole moment: (2.240336, 0.934378, -0.163578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.866872
Potential:      +30.241107
External:        +0.000000
XC:             +56.092712
Entropy (-ST):   -2.066315
Local:           -2.672431
--------------------------
Free energy:   -110.271799
Extrapolated:  -109.238641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52434    1.41919
  0   283     -0.50538    1.33804
  0   284     -0.46728    1.16000
  0   285     -0.44378    1.04387

  1   282     -0.48890    1.26317
  1   283     -0.45913    1.12007
  1   284     -0.44938    1.07175
  1   285     -0.43163    0.98316


Fermi level: -0.43500

No gap

Forces in eV/Ang:
  0 Pd   -0.00131    0.00142    0.00580
  1 Pd    0.00414   -0.00266    0.00012
  2 Pd    0.00751   -0.01121    0.00761
  3 Pd    0.00910   -0.01401    0.04770
  4 Au    0.01964    0.01181   -0.00076
  5 Pd    0.00518   -0.00540    0.02058
  6 Au   -0.02176   -0.01999   -0.01608
  7 Pd   -0.00519   -0.01748   -0.02085
  8 Pd    0.00813   -0.00033    0.01137
  9 Pd   -0.00250   -0.00880    0.01300
 10 Pd    0.01561   -0.00870   -0.00894
 11 Pd    0.00949    0.00544   -0.01748
 12 Pd   -0.00984   -0.03236   -0.00035
 13 Pd    0.00393    0.00453   -0.00859
 14 Pd    0.00213   -0.00061    0.00348
 15 Pd   -0.00615   -0.00109   -0.02230
 16 Pd    0.00218   -0.00696   -0.00864
 17 Au    0.00867    0.00076    0.01630
 18 Pd   -0.01230   -0.02388   -0.00233
 19 Au    0.00054   -0.00447    0.01973
 20 Pd   -0.00281   -0.01085    0.00818
 21 Au   -0.01548    0.00233   -0.01733
 22 Pd    0.00123   -0.00870   -0.02048
 23 Au   -0.00118   -0.01397   -0.01948
 24 Pd   -0.00171    0.00195    0.02988
 25 Pd   -0.01639    0.00306    0.03582
 26 Pd    0.02109    0.00769    0.00541
 27 Pd    0.02710    0.03037    0.00084
 28 Pd   -0.01417    0.00855    0.00501
 29 Au    0.01269    0.01274   -0.04222
 30 Pd   -0.00366    0.01352   -0.01963
 31 Pd   -0.01465    0.01021    0.00167
 32 Pd   -0.01390    0.01082   -0.00026
 33 Pd   -0.00504    0.01829   -0.00958
 34 Pd   -0.01684    0.01790    0.00586
 35 Au   -0.01948    0.00094   -0.00207
 36 Pd    0.01442    0.01454   -0.01802
 37 Pd    0.01595    0.00969    0.00543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380513    0.011358   10.212015    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.174670    2.124590   10.134752    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.538769    4.045676   10.863435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821664    1.850883   10.903039    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.241285    3.633879   11.439585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453233    1.458170   11.621591    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954098    3.308535   12.553297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144368    1.093134   12.571331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692589    2.925620   13.357493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900021    0.739181   13.361781    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388625    2.556732   14.120295    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608479    0.396894   14.130613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079063    2.163132   14.996040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271933   -0.005020   14.992505    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788900    1.831156   15.792919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568313    4.028070   15.788393    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494448    1.442389   16.580194    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297356    3.658710   16.563135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198111    1.084897   17.499332    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979113    3.286369   17.602488    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926354    0.696081   18.236326    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686200    2.924088   18.368868    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600852    0.346007   19.020494    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381519    2.537094   19.099948    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871768    4.401604   10.121597    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691396    6.579715   10.125546    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360571    6.272146   10.838708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006712    5.861646   11.652856    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732450    5.515278   12.557839    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492917    5.126859   13.308981    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186676    4.792581   14.128028    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645448    6.589082   14.992395    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854586    4.402493   15.024871    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396202    6.242467   15.757393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115556    5.899300   16.647345    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.758850    5.544949   17.582057    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478809    5.152916   18.216646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080219    4.779485   18.996910    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:51:52  -109.257954  -3.39
iter:   2 04:52:37  -109.258801  -3.98  -3.11
iter:   3 04:53:24  -109.276617c -4.30  -3.03
iter:   4 04:54:09  -109.242333c -4.77  -2.95
iter:   5 04:54:54  -109.241937c -5.44  -3.58
iter:   6 04:55:40  -109.241971c -5.67  -3.73
iter:   7 04:56:26  -109.242118c -5.77  -3.86
iter:   8 04:57:11  -109.242037c -6.05  -4.02c
iter:   9 04:57:54  -109.242742c -6.39  -4.12c
iter:  10 04:58:35  -109.241808c -6.43  -3.99
iter:  11 04:59:13  -109.241875c -6.78  -4.22c
iter:  12 04:59:57  -109.241842c -6.84  -4.36c
iter:  13 05:00:41  -109.241851c -7.15  -4.50c
iter:  14 05:01:26  -109.241891c -7.30  -4.64c
iter:  15 05:02:11  -109.241900c -7.51c -4.81c

