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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 05:12:14 2023
Arch:   x86_64
Pid:    95671
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: -8766591.846592

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: 175.40 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Au                   
                   Pd     Au                   
             Pd     Pd             Au          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Pd     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 Pd     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 Pd     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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Pd    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)
  38 Au     8.971898    6.961005   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 05:13:39  -143.552240
iter:   2 05:14:10  -134.226632  -1.34  -1.21
iter:   3 05:14:40  -143.480095  -1.39  -1.27
iter:   4 05:15:11  -136.752929  -1.09  -1.24
iter:   5 05:15:42  -124.564603  -0.70  -1.33
iter:   6 05:16:13  -116.773645  -1.74  -1.71
iter:   7 05:16:43  -113.242050  -2.00  -1.79
iter:   8 05:17:14  -112.145526  -2.24  -1.83
iter:   9 05:17:45  -113.894505  -2.02  -1.94
iter:  10 05:18:16  -111.651837  -2.70  -1.93
iter:  11 05:18:46  -111.678309  -2.78  -2.09
iter:  12 05:19:17  -111.495788c -3.19  -2.18
iter:  13 05:19:48  -111.287705  -3.07  -2.22
iter:  14 05:20:18  -111.288474c -3.20  -2.38
iter:  15 05:20:49  -111.252346c -3.27  -2.45
iter:  16 05:21:19  -111.194435c -3.92  -2.56
iter:  17 05:21:50  -111.129968c -3.67  -2.64
iter:  18 05:22:20  -111.121959c -3.77  -2.92
iter:  19 05:22:50  -111.121476c -4.53  -3.10
iter:  20 05:23:21  -111.120084c -4.78  -3.08
iter:  21 05:23:52  -111.119753c -5.22  -3.19
iter:  22 05:24:22  -111.119644c -5.12  -3.29
iter:  23 05:24:53  -111.120317c -5.34  -3.57
iter:  24 05:25:23  -111.119524c -5.90  -3.70
iter:  25 05:25:54  -111.119605c -6.28  -3.76
iter:  26 05:26:24  -111.119341c -6.33  -3.92
iter:  27 05:26:54  -111.119273c -6.22  -4.05c
iter:  28 05:27:25  -111.119181c -6.64  -4.19c
iter:  29 05:27:55  -111.119358c -6.86  -4.20c
iter:  30 05:28:26  -111.119497c -7.16  -4.31c
iter:  31 05:28:56  -111.119364c -7.48c -4.33c

Converged after 31 iterations.

Dipole moment: (-0.475069, -0.503225, -0.020948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -175.973336
Potential:      +17.161098
External:        +0.000000
XC:             +51.327041
Entropy (-ST):   -2.065091
Local:           -2.601621
--------------------------
Free energy:   -112.151909
Extrapolated:  -111.119364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40130    1.49219
  0   288     -0.37222    1.37443
  0   289     -0.33861    1.22176
  0   290     -0.31326    1.09846

  1   287     -0.38249    1.41772
  1   288     -0.34979    1.27419
  1   289     -0.32874    1.17437
  1   290     -0.29996    1.03222


