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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 05:30:21 2023
Arch:   x86_64
Pid:    96106
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 ...

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

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

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: 176.24 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             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Au      Pd    APd                
        Au             Pd             Pd       
                PPd    Pd       Au             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Pd     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 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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 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 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Au     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 Pd     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 Au     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 05:32:37  -144.730847
iter:   2 05:33:24  -136.330102  -1.30  -1.20
iter:   3 05:34:11  -149.145718  -1.41  -1.26
iter:   4 05:34:58  -128.874423  -1.41  -1.21
iter:   5 05:35:45  -120.296449  -0.71  -1.34
iter:   6 05:36:31  -116.181534  -1.75  -1.67
iter:   7 05:37:18  -114.226185  -2.16  -1.77
iter:   8 05:38:04  -114.586731  -1.84  -1.83
iter:   9 05:38:51  -112.382492  -2.47  -1.91
iter:  10 05:39:37  -112.092111  -2.72  -2.03
iter:  11 05:40:22  -111.888517  -2.87  -2.08
iter:  12 05:41:09  -111.776839  -3.37  -2.18
iter:  13 05:41:55  -111.763553c -3.14  -2.24
iter:  14 05:42:42  -111.925421c -3.13  -2.35
iter:  15 05:43:28  -111.663700c -3.40  -2.37
iter:  16 05:44:14  -111.626852  -3.56  -2.50
iter:  17 05:45:00  -111.546012c -3.64  -2.68
iter:  18 05:45:47  -111.534109c -4.02  -2.85
iter:  19 05:46:34  -111.532611c -4.40  -3.05
iter:  20 05:47:19  -111.538444c -4.49  -3.14
iter:  21 05:48:05  -111.529541c -4.95  -3.03
iter:  22 05:48:50  -111.529355c -4.75  -3.27
iter:  23 05:49:37  -111.527873c -5.33  -3.33
iter:  24 05:50:21  -111.527819c -5.37  -3.43
iter:  25 05:51:07  -111.527924c -5.72  -3.55
iter:  26 05:51:53  -111.527835c -6.00  -3.66
iter:  27 05:52:39  -111.528421c -5.93  -3.66
iter:  28 05:53:22  -111.527912c -6.36  -3.72
iter:  29 05:54:09  -111.527853c -6.05  -3.86
iter:  30 05:54:54  -111.527936c -6.40  -3.97
iter:  31 05:55:41  -111.527814c -6.50  -4.09c
iter:  32 05:56:27  -111.527622c -6.73  -4.25c
iter:  33 05:57:12  -111.527750c -7.10  -4.34c
iter:  34 05:58:00  -111.527579c -7.02  -4.33c
iter:  35 05:58:46  -111.527561c -7.71c -4.55c

Converged after 35 iterations.

Dipole moment: (0.652923, -1.309819, 0.171749) |e|*Ang

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

Kinetic:       -180.137369
Potential:      +19.280349
External:        +0.000000
XC:             +52.972736
Entropy (-ST):   -2.105371
Local:           -2.590591
--------------------------
Free energy:   -112.580246
Extrapolated:  -111.527561

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43765    1.44539
  0   288     -0.40036    1.28439
  0   289     -0.39056    1.23879
  0   290     -0.37548    1.16651

  1   287     -0.42631    1.39879
  1   288     -0.40659    1.31277
  1   289     -0.37386    1.15862
  1   290     -0.34886    1.03496