Converged after 15 iterations.

Dipole moment: (2.250019, 0.867365, -0.156356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.359124
Potential:      +29.819320
External:        +0.000000
XC:             +56.009628
Entropy (-ST):   -2.064832
Local:           -2.679307
--------------------------
Free energy:   -110.274316
Extrapolated:  -109.241900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52419    1.42129
  0   283     -0.50506    1.33958
  0   284     -0.46618    1.15784
  0   285     -0.44279    1.04221

  1   282     -0.48826    1.26324
  1   283     -0.45885    1.12194
  1   284     -0.44845    1.07044
  1   285     -0.43066    0.98162


Fermi level: -0.43434

No gap

Forces in eV/Ang:
  0 Pd   -0.00053   -0.00066    0.00343
  1 Pd    0.00570   -0.00590   -0.00177
  2 Pd    0.00177   -0.01058    0.00427
  3 Pd    0.00594   -0.00985    0.03572
  4 Au    0.01270    0.01496    0.00873
  5 Pd    0.00245    0.00669    0.01151
  6 Au   -0.01238   -0.00898    0.00181
  7 Pd   -0.00283   -0.00603   -0.01170
  8 Pd    0.00456    0.00096    0.00857
  9 Pd    0.00101   -0.00286    0.01172
 10 Pd    0.01922    0.00243   -0.00197
 11 Pd    0.00806    0.00131   -0.00851
 12 Pd   -0.00903   -0.00989   -0.00653
 13 Pd    0.00178   -0.00255   -0.00635
 14 Pd   -0.00836    0.00664   -0.00314
 15 Pd   -0.00168    0.00484   -0.01595
 16 Pd    0.00044    0.00172   -0.01189
 17 Au    0.00749   -0.00040    0.00363
 18 Pd   -0.01063   -0.00813   -0.00017
 19 Au   -0.00628   -0.00950    0.01289
 20 Pd   -0.00671   -0.00923    0.00711
 21 Au   -0.00217    0.00425   -0.01022
 22 Pd   -0.00090    0.00140   -0.00982
 23 Au   -0.00624   -0.00549   -0.00573
 24 Pd    0.00917   -0.00027    0.02202
 25 Pd   -0.00556   -0.00348    0.02695
 26 Pd    0.01393    0.00935   -0.00110
 27 Pd    0.01260    0.01263    0.00234
 28 Pd   -0.00659   -0.00480    0.00990
 29 Au    0.01142    0.00224   -0.01289
 30 Pd   -0.00035    0.00791   -0.00999
 31 Pd   -0.00846    0.00166    0.00098
 32 Pd   -0.01713    0.00133   -0.00401
 33 Pd   -0.01401    0.00935   -0.01559
 34 Pd   -0.00536    0.00732    0.00603
 35 Au   -0.00614   -0.00854   -0.00134
 36 Pd    0.00344    0.00629   -0.01207
 37 Pd    0.00819    0.00460    0.00088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383143    0.011068   10.211669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.179577    2.122001   10.134704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539602    4.044801   10.863441    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823669    1.850442   10.912094    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.244957    3.633104   11.430523    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455813    1.457945   11.622679    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949996    3.305647   12.554987    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144250    1.091978   12.571861    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690545    2.929067   13.360381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899043    0.738838   13.367071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389270    2.558956   14.115824    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608529    0.400684   14.126095    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078919    2.158907   15.001070    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270109   -0.002951   