Fermi level: -0.29351

No gap

Forces in eV/Ang:
  0 Pd    0.30131    0.03580    0.45288
  1 Pd    0.04513   -0.00432    0.42307
  2 Pd    0.14233    0.23550   -0.07549
  3 Au   -0.09863   -0.03713   -0.51760
  4 Pd   -0.01355    0.05869   -0.38754
  5 Au    0.24276    0.01273   -0.78004
  6 Pd   -0.16012   -0.03528   -0.18081
  7 Pd   -0.04102    0.07312   -0.26133
  8 Pd    0.02805    0.19323    0.29362
  9 Pd   -0.06278   -0.01226    0.07089
 10 Pd   -0.08989    0.09584   -0.14203
 11 Au   -0.20744   -0.02252   -0.00097
 12 Au    0.23021   -0.33782   -0.08004
 13 Pd    0.18133   -0.06769    0.02403
 14 Pd   -0.14663    0.11368    0.09333
 15 Pd   -0.27948    0.21701   -0.08119
 16 Au   -0.10086   -0.03606    0.19679
 17 Au   -0.02125    0.16816    0.46334
 18 Pd    0.36575   -0.07369    0.38723
 19 Pd    0.27158    0.00123    0.41495
 20 Pd    0.08790   -0.02594   -0.03438
 21 Pd   -0.13599   -0.01827   -0.00917
 22 Pd   -0.21657    0.01393    0.00655
 23 Pd    0.00676    0.12500   -0.00739
 24 Pd   -0.10203    0.06387    0.07268
 25 Pd   -0.07790   -0.04697   -0.01959
 26 Pd   -0.12274   -0.29745   -0.09115
 27 Pd   -0.05979   -0.25187   -0.50370
 28 Au    0.01077    0.00242    0.00814
 29 Pd   -0.12257   -0.11774    0.00289
 30 Au    0.07435    0.10613   -0.21431
 31 Pd    0.08464   -0.08391    0.18878
 32 Pd    0.24543    0.04094    0.11717
 33 Pd   -0.37144    0.07630    0.16993
 34 Pd    0.21331   -0.07842    0.14690
 35 Pd    0.15207   -0.06574    0.15184
 36 Pd   -0.07928    0.00652   -0.02241
 37 Pd   -0.10197   -0.00058   -0.26793
 38 Au   -0.08441   -0.03746   -0.11821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309780    0.003580   10.114302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078994    2.197780   10.111321    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601633    4.053606   10.880690    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782705    1.828130   10.836479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278294    3.669556   11.668710    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509093    1.466748   11.629460    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955886    3.293790   12.508608    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172963    1.106418   12.500557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692788    2.950272   13.375277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888873    0.731511   13.353004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373244    2.574164   14.150937    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.566656    0.364116   14.165043    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097503    2.164430   14.976361    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297782   -0.006769   14.986769    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777905    1.843212   15.812923    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559452    4.051756   15.795471    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474730    1.461869   16.642494    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.277523    3.680503   16.669150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213641    1.091737   17.480764    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999056    3.297441   17.483536    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903941    0.730143   18.257828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676384    2.929123   18.260349    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565743    0.367762   19.081147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382909    2.577081   19.079753    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859111    4.402811   10.076282    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656356    6.589938   10.067055    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369959    6.198523   10.879124    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068502    5.836711   11.657094    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.767808    5.495772   12.527504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472560    5.117388   13.346204    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.184501    4.773405   14.143709    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672610    6.586245   15.003243    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893857    4.400518   14.996083    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.345089    6.235897   15.820583    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095813    5.854056   16.637506    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781938    5.488956   17.457225    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476888    5.129813   18.259025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166868    4.762734   19.053699    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963457    6.957258   19.068671    ( 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 05:29:45  -118.434809  -1.38
iter:   2 05:30:20  -137.846979  -1.35  -1.80
iter:   3 05:31:05  -114.096567  -1.75  -1.52
iter:   4 05:31:57  -111.775506  -2.38  -2.05
iter:   5 05:32:44  -111.626848  -2.96  -2.38
iter:   6 05:33:32  -111.628261c -3.15  -2.41
iter:   7 05:34:21  -111.404710c -3.51  -2.45
iter:   8 05:35:09  -111.391064c -3.82  -2.74
iter:   9 05:35:56  -111.378829c -3.97  -2.84
iter:  10 05:36:43  -111.377905c -4.56  -2.98
iter:  11 05:37:31  -111.374384c -4.83  -3.03
iter:  12 05:38:19  -111.375555c -4.53  -3.12
iter:  13 05:39:08  -111.372131c -4.63  -3.12
iter:  14 05:39:56  -111.371742c -5.10  -3.38
iter:  15 05:40:43  -111.371465c -5.14  -3.47
iter:  16 05:41:31  -111.371191c -5.20  -3.62
iter:  17 05:42:19  -111.371449c -5.76  -3.68
iter:  18 05:43:07  -111.370836c -5.65  -3.66
iter:  19 05:43:55  -111.370182c -5.92  -3.90
iter:  20 05:44:43  -111.370364c -6.58  -3.95
iter:  21 05:45:31  -111.370256c -6.61  -4.17c
iter:  22 05:46:19  -111.370315c -6.69  -4.27c
iter:  23 05:47:06  -111.370409c -6.79  -4.39c
iter:  24 05:47:53  -111.370417c -7.30  -4.56c
iter:  25 05:48:42  -111.370483c -7.37  -4.55c
iter:  26 05:49:31  -111.370340c -7.27  -4.64c
iter:  27 05:50:19  -111.370464c -7.49c -4.29c

Converged after 27 iterations.