Fermi level: -0.34187

No gap

Forces in eV/Ang:
  0 Au    0.12137    0.26866   -0.06548
  1 Pd    0.04185   -0.02511    0.30985
  2 Pd    0.22918    0.07872   -0.00215
  3 Pd    0.02066   -0.06644   -0.15729
  4 Pd   -0.17229   -0.11588   -0.16848
  5 Pd   -0.00837    0.21022   -0.48113
  6 Pd   -0.32488   -0.07967   -0.11960
  7 Pd   -0.03167    0.31442    0.04977
  8 Au    0.26029    0.27027   -0.19045
  9 Au   -0.35454   -0.18631   -0.07158
 10 Pd    0.28678    0.14525    0.12094
 11 Au    0.16019   -0.14568    0.29572
 12 Pd   -0.22349   -0.02663   -0.04266
 13 Pd    0.08609    0.11423    0.01937
 14 Pd   -0.04962   -0.04536    0.47479
 15 Pd    0.18259    0.11113    0.18752
 16 Pd   -0.10002    0.12060    0.04230
 17 Pd   -0.02085    0.12713    0.00772
 18 Au    0.27987    0.29134    0.27965
 19 Pd    0.09570    0.02787    0.31249
 20 Pd    0.25132   -0.04333   -0.01874
 21 Pd    0.01815   -0.08327   -0.09270
 22 Pd   -0.18941    0.03152   -0.14533
 23 Pd   -0.10345    0.21964   -0.17696
 24 Au    0.11081   -0.38010   -0.37727
 25 Pd    0.19512    0.02295   -0.03148
 26 Pd   -0.20482   -0.12728   -0.25056
 27 Au   -0.31267   -0.23313   -0.27555
 28 Pd    0.12515    0.11719    0.10206
 29 Pd    0.09063   -0.18827    0.05622
 30 Pd   -0.11148   -0.15891    0.20735
 31 Pd    0.13224    0.01558    0.03502
 32 Au   -0.14202    0.12481    0.10683
 33 Pd   -0.06546   -0.06419    0.12823
 34 Pd   -0.18887   -0.21767    0.01953
 35 Pd    0.22906   -0.15715    0.37299
 36 Pd    0.02574   -0.08855   -0.11104
 37 Pd   -0.16347   -0.04987   -0.40062
 38 Au   -0.17321   -0.13098    0.03993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291786    0.026866   10.062466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078667    2.195701   10.099999    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610318    4.037927   10.888024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794633    1.825199   10.872510    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262420    3.652099   11.690616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483979    1.486497   11.659351    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939410    3.289351   12.514729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173898    1.130548   12.531666    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716013    2.957976   13.326870    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.859697    0.714107   13.338757    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410911    2.579106   14.177234    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603419    0.351801   14.194712    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052133    2.195549   14.980099    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288258    0.011423   14.986303    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787606    1.827308   15.851070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605659    4.041169   15.822342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474814    1.477535   16.627046    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277564    3.676400   16.623588    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.205053    1.128240   17.470006    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981468    3.300105   17.473290    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920283    0.728404   18.259392    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691799    2.922622   18.251996    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568459    0.369521   19.065959    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371888    2.586545   19.062796    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880395    4.358414   10.031287    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683658    6.596931   10.065866    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361750    6.215539   10.863183    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.043214    5.838586   11.679910    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779245    5.507249   12.536895    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493879    5.110334   13.351537    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165917    4.746902   14.185875    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677371    6.596194   14.987868    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855112    4.408905   14.995049    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375686    6.221849   15.816413    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.055595    5.840131   16.624769    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789637    5.479815   17.479340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487391    5.120306   18.250163    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160718    4.757806   19.040429    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.954577    6.947906   19.084485    ( 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 06:00:01  -122.544483  -1.44
iter:   2 06:00:50  -175.516595  -0.92  -1.70
iter:   3 06:01:40  -117.673617  -1.58  -1.31
iter:   4 06:02:28  -112.638093  -2.08  -1.94
iter:   5 06:03:16  -112.022202  -2.77  -2.29
iter:   6 06:04:04  -112.018769  -2.90  -2.45
iter:   7 06:04:53  -111.853491c -3.44  -2.42
iter:   8 06:05:41  -111.787489c -3.99  -2.59
iter:   9 06:06:30  -111.772424c -3.67  -2.77
iter:  10 06:07:20  -111.763443c -4.14  -2.90
iter:  11 06:08:10  -111.760617c -4.66  -3.02
iter:  12 06:08:58  -111.756542c -4.56  -3.10
iter:  13 06:09:47  -111.775692c -4.83  -3.23
iter:  14 06:10:35  -111.756879c -4.52  -3.01
iter:  15 06:11:23  -111.756144c -5.30  -3.38
iter:  16 06:12:12  -111.755464c -5.23  -3.51
iter:  17 06:13:00  -111.755110c -5.49  -3.70
iter:  18 06:13:48  -111.755159c -5.70  -3.81
iter:  19 06:14:37  -111.754898c -6.18  -3.87
iter:  20 06:15:26  -111.755469c -6.28  -3.97
iter:  21 06:16:16  -111.754890c -6.09  -3.82
iter:  22 06:17:04  -111.754864c -6.62  -4.29c
iter:  23 06:17:50  -111.754832c -6.91  -4.41c
iter:  24 06:18:40  -111.754830c -7.11  -4.52c
iter:  25 06:19:29  -111.754872c -7.13  -4.61c
iter:  26 06:20:17  -111.754827c -7.59c -4.75c

Converged after 26 iterations.