14.993103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790336    1.830577   15.796621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568657    4.028920   15.784221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495218    1.443657   16.576707    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299348    3.658903   16.562364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198173    1.081492   17.500298    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978300    3.286541   17.608005    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926714    0.694407   18.236807    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684565    2.924642   18.366974    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600496    0.344714   19.014588    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382093    2.535038   19.093584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869497    4.401310   10.127921    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690451    6.579794   10.134139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364132    6.271978   10.836993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009783    5.865232   11.653499    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728494    5.515754   12.562648    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493777    5.129008   13.300350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184705    4.793331   14.123270    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644505    6.587170   14.995397    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851155    4.402676   15.029359    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398237    6.243120   15.751535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112151    5.899836   16.645779    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.754872    5.545695   17.585539    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479840    5.152190   18.209975    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080406    4.780916   18.998226    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:03:19  -109.275643  -3.24
iter:   2 05:04:03  -109.418371  -3.63  -3.00
iter:   3 05:04:49  -109.270341c -3.91  -2.55
iter:   4 05:05:33  -109.245049c -4.68  -3.01
iter:   5 05:06:05  -109.243953c -5.30  -3.48
iter:   6 05:06:37  -109.243798c -5.52  -3.65
iter:   7 05:07:10  -109.244017c -5.64  -3.77
iter:   8 05:07:42  -109.243888c -5.89  -3.93
iter:   9 05:08:14  -109.244593c -6.19  -4.03c
iter:  10 05:08:46  -109.243728c -6.37  -3.97
iter:  11 05:09:19  -109.243713c -6.63  -4.20c
iter:  12 05:09:51  -109.243714c -6.75  -4.32c
iter:  13 05:10:23  -109.243686c -6.99  -4.42c
iter:  14 05:10:56  -109.243744c -7.14  -4.56c
iter:  15 05:11:28  -109.243701c -7.41c -4.69c

Converged after 15 iterations.

Dipole moment: (2.258782, 0.789092, -0.147381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.772682
Potential:      +29.330232
External:        +0.000000
XC:             +55.908660
Entropy (-ST):   -2.063065
Local:           -2.678377
--------------------------
Free energy:   -110.275233
Extrapolated:  -109.243701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52376    1.42368
  0   283     -0.50446    1.34141
  0   284     -0.46461    1.15519
  0   285     -0.44146    1.04068

  1   282     -0.48731    1.26359
  1   283     -0.45823    1.12391
  1   284     -0.44711    1.06882
  1   285     -0.42917    0.97927