Dipole moment: (-0.989423, -0.733158, 0.014042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -184.046342
Potential:      +24.162016
External:        +0.000000
XC:             +52.152188
Entropy (-ST):   -2.062776
Local:           -2.606938
--------------------------
Free energy:   -112.401852
Extrapolated:  -111.370464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40442    1.47429
  0   288     -0.37952    1.37232
  0   289     -0.34512    1.21565
  0   290     -0.32233    1.10478

  1   287     -0.38613    1.40041
  1   288     -0.35374    1.25637
  1   289     -0.33447    1.16433
  1   290     -0.30296    1.00831


Fermi level: -0.30130

No gap

Forces in eV/Ang:
  0 Pd    0.24960   -0.03282    0.08352
  1 Pd    0.00965    0.02553    0.12752
  2 Pd   -0.02044    0.02013   -0.04384
  3 Au    0.14374   -0.02817   -0.14706
  4 Pd   -0.05636    0.04650   -0.23898
  5 Au   -0.18397    0.03544   -0.33201
  6 Pd    0.03662   -0.01583    0.03012
  7 Pd   -0.07628    0.01833    0.08521
  8 Pd   -0.00445   -0.10237   -0.11737
  9 Pd    0.06241    0.01010   -0.12475
 10 Pd    0.03326   -0.00893    0.00542
 11 Au    0.03857    0.06249   -0.15907
 12 Au   -0.12701    0.11077    0.10414
 13 Pd   -0.02552    0.03200   -0.00164
 14 Pd   -0.00773    0.04395    0.06885
 15 Pd    0.03094   -0.02327    0.06686
 16 Au    0.07776   -0.00838   -0.02258
 17 Au    0.09164   -0.09489   -0.20883
 18 Pd    0.17215    0.07694    0.16533
 19 Pd    0.07140    0.00384    0.21982
 20 Pd    0.03467    0.01369    0.09607
 21 Pd   -0.02543    0.00311    0.05706
 22 Pd   -0.09742    0.01773    0.04903
 23 Pd   -0.04672    0.00515    0.08157
 24 Pd   -0.00615   -0.02089    0.00254
 25 Pd    0.05219   -0.04108    0.00048
 26 Pd   -0.04064    0.01095   -0.06521
 27 Pd   -0.14908   -0.04828   -0.20885
 28 Au   -0.07713    0.01834    0.00075
 29 Pd    0.01439   -0.02452    0.00552
 30 Au    0.02561   -0.05283    0.07046
 31 Pd    0.00295   -0.02004    0.08013
 32 Pd   -0.09121   -0.01629    0.05807
 33 Pd   -0.02114   -0.02588    0.00139
 34 Pd    0.09009   -0.03769   -0.07487
 35 Pd    0.08460   -0.02308    0.19863
 36 Pd   -0.13694    0.01099    0.07367
 37 Pd   -0.02711    0.06601   -0.00322
 38 Au   -0.10313   -0.00760   -0.00363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347072    0.000634   10.135918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081305    2.200682   10.137358    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602914    4.062096   10.873554    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797116    1.823841   10.805680    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271287    3.676570   11.630434    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493673    1.471262   11.570013    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956053    3.291004   12.507472    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162892    1.110480   12.503835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692991    2.943201   13.369040    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894612    0.732386   13.340114    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374838    2.575597   14.147890    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.565825    0.370911   14.146236    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088482    2.168740   14.986580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299475   -0.004748   14.987199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773186    1.851352   15.823475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555852    4.054641   15.801258    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481293    1.459943   16.644937    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.287792    3.673664   16.656519    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243460    1.098909   17.510337    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014535    3.297926   17.520261    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910317    0.731087   18.268279    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669852    2.929016   18.266848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548618    0.370217   19.087106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377568    2.580934   19.089193    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855737    4.402002   10.078469    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660497    6.583869   10.066604    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361975    6.192095   10.869058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049348    5.824473   11.619361    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758980    5.498001   12.527804    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471078    5.111437   13.346931    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189454    4.769922   14.146466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675156    6.581701   15.017605    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889458    4.399658   15.005980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.332952    6.234823   15.825158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111987    5.847571   16.632479    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795874    5.484525   17.484619    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458661    5.131280   18.267142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161020    4.770513   19.046364    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.949089    6.955389   19.065175    ( 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 05:51:32  -113.953555  -1.83
iter:   2 05:52:21  -115.250002  -1.89  -1.99
iter:   3 05:53:09  -114.714111  -2.21  -2.01
iter:   4 05:53:58  -111.677090  -2.87  -1.99
iter:   5 05:54:47  -111.503990  -3.57  -2.58
iter:   6 05:55:37  -111.488417c -3.91  -2.78
iter:   7 05:56:25  -111.475490c -4.38  -2.85
iter:   8 05:57:13  -111.464101c -4.05  -2.98
iter:   9 05:58:04  -111.462402c -4.68  -3.13
iter:  10 05:58:53  -111.461093c -5.14  -3.24
iter:  11 05:59:41  -111.460289c -4.84  -3.32
iter:  12 06:00:31  -111.464564c -5.21  -3.51
iter:  13 06:01:23  -111.460065c -5.38  -3.34
iter:  14 06:02:14  -111.459725c -5.62  -3.72
iter:  15 06:03:04  -111.459697c -5.71  -3.90
iter:  16 06:03:56  -111.459467c -6.30  -4.04c
iter:  17 06:04:49  -111.459470c -6.41  -4.11c
iter:  18 06:05:40  -111.459362c -6.66  -4.28c
iter:  19 06:06:31  -111.459589c -6.87  -4.29c
iter:  20 06:07:23  -111.459443c -7.05  -4.25c
iter:  21 06:08:15  -111.459472c -7.26  -4.53c
iter:  22 06:09:06  -111.459528c -7.21  -4.61c
iter:  23 06:09:58  -111.459529c -7.68c -4.79c