Dipole moment: (-1.485312, -2.676988, 0.341358) |e|*Ang

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

Kinetic:       -188.369502
Potential:      +26.458308
External:        +0.000000
XC:             +53.800147
Entropy (-ST):   -2.100997
Local:           -2.593283
--------------------------
Free energy:   -112.805325
Extrapolated:  -111.754827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44431    1.44335
  0   288     -0.40770    1.28521
  0   289     -0.39589    1.23011
  0   290     -0.37981    1.15266

  1   287     -0.42533    1.36399
  1   288     -0.41330    1.31071
  1   289     -0.38080    1.15750
  1   290     -0.35358    1.02271


Fermi level: -0.34903

No gap

Forces in eV/Ang:
  0 Au    0.15954    0.09275    0.04115
  1 Pd    0.03279   -0.02724    0.11043
  2 Pd    0.06021    0.07831   -0.12134
  3 Pd    0.05957   -0.05135   -0.01259
  4 Pd   -0.14327   -0.02309   -0.13680
  5 Pd   -0.05645   -0.01259   -0.18997
  6 Pd    0.02107    0.08175    0.01428
  7 Pd   -0.22958   -0.03990    0.01166
  8 Au   -0.07393   -0.17240    0.08567
  9 Au    0.19896    0.12546    0.07869
 10 Pd   -0.01622   -0.02990    0.02911
 11 Au   -0.05983    0.09717   -0.08220
 12 Pd    0.04521    0.00795    0.10278
 13 Pd    0.02841    0.00843    0.04344
 14 Pd   -0.05228    0.07056   -0.06305
 15 Pd   -0.03694    0.00771   -0.00673
 16 Pd    0.09478    0.01349    0.03079
 17 Pd    0.02220   -0.04308   -0.01788
 18 Au    0.09338   -0.00009    0.21925
 19 Pd    0.09422    0.05879    0.20138
 20 Pd    0.08425   -0.07264    0.09411
 21 Pd    0.01154   -0.01552    0.05522
 22 Pd   -0.04453    0.04534   -0.05010
 23 Pd   -0.08237    0.05748   -0.07686
 24 Au    0.13263   -0.05013   -0.15318
 25 Pd   -0.01070   -0.07552   -0.07942
 26 Pd   -0.07672    0.03336   -0.06978
 27 Au   -0.05815   -0.04612   -0.21698
 28 Pd   -0.18667   -0.03414   -0.08739
 29 Pd    0.13643    0.04877    0.02758
 30 Pd    0.00481   -0.01073    0.01122
 31 Pd    0.01486   -0.01614    0.12024
 32 Au    0.04335   -0.05515    0.04735
 33 Pd   -0.00890   -0.02427    0.01736
 34 Pd    0.05753    0.07424   -0.00940
 35 Pd    0.06251    0.00095    0.21087
 36 Pd   -0.01404   -0.01403    0.02387
 37 Pd   -0.12145   -0.02382   -0.18871
 38 Au   -0.18428   -0.07307   -0.06651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.313699    0.045202   10.065384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083648    2.191835   10.121546    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.623769    4.049224   10.873905    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802119    1.817372   10.866608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240954    3.646150   11.670007    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477203    1.490977   11.623750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932672    3.296571   12.513004    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146405    1.134808   12.534423    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714801    2.945637   13.331416    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872732    0.723379   13.345851    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.417133    2.579745   14.184023    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601012    0.358944   14.193544    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051057    2.195719   14.990802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293981    0.015627   14.991884    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780147    1.834202   15.857178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606538    4.045202   15.826860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482969    1.482505   16.631808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279548    3.675001   16.621735    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223778    1.136459   17.503308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995087    3.307703   17.505449    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937143    0.718765   18.269766    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693648    2.918471   18.255775    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557948    0.375664   19.056048    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359422    2.599409   19.048891    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.898891    4.341868   10.002883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687930    6.588829   10.055775    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347076    6.215808   10.848020    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027644    5.826657   11.646986    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761153    5.506605   12.529653    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512245    5.110666   13.356321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163324    4.741170   14.193033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682829    6.594764   15.002788    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856122    4.406040   15.003553    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372805    6.217224   15.822047    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.056925    5.842583   16.624232    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803350    5.475486   17.514309    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486491    5.116179   18.249792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142030    4.753638   19.007248    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.928333    6.935741   19.077908    ( 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 06:21:30  -117.612592  -1.84
iter:   2 06:22:19  -153.376941  -1.18  -1.84
iter:   3 06:23:09  -115.629412  -1.80  -1.42
iter:   4 06:23:56  -112.343680  -2.34  -2.06
iter:   5 06:24:43  -111.967414  -3.06  -2.47
iter:   6 06:25:33  -111.972772  -3.52  -2.64
iter:   7 06:26:23  -111.861774c -3.67  -2.64
iter:   8 06:27:10  -111.854525c -4.54  -2.90
iter:   9 06:27:58  -111.847156c -4.23  -2.97
iter:  10 06:28:47  -111.843565c -4.61  -3.13
iter:  11 06:29:36  -111.841723c -5.00  -3.23
iter:  12 06:30:24  -111.853597c -4.71  -3.32
iter:  13 06:31:12  -111.840023c -5.08  -3.06
iter:  14 06:32:01  -111.839497c -5.43  -3.56
iter:  15 06:32:51  -111.839295c -5.74  -3.62
iter:  16 06:33:39  -111.838957c -5.79  -3.76
iter:  17 06:34:26  -111.838974c -5.97  -3.95
iter:  18 06:35:14  -111.838961c -6.33  -4.06c
iter:  19 06:36:01  -111.838825c -6.68  -4.09c
iter:  20 06:36:46  -111.838875c -6.70  -4.03c
iter:  21 06:37:32  -111.838852c -6.82  -4.25c
iter:  22 06:38:19  -111.838865c -7.08  -4.36c
iter:  23 06:39:08  -111.838883c -7.22  -4.44c
iter:  24 06:39:56  -111.838883c -7.22  -4.55c
iter:  25 06:40:43  -111.839004c -7.22  -4.71c
iter:  26 06:41:31  -111.838896c -7.61c -4.45c