Fermi level: -0.43332

No gap

Forces in eV/Ang:
  0 Pd   -0.00399    0.00002   -0.00097
  1 Pd    0.00250   -0.00842   -0.00598
  2 Pd   -0.00347   -0.01116    0.00283
  3 Pd    0.00149   -0.00752    0.01950
  4 Au    0.00474    0.01990    0.01696
  5 Pd   -0.00100    0.02014   -0.00013
  6 Au   -0.00042    0.00307    0.02173
  7 Pd   -0.00044    0.00776   -0.00621
  8 Pd    0.00428   -0.00239    0.00433
  9 Pd    0.00625    0.00340    0.00646
 10 Pd    0.02416    0.01078    0.01112
 11 Pd    0.00688   -0.00596    0.00888
 12 Pd   -0.00791    0.01523   -0.02238
 13 Pd    0.00181   -0.01359   -0.00368
 14 Pd   -0.02164    0.01497   -0.01658
 15 Pd    0.00304    0.01021   -0.00700
 16 Pd   -0.00296    0.00760   -0.01269
 17 Au    0.00477   -0.00038   -0.01072
 18 Pd   -0.01034    0.00783    0.00066
 19 Au   -0.01515   -0.01687    0.00528
 20 Pd   -0.01201   -0.00770    0.00468
 21 Au    0.01456    0.00491   -0.00509
 22 Pd   -0.00326    0.01145    0.00460
 23 Au   -0.01134    0.00361    0.00753
 24 Pd    0.02230   -0.00311    0.00978
 25 Pd    0.00742   -0.01156    0.01308
 26 Pd    0.00478    0.01059   -0.00615
 27 Pd   -0.00418   -0.00842    0.00322
 28 Pd    0.00695   -0.02066    0.01057
 29 Au    0.00826   -0.00931    0.02345
 30 Pd    0.00686    0.00382    0.00588
 31 Pd   -0.00050   -0.00439   -0.00498
 32 Pd   -0.01857   -0.00825   -0.01587
 33 Pd   -0.02889    0.00182   -0.01509
 34 Pd    0.00787   -0.00114    0.00906
 35 Au    0.01025   -0.01767   -0.00178
 36 Pd   -0.00608    0.00225   -0.00243
 37 Pd    0.00166    0.00185   -0.00192

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.469    28.469   0.4% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    123.814   123.814   1.6% ||
Hamiltonian:                                21.915     0.107   0.0% |
 Atomic:                                     6.636     5.314   0.1% |
  XC Correction:                             1.322     1.322   0.0% |
 Calculate atomic Hamiltonians:              9.507     9.507   0.1% |
 Communicate:                                0.126     0.126   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.472     5.472   0.1% |
LCAO initialization:                        43.758     0.379   0.0% |
 LCAO eigensolver:                           3.936     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.214     0.214   0.0% |
  Potential matrix:                          3.655     3.655   0.0% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              38.551    38.551   0.5% |
 Set positions (LCAO WFS):                   0.892     0.193   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.426     0.426   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.488     0.488   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                                7576.731   784.267  10.0% |---|
 Davidson:                                5806.217  1138.130  14.5% |-----|
  Apply H:                                 617.778   604.390   7.7% |--|
   HMM T:                                   13.387    13.387   0.2% |
  Subspace diag:                           977.115     0.053   0.0% |
   calc_h_matrix:                          717.932   143.037   1.8% ||
    Apply H:                               574.895   561.574   7.2% |--|
     HMM T:                                 13.321    13.321   0.2% |
   diagonalize:                             20.562    20.562   0.3% |
   rotate_psi:                             238.568   238.568   3.0% ||
  calc. matrices:                         2099.830   896.031  11.4% |----|
   Apply H:                               1203.799  1176.814  15.0% |-----|
    HMM T:                                  26.985    26.985   0.3% |
  diagonalize:                             502.421   502.421   6.4% |--|
  rotate_psi:                              470.943   470.943   6.0% |-|
 Density:                                  591.727     0.009   0.0% |
  Atomic density matrices:                   2.239     2.239   0.0% |
  Mix:                                     231.384   231.384   3.0% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          357.951   357.941   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              369.468     1.972   0.0% |
  Atomic:                                   74.972    48.656   0.6% |
   XC Correction:                           26.316    26.316   0.3% |
  Calculate atomic Hamiltonians:           180.826   180.826   2.3% ||
  Communicate:                               2.132     2.132   0.0% |
  Poisson:                                   1.259     1.259   0.0% |
  XC 3D grid:                              108.307   108.307   1.4% ||
 Orthonormalize:                            25.052     0.005   0.0% |
  calc_s_matrix:                             3.516     3.516   0.0% |
  inverse-cholesky:                          0.419     0.419   0.0% |
  projections:                              14.551    14.551   0.2% |
  rotate_psi_s:                              6.563     6.563   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.845    40.845   0.5% |
-------------------------------------------------------------------
Total:                                              7836.111 100.0%

Memory usage: 918.75 MiB
Date: Mon Mar 27 05:11:39 2023