Converged after 23 iterations.

Dipole moment: (-1.289943, -0.754349, 0.021837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -188.458922
Potential:      +27.751398
External:        +0.000000
XC:             +52.887178
Entropy (-ST):   -2.052564
Local:           -2.612901
--------------------------
Free energy:   -112.485811
Extrapolated:  -111.459529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41262    1.47151
  0   288     -0.38518    1.35819
  0   289     -0.35163    1.20419
  0   290     -0.33165    1.10675

  1   287     -0.39436    1.39754
  1   288     -0.36163    1.25158
  1   289     -0.33697    1.13297
  1   290     -0.30907    0.99430


Fermi level: -0.31021

No gap

Forces in eV/Ang:
  0 Pd    0.15704   -0.01997   -0.06336
  1 Pd    0.04860    0.00632    0.01406
  2 Pd   -0.07906   -0.00538   -0.02988
  3 Au    0.02938   -0.00333   -0.08730
  4 Pd   -0.05843   -0.00987   -0.06529
  5 Au   -0.04406    0.00174   -0.13342
  6 Pd    0.04935   -0.00972    0.08364
  7 Pd   -0.09955    0.02613    0.16389
  8 Pd   -0.01359   -0.03862   -0.11591
  9 Pd   -0.02703    0.02930   -0.03953
 10 Pd   -0.02487   -0.03374   -0.10111
 11 Au    0.09336   -0.01066   -0.07383
 12 Au    0.01457    0.00413    0.06490
 13 Pd   -0.05128    0.01735   -0.00691
 14 Pd    0.01832   -0.02539   -0.00966
 15 Pd    0.05200   -0.09215    0.03779
 16 Au    0.05603   -0.04161   -0.01207
 17 Au    0.00389   -0.03461   -0.02496
 18 Pd    0.03283    0.06080    0.09071
 19 Pd   -0.01603    0.04118    0.12887
 20 Pd    0.02365    0.01040    0.11536
 21 Pd    0.06682   -0.02060    0.07879
 22 Pd   -0.01053   -0.00027    0.00661
 23 Pd   -0.03421    0.01378    0.00030
 24 Pd    0.03770   -0.06969   -0.01028
 25 Pd    0.09738    0.00567    0.02218
 26 Pd   -0.02355    0.06640   -0.06712
 27 Pd   -0.12818    0.01142   -0.02670
 28 Au   -0.05487    0.01725    0.03879
 29 Pd    0.02651    0.01600   -0.00707
 30 Au   -0.03192    0.05360   -0.08381
 31 Pd   -0.04985    0.03701   -0.01221
 32 Pd   -0.02985   -0.02894    0.02885
 33 Pd    0.11257   -0.01059   -0.04187
 34 Pd    0.03062    0.02593   -0.03643
 35 Pd   -0.01264    0.01774    0.13628
 36 Pd    0.01565   -0.04658    0.04572
 37 Pd   -0.07147    0.03757   -0.01913
 38 Au   -0.09948    0.00359    0.01768