Converged after 26 iterations.

Dipole moment: (-1.285308, -3.165885, 0.402705) |e|*Ang

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

Kinetic:       -191.497892
Potential:      +29.028312
External:        +0.000000
XC:             +54.263685
Entropy (-ST):   -2.089311
Local:           -2.588345
--------------------------
Free energy:   -112.883551
Extrapolated:  -111.838896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44888    1.43645
  0   288     -0.41593    1.29412
  0   289     -0.39845    1.21239
  0   290     -0.38496    1.14713

  1   287     -0.42768    1.34682
  1   288     -0.41819    1.30439
  1   289     -0.38690    1.15661
  1   290     -0.35975    1.02216


Fermi level: -0.35532

No gap

Forces in eV/Ang:
  0 Au    0.10510   -0.00981   -0.01969
  1 Pd    0.07642    0.02184    0.03856
  2 Pd   -0.06644    0.01515   -0.02614
  3 Pd    0.02180   -0.00113    0.00046
  4 Pd   -0.03818    0.01281   -0.05531
  5 Pd   -0.07580   -0.04783   -0.06968
  6 Pd    0.02506    0.05155    0.02880
  7 Pd   -0.04637   -0.07590    0.08699
  8 Au    0.00531    0.03451   -0.01622
  9 Au   -0.05725    0.00588    0.01124
 10 Pd   -0.08969   -0.03545   -0.02884
 11 Au    0.08056    0.00924   -0.08596
 12 Pd    0.07572   -0.02097    0.09849
 13 Pd   -0.01290   -0.04718    0.03569
 14 Pd   -0.00166    0.02740   -0.02473
 15 Pd   -0.06089   -0.03394   -0.04188
 16 Pd    0.06495   -0.04003   -0.02963
 17 Pd    0.04676   -0.07921   -0.06159
 18 Au    0.06717   -0.03115    0.11441
 19 Pd    0.06429    0.03781    0.10835
 20 Pd   -0.00436   -0.02075    0.08938
 21 Pd   -0.00764    0.00434    0.06622
 22 Pd    0.01588    0.02831    0.00942
 23 Pd   -0.04843   -0.02273    0.01385
 24 Au    0.08926    0.00530   -0.06107
 25 Pd   -0.03442   -0.02194    0.01641
 26 Pd    0.00043    0.05589   -0.02182
 27 Au   -0.05614   -0.01547   -0.09868
 28 Pd   -0.04460   -0.01336   -0.05682
 29 Pd   -0.05366    0.02818   -0.02913
 30 Pd    0.06912    0.07301   -0.08892
 31 Pd   -0.04531   -0.02745    0.04306
 32 Au    0.05102   -0.00123    0.05242
 33 Pd    0.05542    0.02514   -0.04770
 34 Pd    0.10906    0.08470   -0.07718
 35 Pd   -0.01389    0.03564    0.10023
 36 Pd   -0.02857    0.01834    0.05164
 37 Pd   -0.08286   -0.00270   -0.02635
 38 Au   -0.15001   -0.03089   -0.01283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.338895    0.054465   10.062851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097083    2.193124   10.139527    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622499    4.056834   10.864617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808436    1.813285   10.862317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224851    3.644149   11.651836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463591    1.488620   11.593588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929392    3.305735   12.514894    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128607    1.129704   12.548604    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718482    2.949279   13.328388    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865007    0.725416   13.349300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410461    2.576812   14.184124    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613695    0.361159   14.184634    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058565    2.192436   15.008532    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295494    0.012004   14.999427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776348    1.840227   15.862214    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600543    4.043367   15.825073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494152    1.480288   16.629978    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286746    3.664769   16.612292    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.244363    1.139010   17.536350    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010863    3.316449   17.537605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.946384    0.711462   18.286374    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693513    2.916386   18.265526    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553646    0.382530   19.051629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346268    2.604045   19.043134    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.920345    4.331206    9.978119    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687215    6.582821   10.053771    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338732    6.222257   10.835703    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.009445    5.816741   11.616398    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749328    5.505969   12.520018    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512921    5.112376   13.354752    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170755    4.747312   14.185802    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.680198    6.590478   15.015241    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861971    4.406372   15.015775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378761    6.218180   15.819090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070598    5.852831   16.613224    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809707    5.476849   17.547188    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482385    5.116037   18.255594    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120731    4.750972   18.985285    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.894340    6.924856   19.074021    ( 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 06:42:46  -113.757569  -2.05
iter:   2 06:43:35  -125.749526  -1.72  -2.07
iter:   3 06:44:25  -113.014066  -2.20  -1.70
iter:   4 06:45:13  -112.012848  -2.83  -2.25
iter:   5 06:46:02  -111.913342  -3.46  -2.68
iter:   6 06:46:53  -111.916263c -4.06  -2.89
iter:   7 06:47:42  -111.893905c -4.53  -2.92
iter:   8 06:48:30  -111.888747c -4.45  -3.10
iter:   9 06:49:19  -111.887627c -4.78  -3.26
iter:  10 06:50:09  -111.886934c -5.22  -3.35
iter:  11 06:50:59  -111.886412c -5.31  -3.44
iter:  12 06:51:50  -111.885483c -5.28  -3.53
iter:  13 06:52:38  -111.885573c -5.74  -3.76
iter:  14 06:53:27  -111.885377c -6.04  -3.85
iter:  15 06:54:17  -111.885595c -5.89  -3.92
iter:  16 06:55:06  -111.885259c -6.50  -4.02c
iter:  17 06:55:53  -111.885265c -6.68  -4.13c
iter:  18 06:56:40  -111.885286c -6.67  -4.16c
iter:  19 06:57:30  -111.885246c -7.00  -4.21c
iter:  20 06:58:19  -111.885220c -7.19  -4.35c
iter:  21 06:59:07  -111.885295c -7.29  -4.46c
iter:  22 06:59:55  -111.885211c -7.19  -4.50c
iter:  23 07:00:47  -111.885232c -7.68c -4.83c

Converged after 23 iterations.

Dipole moment: (-0.498225, -2.953377, 0.378920) |e|*Ang

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

Kinetic:       -194.137402
Potential:      +31.173083
External:        +0.000000
XC:             +54.703665
Entropy (-ST):   -2.076561
Local:           -2.586298
--------------------------
Free energy:   -112.923513
Extrapolated:  -111.885232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45470    1.43275
  0   288     -0.42472    1.30351
  0   289     -0.40197    1.19702
  0   290     -0.39141    1.14578

  1   287     -0.43139    1.33348
  1   288     -0.42100    1.28652
  1   289     -0.39396    1.15823
  1   290     -0.36779    1.02870


Fermi level: -0.36205

No gap

Forces in eV/Ang:
  0 Au    0.03677   -0.04208   -0.01970
  1 Pd    0.06830    0.03947    0.01332
  2 Pd   -0.06595   -0.02216   -0.00210
  3 Pd   -0.02858    0.01984    0.02615
  4 Pd    0.01295   -0.01763    0.01610
  5 Pd   -0.00388   -0.04951   -0.00867
  6 Pd    0.02425    0.00991    0.03748
  7 Pd   -0.00379   -0.02153    0.05112
  8 Au   -0.04113    0.00570   -0.03829
  9 Au   -0.02469    0.00571    0.00937
 10 Pd   -0.00624    0.02135   -0.05687
 11 Au   -0.02052    0.00815   -0.08797
 12 Pd    0.02266    0.00633    0.05256
 13 Pd    0.02869   -0.02299    0.00242
 14 Pd    0.04658   -0.04648   -0.01310
 15 Pd    0.00368   -0.02026    0.01900
 16 Pd    0.01352   -0.02017   -0.02759
 17 Pd    0.03101   -0.01777   -0.06060
 18 Au    0.02320    0.00475    0.03956
 19 Pd    0.00982    0.02335    0.03494
 20 Pd   -0.01873    0.00656    0.03891
 21 Pd    0.00195    0.00977    0.03110
 22 Pd    0.01286   -0.00686    0.01006
 23 Pd   -0.00848   -0.04566    0.03022
 24 Au    0.00788    0.03606    0.00155
 25 Pd   -0.01333    0.02469    0.03241
 26 Pd    0.00047    0.04145    0.01915
 27 Au    0.03056   -0.00883   -0.07598
 28 Pd   -0.03638   -0.01630   -0.01284
 29 Pd   -0.04917    0.06130   -0.03383
 30 Pd    0.03127    0.00067   -0.08552
 31 Pd   -0.01787   -0.00877    0.02157
 32 Au    0.02712   -0.02022    0.01972
 33 Pd    0.03769    0.00399   -0.04588
 34 Pd    0.04454    0.00774   -0.03645
 35 Pd   -0.03266    0.03455    0.02979
 36 Pd   -0.01511    0.01291   -0.01213
 37 Pd   -0.04536    0.00245    0.02351
 38 Au   -0.07948   -0.00259    0.04489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353385    0.054080   10.059610    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110682    2.198376   10.149551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615430    4.057300   10.860281    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807026    1.813841   10.863621    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.219427    3.640083   11.646447    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458791    1.482412   11.578871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930013    3.310011   12.519957    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120183    1.127022   12.559764    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714435    2.950414   13.322211    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.860007    0.727205   13.352080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409653    2.579614   14.177485    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614281    0.363213   14.171050    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062701    2.192421   15.021427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300843    0.008800   15.002396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780792    1.835963   15.864017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600280    