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392290   -0.003225   10.142526    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090454    2.202891   10.157385    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593448    4.068525   10.864667    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806644    1.820862   10.770905    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258987    3.679062   11.597581    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483550    1.473741   11.511473    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961353    3.287748   12.517141    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142510    1.117379   12.526613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691409    2.936933   13.352766    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892125    0.737092   13.329307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370425    2.572468   14.128943    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576733    0.371994   14.126464    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090036    2.166366   14.999945    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295024   -0.002171   14.986684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771732    1.852774   15.828094    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558121    4.044981   15.808462    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491353    1.452171   16.647060    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292685    3.667748   16.653803    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.267223    1.110372   17.543178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022994    3.304476   17.562567    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918089    0.732725   18.290153    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675178    2.925542   18.281711    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536153    0.371481   19.090888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370026    2.586604   19.093366    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858511    4.391888   10.078937    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676145    6.581328   10.069515    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352986    6.195041   10.852917    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020226    5.817048   11.590970    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.746765    5.501681   12.534006    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472685    5.109499   13.346214    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187870    4.778130   14.131717    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669892    6.584110   15.024937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886497    4.395433   15.016559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.339333    6.233833   15.823276    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127058    5.847490   16.626787    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802412    5.484296   17.520026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451724    5.124891   18.277466    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145945    4.779755   19.036221    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926154    6.954552   19.064587    ( 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 06:11:14  -113.901602  -1.83
iter:   2 06:12:05  -113.023399  -1.96  -2.00
iter:   3 06:12:56  -112.836763  -2.64  -2.22
iter:   4 06:13:47  -111.666211  -3.15  -2.13
iter:   5 06:14:39  -111.552979  -3.91  -2.57
iter:   6 06:15:30  -111.531161c -3.78  -2.82
iter:   7 06:16:22  -111.526284c -4.28  -2.94
iter:   8 06:17:12  -111.517154c -4.29  -3.04
iter:   9 06:18:01  -111.516772c -4.78  -3.21
iter:  10 06:18:54  -111.524143c -4.88  -3.27
iter:  11 06:19:46  -111.514747c -4.76  -3.10
iter:  12 06:20:37  -111.514427c -5.28  -3.57
iter:  13 06:21:27  -111.514376c -5.66  -3.70
iter:  14 06:22:19  -111.513812c -5.77  -3.83
iter:  15 06:23:10  -111.513960c -5.81  -3.94
iter:  16 06:24:00  -111.513986c -6.33  -4.10c
iter:  17 06:24:50  -111.513756c -6.59  -4.10c
iter:  18 06:25:42  -111.513810c -6.69  -4.06c
iter:  19 06:26:33  -111.513809c -6.71  -4.31c
iter:  20 06:27:23  -111.513835c -7.01  -4.44c
iter:  21 06:28:14  -111.513887c -7.39  -4.51c
iter:  22 06:29:06  -111.513863c -7.34  -4.58c
iter:  23 06:29:57  -111.513938c -7.51c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.186376, -0.506621, -0.003124) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.165796
Potential:      +31.605917
External:        +0.000000
XC:             +53.679904
Entropy (-ST):   -2.037058
Local:           -2.615434
--------------------------
Free energy:   -112.532467
Extrapolated:  -111.513938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42529    1.47453
  0   288     -0.39472    1.34792
  0   289     -0.36046    1.18944
  0   290     -0.34424    1.11022

  1   287     -0.40578    1.39555
  1   288     -0.37311    1.24962
  1   289     -0.34163    1.09729
  1   290     -0.32033    0.99109