4.040960   15.828451    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499479    1.477944   16.626409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293026    3.660000   16.601310    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.255967    1.142298   17.555114    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018157    3.322901   17.555478    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.948997    0.709228   18.297135    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694035    2.916433   18.272431    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552435    0.384150   19.050223    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339930    2.601173   19.043602    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.929435    4.330241    9.967401    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686367    6.583842   10.056442    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.334232    6.229229   10.832585    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.006174    5.810789   11.593251    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739550    5.503868   12.515291    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508793    5.120715   13.350430    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176267    4.747710   14.173684    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678169    6.588065   15.023283    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866842    4.403726   15.022972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384917    6.218196   15.813096    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079728    5.856029   16.605403    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809206    5.480930   17.565074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479236    5.116992   18.254940    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106271    4.749969   18.977660    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.871012    6.919848   19.078621    ( 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 07:01:59  -112.253744  -2.52
iter:   2 07:02:47  -113.297599  -2.63  -2.43
iter:   3 07:03:36  -112.420863  -2.89  -2.19
iter:   4 07:04:24  -111.920939  -3.63  -2.35
iter:   5 07:05:12  -111.907687  -4.38  -3.07
iter:   6 07:05:59  -111.904446c -4.72  -3.23
iter:   7 07:06:47  -111.903205c -4.72  -3.36
iter:   8 07:07:35  -111.902321c -5.28  -3.48
iter:   9 07:08:24  -111.902703c -5.44  -3.62
iter:  10 07:09:11  -111.902721c -5.56  -3.71
iter:  11 07:09:59  -111.901989c -5.79  -3.53
iter:  12 07:10:48  -111.901926c -6.16  -3.96
iter:  13 07:11:35  -111.901953c -6.13  -4.07c
iter:  14 07:12:23  -111.901865c -6.74  -4.24c
iter:  15 07:13:13  -111.901782c -6.73  -4.26c
iter:  16 07:14:01  -111.901767c -6.95  -4.40c
iter:  17 07:14:49  -111.901690c -7.23  -4.50c
iter:  18 07:15:36  -111.901740c -7.55c -4.46c

Converged after 18 iterations.

Dipole moment: (0.195571, -2.562365, 0.331400) |e|*Ang

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

Kinetic:       -195.341278
Potential:      +32.141317
External:        +0.000000
XC:             +54.913162
Entropy (-ST):   -2.069777
Local:           -2.580052
--------------------------
Free energy:   -112.936629
Extrapolated:  -111.901740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45909    1.43512
  0   288     -0.42957    1.30823
  0   289     -0.40436    1.19022
  0   290     -0.39463    1.14292

  1   287     -0.43463    1.33095
  1   288     -0.42241    1.27549
  1   289     -0.39764    1.15761
  1   290     -0.37171    1.02931


Fermi level: -0.36585

No gap

Forces in eV/Ang:
  0 Au    0.01918   -0.00336   -0.02608
  1 Pd    0.00769    0.01433   -0.00210
  2 Pd   -0.00773   -0.02065    0.01690
  3 Pd   -0.02211    0.01551    0.01733
  4 Pd    0.00953   -0.00449    0.02052
  5 Pd    0.02310   -0.01861    0.01335
  6 Pd    0.00451   -0.01638    0.02697
  7 Pd    0.02810    0.00511   -0.01098
  8 Au    0.00235    0.01281   -0.00286
  9 Au   -0.04237    0.00392    0.01729
 10 Pd   -0.01937    0.02303   -0.03905
 11 Au    0.02542   -0.00201   -0.04983
 12 Pd    0.01348    0.00235    0.01791
 13 Pd   -0.00798    0.00345   -0.01416
 14 Pd    0.03553   -0.03463    0.00966
 15 Pd    0.01515   -0.01086    0.00398
 16 Pd    0.00722   -0.01009   -0.02947
 17 Pd    0.00405    0.01578   -0.00279
 18 Au   -0.02755    0.01270    0.01461
 19 Pd   -0.00505    0.00545   -0.00572
 20 Pd   -0.00058    0.01955   -0.00207
 21 Pd   -0.00078    0.00505    0.00036
 22 Pd   -0.01617   -0.01989   -0.01159
 23 Pd    0.01280   -0.02112    0.00842
 24 Au   -0.01642    0.02899    0.00976
 25 Pd    0.00969    0.03410    0.03387
 26 Pd   -0.00294   -0.00747    0.01971
 27 Au    0.01663   -0.00929   -0.02098
 28 Pd    0.00007   -0.00011    0.01679
 29 Pd   -0.04486    0.00631   -0.01759
 30 Pd    0.00729    0.01923   -0.05888
 31 Pd    0.00145   -0.00349    0.01585
 32 Au    0.02308   -0.03313    0.01765
 33 Pd    0.02278   -0.00909   -0.02492
 34 Pd   -0.00258   -0.01696    0.00636
 35 Pd   -0.03429    0.02143   -0.00612
 36 Pd    0.00197   -0.00272   -0.03268
 37 Pd   -0.02280   -0.01150    0.02320
 38 Au   -0.02021    0.00326    0.04399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.359870    0.053882   10.055771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114889    2.201251   10.151922    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612971    4.055153   10.860878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804248    1.815710   10.866090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218781    3.638616   11.647184    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460240    1.478478   11.576537    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930985    3.309381   12.524634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120793    1.126612   12.561014    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.713465    2.951498   13.320945    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.854441    0.728732   13.355276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406617    2.582852   14.171138    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617521    0.363911   14.161141    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065772    2.192704   15.027187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301035    0.008432   15.001520    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786015    1.831076   15.865116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601754    4.038980   15.829469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502168    1.476080   16.621960    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295109    3.660537   16.598373    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.255457    1.144429   17.562173    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019639    3.325323   17.559660    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.949771    0.710859   18.299835    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694074    2.917051   18.274405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550028    0.382244   19.048298    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339733    2.598014   19.044512    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.930095    4.333621    9.965618    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687211    6.587971   10.060996    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.332619    6.230106   10.834126    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.007272    5.808170   11.584504    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736467    5.503177   12.515830    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502676    5.123647   13.347311    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178607    4.750432   14.163388    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677824    6.586957   15.027656    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.871185    4.398667   15.027062    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389244    6.217024   15.808572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081960    5.855196   16.604291    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804926    5.484666   17.569211    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478667    5.116864   18.250940    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099583    4.748198   18.978180    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.862302    6.918823   19.084825    ( 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 07:16:50  -112.012426  -3.18
iter:   2 07:17:37  -114.118048  -2.82  -2.65
iter:   3 07:18:25  -111.946283  -3.23  -2.07
iter:   4 07:19:13  -111.910464  -4.12  -2.97
iter:   5 07:20:02  -111.908404c -4.80  -3.44
iter:   6 07:20:51  -111.907599c -5.29  -3.54
iter:   7 07:21:38  -111.907590c -5.26  -3.72
iter:   8 07:22:27  -111.907241c -5.95  -3.77
iter:   9 07:23:15  -111.907382c -6.00  -4.01c
iter:  10 07:24:03  -111.907028c -6.39  -4.06c
iter:  11 07:24:50  -111.907225c -6.61  -4.10c
iter:  12 07:25:38  -111.907131c -6.89  -4.25c
iter:  13 07:26:27  -111.907053c -6.86  -4.41c
iter:  14 07:27:15  -111.907049c -7.43c -4.72c

Converged after 14 iterations.

Dipole moment: (0.461968, -2.483804, 0.320296) |e|*Ang

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

Kinetic:       -195.642288
Potential:      +32.391142
External:        +0.000000
XC:             +54.953607
Entropy (-ST):   -2.068640
Local:           -2.575191
--------------------------
Free energy:   -112.941369
Extrapolated:  -111.907049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45991    1.43536
  0   288     -0.43010    1.30716
  0   289     -0.40587    1.19376
  0   290     -0.39542    1.14304

  1   287     -0.43517    1.32993
  1   288     -0.42304    1.27485
  1   289     -0.39807    1.15597
  1   290     -0.37222    1.02801