Fermi level: -0.32211

No gap

Forces in eV/Ang:
  0 Pd    0.05172   -0.00830   -0.07055
  1 Pd    0.03311   -0.01884   -0.01739
  2 Pd   -0.06616   -0.01324   -0.00593
  3 Au   -0.03329   -0.00200   -0.02858
  4 Pd   -0.03438   -0.04447    0.03065
  5 Au    0.06948   -0.04786   -0.02518
  6 Pd   -0.00212    0.00953    0.05222
  7 Pd   -0.04449   -0.00474    0.03413
  8 Pd   -0.00081    0.00115   -0.05590
  9 Pd   -0.01216    0.00051    0.01767
 10 Pd   -0.02061    0.02435   -0.03843
 11 Au   -0.00491    0.03461   -0.03586
 12 Au   -0.00445    0.05534    0.06193
 13 Pd   -0.02059    0.00588    0.03558
 14 Pd    0.06307   -0.06717   -0.00815
 15 Pd    0.02274   -0.03923   -0.00534
 16 Au    0.01995   -0.01068   -0.02987
 17 Au    0.00094   -0.00205   -0.06116
 18 Pd   -0.05091    0.02600    0.01022
 19 Pd   -0.02775    0.03734    0.01416
 20 Pd    0.01540   -0.02266    0.04022
 21 Pd    0.06478   -0.02587    0.03278
 22 Pd    0.03699   -0.00880   -0.01288
 23 Pd   -0.01117   -0.00720   -0.00566
 24 Pd    0.02633   -0.01498    0.01028
 25 Pd    0.04233    0.03898    0.05112
 26 Pd   -0.00923    0.06432   -0.04096
 27 Pd    0.01751    0.02597   -0.00334
 28 Au   -0.02775    0.01544    0.00224
 29 Pd   -0.03261    0.05814   -0.01870
 30 Au   -0.02471   -0.05631   -0.03140
 31 Pd   -0.00462   -0.01930    0.03278
 32 Pd    0.01891   -0.01834    0.03411
 33 Pd    0.06463   -0.01115   -0.03112
 34 Pd   -0.01204    0.00535   -0.02388
 35 Pd   -0.03190    0.02578    0.02041
 36 Pd    0.06590   -0.01831   -0.00844
 37 Pd   -0.06271    0.01324    0.02293
 38 Au   -0.06786    0.01847    0.05125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.411519   -0.005182   10.138201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096595    2.201244   10.162520    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583939    4.069468   10.861394    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805492    1.819548   10.756634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251708    3.674844   11.590571    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489314    1.468746   11.489750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961722    3.287966   12.524885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132105    1.118647   12.534804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691099    2.935655   13.342865    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890578    0.738089   13.328371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366998    2.575270   14.120020    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577591    0.377110   14.116469    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089411    2.172432   15.010941    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292230   -0.000919   14.991099    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778475    1.845780   15.829206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560358    4.039107   15.809527    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496116    1.449125   16.644449    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294683    3.666103   16.645532    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.269139    1.116271   17.554389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023293    3.310376   17.576803    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922281    0.730253   18.300169    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683239    2.921634   18.289167    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536218    0.370901   19.090602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366722    2.587438   19.094361    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861721    4.388216   10.080684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684537    6.584978   10.076307    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349091    6.202239   10.843623    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014939    5.817090   11.580361    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.740199    5.504507   12.535486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468509    5.115484   13.343840    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185175    4.772575   14.124856    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668789    6.581520   15.032229    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888423    4.392382   15.024010    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.346470    6.232336   15.819914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130469    5.847313   16.622608    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801408    5.486858   17.532216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456611    5.121593   18.279095    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134547    4.783887   19.035830    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.911850    6.956414   19.070213    ( 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 06:31:14  -111.892097  -2.59
iter:   2 06:32:05  -112.564204  -2.65  -2.42
iter:   3 06:32:57  -112.308981  -2.92  -2.26
iter:   4 06:33:47  -111.546134  -3.57  -2.26
iter:   5 06:34:38  -111.535503  -4.45  -3.09
iter:   6 06:35:32  -111.532963c -4.80  -3.25
iter:   7 06:36:36  -111.530611c -4.82  -3.34
iter:   8 06:37:28  -111.530350c -5.19  -3.53
iter:   9 06:38:19  -111.529913c -5.60  -3.64
iter:  10 06:39:12  -111.531492c -5.54  -3.73
iter:  11 06:40:07  -111.529892c -5.64  -3.43
iter:  12 06:40:58  -111.529601c -6.25  -3.94
iter:  13 06:41:50  -111.529634c -6.29  -4.04c
iter:  14 06:42:44  -111.529512c -6.50  -4.23c
iter:  15 06:43:38  -111.529509c -6.70  -4.38c
iter:  16 06:44:31  -111.529522c -6.92  -4.44c
iter:  17 06:45:21  -111.529395c -7.33  -4.46c
iter:  18 06:46:13  -111.529430c -7.54c -4.49c

Converged after 18 iterations.

Dipole moment: (-1.018473, -0.490625, -0.004356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.660836
Potential:      +32.817957
External:        +0.000000
XC:             +53.938636
Entropy (-ST):   -2.031800
Local:           -2.609287
--------------------------
Free energy:   -112.545330
Extrapolated:  -111.529430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43075    1.47825
  0   288     -0.39868    1.34552
  0   289     -0.36397    1.18465
  0   290     -0.34906    1.11177

  1   287     -0.40996    1.39418
  1   288     -0.37703    1.24691
  1   289     -0.34459    1.08965
  1   290     -0.32266    0.98028