Fermi level: -0.36662

No gap

Forces in eV/Ang:
  0 Au    0.00840    0.01084   -0.02308
  1 Pd   -0.00499    0.01790   -0.00329
  2 Pd   -0.00071   -0.00840    0.00561
  3 Pd   -0.00309    0.01470    0.01208
  4 Pd    0.00339   -0.00104    0.00823
  5 Pd    0.01846   -0.00139   -0.00252
  6 Pd   -0.00304   -0.00307    0.00703
  7 Pd    0.00735    0.00971   -0.01150
  8 Au    0.00388   -0.00294    0.00615
  9 Au   -0.00633   -0.00362    0.02776
 10 Pd    0.02192    0.01972   -0.00594
 11 Au    0.00374   -0.00637   -0.01441
 12 Pd   -0.02198    0.00258    0.01306
 13 Pd    0.01074    0.00253   -0.00515
 14 Pd    0.02508   -0.02822    0.01148
 15 Pd    0.01787   -0.00315    0.00150
 16 Pd    0.00663    0.00004   -0.01928
 17 Pd    0.00070    0.00884   -0.01499
 18 Au   -0.02218    0.00547   -0.00163
 19 Pd   -0.00783   -0.00588   -0.00435
 20 Pd   -0.00495    0.01168   -0.00923
 21 Pd    0.00577    0.00533   -0.00511
 22 Pd   -0.01059   -0.01293   -0.01685
 23 Pd   -0.00425   -0.00770    0.00174
 24 Au   -0.00981    0.01209    0.00977
 25 Pd    0.01305    0.01147    0.02452
 26 Pd   -0.01174   -0.01354    0.00953
 27 Au    0.01681   -0.01306   -0.01493
 28 Pd   -0.00370    0.00182    0.02353
 29 Pd   -0.01387    0.00782    0.00158
 30 Pd    0.00363    0.00094   -0.01116
 31 Pd   -0.00425    0.00017    0.01906
 32 Au   -0.00498   -0.00077    0.00850
 33 Pd    0.01048   -0.00848   -0.03136
 34 Pd   -0.00597   -0.01573    0.00784
 35 Pd   -0.01482    0.01136   -0.00056
 36 Pd   -0.00993   -0.00667   -0.02562
 37 Pd   -0.00745   -0.00703    0.01596
 38 Au   -0.00590   -0.00044    0.03458

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.413    24.412   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.753    97.753   1.4% ||
Hamiltonian:                                17.112     0.087   0.0% |
 Atomic:                                     5.523     4.531   0.1% |
  XC Correction:                             0.992     0.992   0.0% |
 Calculate atomic Hamiltonians:              7.216     7.216   0.1% |
 Communicate:                                0.146     0.146   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 4.095     4.095   0.1% |
LCAO initialization:                        67.805     0.394   0.0% |
 LCAO eigensolver:                           4.302     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.266     0.266   0.0% |
  Potential matrix:                          3.926     3.926   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              61.956    61.956   0.9% |
 Set positions (LCAO WFS):                   1.154     0.235   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.624     0.624   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.653     0.653   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                6788.070   848.284  12.1% |----|
 Davidson:                                5041.261   970.050  13.8% |-----|
  Apply H:                                 545.026   531.961   7.6% |--|
   HMM T:                                   13.065    13.065   0.2% |
  Subspace diag:                           828.277     0.046   0.0% |
   calc_h_matrix:                          607.924   115.938   1.6% ||
    Apply H:                               491.986   479.519   6.8% |--|
     HMM T:                                 12.467    12.467   0.2% |
   diagonalize:                             15.683    15.683   0.2% |
   rotate_psi:                             204.624   204.624   2.9% ||
  calc. matrices:                         1798.768   738.684  10.5% |---|
   Apply H:                               1060.084  1033.552  14.7% |-----|
    HMM T:                                  26.531    26.531   0.4% |
  diagonalize:                             518.602   518.602   7.4% |--|
  rotate_psi:                              380.537   380.537   5.4% |-|
 Density:                                  534.720     0.009   0.0% |
  Atomic density matrices:                   1.688     1.688   0.0% |
  Mix:                                     217.324   217.324   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          315.592   315.583   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              345.122     1.937   0.0% |
  Atomic:                                   77.669    54.514   0.8% |
   XC Correction:                           23.156    23.156   0.3% |
  Calculate atomic Hamiltonians:           169.536   169.536   2.4% ||
  Communicate:                               2.496     2.496   0.0% |
  Poisson:                                   1.140     1.140   0.0% |
  XC 3D grid:                               92.343    92.343   1.3% ||
 Orthonormalize:                            18.682     0.004   0.0% |
  calc_s_matrix:                             2.565     2.565   0.0% |
  inverse-cholesky:                          0.293     0.293   0.0% |
  projections:                              10.871    10.871   0.2% |
  rotate_psi_s:                              4.950     4.950   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.549    33.549   0.5% |
-------------------------------------------------------------------
Total:                                              7029.394 100.0%

Memory usage: 965.74 MiB
Date: Mon Mar 27 07:27:31 2023