Fermi level: -0.32661

No gap

Forces in eV/Ang:
  0 Pd    0.02600   -0.01427   -0.06497
  1 Pd   -0.00156   -0.00561   -0.01267
  2 Pd   -0.01484   -0.01260    0.00866
  3 Au    0.01091    0.00377    0.00948
  4 Pd   -0.01544    0.00251    0.02701
  5 Au    0.02373   -0.02738   -0.01125
  6 Pd   -0.01335   -0.00223    0.01372
  7 Pd    0.01085   -0.00451    0.00826
  8 Pd   -0.00231    0.01622   -0.04004
  9 Pd   -0.03630    0.01851    0.04322
 10 Pd   -0.02851    0.01698   -0.02161
 11 Au    0.01220   -0.01542   -0.02533
 12 Au    0.03336   -0.02480    0.03004
 13 Pd   -0.00447   -0.00713    0.01478
 14 Pd    0.01533   -0.03427    0.00918
 15 Pd    0.00205   -0.00872   -0.00139
 16 Au    0.01033    0.00701   -0.02007
 17 Au   -0.01624    0.01359    0.00501
 18 Pd   -0.03899    0.00461    0.00803
 19 Pd    0.00412    0.00530   -0.00154
 20 Pd    0.00225   -0.01110   -0.00149
 21 Pd    0.01768   -0.00873   -0.00534
 22 Pd    0.02282   -0.00406   -0.01978
 23 Pd    0.00585    0.00102   -0.01489
 24 Pd    0.00688    0.01386    0.00699
 25 Pd    0.00009    0.01943    0.04200
 26 Pd    0.01711    0.00684   -0.01105
 27 Pd    0.02026    0.00032    0.01284
 28 Au   -0.02112    0.01393    0.01844
 29 Pd   -0.02388    0.04623   -0.03025
 30 Au   -0.01468    0.01827   -0.04740
 31 Pd   -0.00625    0.00487    0.03152
 32 Pd    0.02772   -0.01526    0.01776
 33 Pd    0.02931   -0.01162   -0.02393
 34 Pd   -0.01844   -0.00374    0.00955
 35 Pd   -0.01200    0.01093    0.00676
 36 Pd    0.03313   -0.00730   -0.03220
 37 Pd   -0.04001   -0.01007    0.01280
 38 Au   -0.03597    0.00787    0.03556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.425457   -0.008317   10.128367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098810    2.200119   10.164318    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578161    4.068420   10.860891    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808140    1.819297   10.750643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246126    3.674257   11.588965    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493080    1.463362   11.475750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960220    3.287481   12.529948    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128933    1.118781   12.539925    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690600    2.936650   13.332324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885198    0.741330   13.333073    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361776    2.578669   14.113319    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.580102    0.377225   14.107395    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093096    2.171668   15.020369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290400   -0.001228   14.994807    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782886    1.838814   15.831737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561578    4.035523   15.810397    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500145    1.448838   16.640554    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293930    3.666643   16.641695    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.266392    1.119894   17.561923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025017    3.313380   17.584695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924610    0.727898   18.304740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688427    2.918935   18.291798    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538298    0.370302   19.088130    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365851    2.588121   19.093357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863778    4.388626   10.082407    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688215    6.588646   10.084898    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349606    6.205713   10.837772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014083    5.816386   11.575698    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733857    5.507784   12.538841    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.463620    5.124021   13.338607    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.182337    4.773047   14.115725    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667472    6.581128   15.040428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892431    4.388870   15.030050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352936    6.229900   15.815319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130228    5.846295   16.621844    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800312    5.489094   17.540102    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461724    5.119353   18.275803    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124074    4.784643   19.037164    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.900107    6.958110   19.077277    ( 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 06:47:34  -111.655331  -2.88
iter:   2 06:48:25  -112.065458  -3.11  -2.69
iter:   3 06:49:15  -111.791271  -3.33  -2.36
iter:   4 06:50:07  -111.538870  -4.00  -2.51
iter:   5 06:51:00  -111.538732c -4.81  -3.41
iter:   6 06:51:54  -111.537739c -4.99  -3.44
iter:   7 06:52:45  -111.536716c -5.20  -3.58
iter:   8 06:53:37  -111.536961c -5.76  -3.76
iter:   9 06:54:30  -111.537005c -5.75  -3.83
iter:  10 06:55:22  -111.536506c -5.98  -3.68
iter:  11 06:56:13  -111.536513c -6.21  -4.01c
iter:  12 06:57:06  -111.536442c -6.59  -4.19c
iter:  13 06:58:00  -111.536463c -6.57  -4.27c
iter:  14 06:58:53  -111.536363c -6.91  -4.42c
iter:  15 06:59:46  -111.536458c -7.17  -4.47c
iter:  16 07:00:36  -111.536408c -7.47c -4.41c

Converged after 16 iterations.

Dipole moment: (-0.701813, -0.388378, -0.016901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.409593
Potential:      +33.427089
External:        +0.000000
XC:             +54.068894
Entropy (-ST):   -2.028521
Local:           -2.608538
--------------------------
Free energy:   -112.550668
Extrapolated:  -111.536408

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43442    1.48177
  0   288     -0.40100    1.34366
  0   289     -0.36625    1.18240
  0   290     -0.35260    1.11569

  1   287     -0.41247    1.39318
  1   288     -0.37979    1.24697
  1   289     -0.34749    1.09043
  1   290     -0.32323    0.96937


Fermi level: -0.32936

No gap

Forces in eV/Ang:
  0 Pd   -0.01226   -0.00516   -0.02457
  1 Pd   -0.00311    0.00854    0.00234
  2 Pd    0.02000    0.00227    0.00184
  3 Au   -0.00092    0.00246    0.01632
  4 Pd    0.00299    0.00720    0.01248
  5 Au    0.02706   -0.01688   -0.01171
  6 Pd   -0.00918   -0.00728   -0.02075
  7 Pd    0.00606    0.00455   -0.02505
  8 Pd   -0.00401    0.00677    0.01066
  9 Pd    0.00311    0.01082    0.02548
 10 Pd    0.00042    0.01283    0.00071
 11 Au   -0.00285    0.00827   -0.01256
 12 Au   -0.00777   -0.00739    0.00758
 13 Pd    0.00906   -0.00167    0.00525
 14 Pd    0.01049   -0.00266   -0.00237
 15 Pd   -0.00939    0.01551   -0.01774
 16 Au   -0.00468    0.00437   -0.01064
 17 Au    0.00771    0.00653    0.00527
 18 Pd   -0.01673   -0.01265    0.00980
 19 Pd    0.00147   -0.01314   -0.01020
 20 Pd   -0.00465   -0.00078   -0.01674
 21 Pd   -0.00908    0.00293   -0.01961
 22 Pd    0.00362    0.00236   -0.02183
 23 Pd    0.00758    0.00011   -0.00623
 24 Pd   -0.00216    0.00324    0.00535
 25 Pd   -0.00642    0.00849    0.02234
 26 Pd    0.00749   -0.01807   -0.00042
 27 Pd    0.02907    0.00115   -0.00809
 28 Au   -0.00728   -0.00429    0.02549
 29 Pd   -0.01837    0.01413   -0.00779
 30 Au    0.00530   -0.00114    0.00046
 31 Pd   -0.00306   -0.00737    0.02043
 32 Pd    0.00207   -0.00564   -0.00321
 33 Pd   -0.00537    0.00113   -0.01345
 34 Pd   -0.00866   -0.00885    0.02462
 35 Pd   -0.00220    0.00325    0.00188
 36 Pd   -0.00890    0.00795   -0.02844
 37 Pd    0.00114   -0.01629    0.00916
 38 Au   -0.00626   -0.00458    0.02226

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.141    20.140   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.520    97.520   1.5% ||
Hamiltonian:                                13.140     0.082   0.0% |
 Atomic:                                     1.661     0.782   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              7.199     7.199   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.137     4.137   0.1% |
LCAO initialization:                        46.174     0.381   0.0% |
 LCAO eigensolver:                           4.158     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.395     0.395   0.0% |
  Orbital Layouts:                           0.295     0.295   0.0% |
  Potential matrix:                          3.385     3.385   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              40.593    40.593   0.6% |
 Set positions (LCAO WFS):                   1.042     0.246   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.513     0.513   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.350     0.350   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6312.200    40.381   0.6% |
 Davidson:                                5440.427  1010.475  15.5% |-----|
  Apply H:                                 591.377   577.739   8.9% |---|
   HMM T:                                   13.637    13.637   0.2% |
  Subspace diag:                           946.273     0.046   0.0% |
   calc_h_matrix:                          718.678   128.567   2.0% ||
    Apply H:                               590.110   575.487   8.8% |---|
     HMM T:                                 14.624    14.624   0.2% |
   diagonalize:                             19.332    19.332   0.3% |
   rotate_psi:                             208.217   208.217   3.2% ||
  calc. matrices:                         1947.722   769.830  11.8% |----|
   Apply H:                               1177.892  1150.771  17.7% |------|
    HMM T:                                  27.121    27.121   0.4% |
  diagonalize:                             569.138   569.138   8.7% |--|
  rotate_psi:                              375.442   375.442   5.8% |-|
 Density:                                  516.845     0.009   0.0% |
  Atomic density matrices:                   1.616     1.616   0.0% |
  Mix:                                     210.272   210.272   3.2% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          304.805   304.797   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              296.155     1.976   0.0% |
  Atomic:                                   40.555    21.224   0.3% |
   XC Correction:                           19.331    19.331   0.3% |
  Calculate atomic Hamiltonians:           157.819   157.819   2.4% ||
  Communicate:                               1.973     1.973   0.0% |
  Poisson:                                   1.149     1.149   0.0% |
  XC 3D grid:                               92.682    92.682   1.4% ||
 Orthonormalize:                            18.393     0.003   0.0% |
  calc_s_matrix:                             2.578     2.578   0.0% |
  inverse-cholesky:                          0.347     0.347   0.0% |
  projections:                              11.077    11.077   0.2% |
  rotate_psi_s:                              4.387     4.387   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.864    29.864   0.5% |
-------------------------------------------------------------------
Total:                                              6519.431 100.0%

Memory usage: 917.56 MiB
Date: Mon Mar 27 07:00:54 2023
