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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 05:14:21 2023
Arch:   x86_64
Pid:    66473
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: 173.63 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          
              Au      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Au          
              Pd      Pd    APd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Au                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     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 Au     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 Au     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 Au     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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 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 05:15:50  -146.008467
iter:   2 05:16:26  -139.584207  -1.25  -1.20
iter:   3 05:16:57  -142.194329  -1.57  -1.25
iter:   4 05:17:34  -132.765504  -1.45  -1.24
iter:   5 05:18:03  -124.002397  -0.77  -1.30
iter:   6 05:18:33  -120.193202  -1.29  -1.57
iter:   7 05:19:10  -115.422708  -2.00  -1.76
iter:   8 05:19:40  -113.112471  -1.94  -1.83
iter:   9 05:20:18  -113.103182  -2.24  -1.95
iter:  10 05:20:47  -112.684725  -2.60  -2.05
iter:  11 05:21:24  -112.717697  -3.16  -2.13
iter:  12 05:21:55  -112.451466c -2.94  -2.15
iter:  13 05:22:27  -112.281824  -3.09  -2.22
iter:  14 05:23:02  -112.176668c -3.13  -2.36
iter:  15 05:23:31  -112.150672c -3.52  -2.52
iter:  16 05:24:09  -112.162927c -3.72  -2.70
iter:  17 05:24:39  -112.149305c -3.94  -2.70
iter:  18 05:25:16  -112.116859c -4.07  -2.82
iter:  19 05:25:46  -112.117903c -4.48  -3.07
iter:  20 05:26:24  -112.114179c -4.88  -3.13
iter:  21 05:26:54  -112.113651c -4.94  -3.24
iter:  22 05:27:24  -112.112100c -5.18  -3.35
iter:  23 05:28:02  -112.115745c -5.54  -3.41
iter:  24 05:28:31  -112.112560c -5.87  -3.38
iter:  25 05:29:13  -112.112795c -5.51  -3.54
iter:  26 05:30:10  -112.112107c -5.89  -3.63
iter:  27 05:31:07  -112.111902c -6.15  -3.84
iter:  28 05:31:56  -112.111496c -6.46  -3.98
iter:  29 05:32:42  -112.113079c -6.49  -4.05c
iter:  30 05:33:27  -112.111536c -6.45  -3.82
iter:  31 05:34:14  -112.111520c -6.58  -4.22c
iter:  32 05:34:57  -112.111501c -7.05  -4.37c
iter:  33 05:35:46  -112.111502c -7.52c -4.44c

Converged after 33 iterations.

Dipole moment: (-2.040015, -0.674203, 0.049577) |e|*Ang

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

Kinetic:       -187.506317
Potential:      +24.959195
External:        +0.000000
XC:             +54.053520
Entropy (-ST):   -2.106301
Local:           -2.564749
--------------------------
Free energy:   -113.164652
Extrapolated:  -112.111502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44242    1.52790
  0   288     -0.41104    1.40561
  0   289     -0.38671    1.29924
  0   290     -0.35394    1.14384

  1   287     -0.40123    1.36382
  1   288     -0.36537    1.19926
  1   289     -0.34687    1.10905
  1   290     -0.31965    0.97338


Fermi level: -0.32497

No gap

Forces in eV/Ang:
  0 Pd    0.19839    0.09495    0.37559
  1 Au   -0.02929   -0.11078   -0.22708
  2 Pd    0.09638    0.14245   -0.18457
  3 Au    0.26012   -0.20707   -0.56619
  4 Au   -0.28692   -0.03407   -0.48539
  5 Pd    0.00202   -0.06698   -0.30091
  6 Pd   -0.19451   -0.05562    0.26561
  7 Pd   -0.08158    0.07385    0.09442
  8 Au    0.17193   -0.11880    0.29992
  9 Pd   -0.04700   -0.09057    0.26656
 10 Pd    0.11344   -0.06965    0.32024
 11 Pd   -0.01332   -0.05894    0.25469
 12 Pd   -0.04569   -0.00286   -0.00838
 13 Pd   -0.06660    0.16052    0.26909
 14 Pd   -0.04729    0.05608   -0.05930
 15 Pd    0.02004    0.05364    0.15469
 16 Pd    0.10716    0.10472   -0.20899
 17 Pd    0.07316   -0.07203    0.00651
 18 Pd    0.11827    0.19836    0.08611
 19 Pd   -0.02805    0.08792    0.12947
 20 Au   -0.22334    0.11644    0.38230
 21 Pd    0.02479    0.17137   -0.14525
 22 Au   -0.17017    0.10137    0.41827
 23 Pd    0.09640    0.22825   -0.28807
 24 Pd    0.04040    0.07152   -0.07990
 25 Pd    0.03224   -0.21578    0.00251
 26 Pd   -0.15336    0.05761   -0.02665
 27 Au   -0.27437    0.08171   -0.53011
 28 Au    0.14841    0.19934   -0.00699
 29 Pd    0.17201    0.17530    0.16248
 30 Pd    0.01472    0.03314    0.37893
 31 Pd   -0.04688    0.02548   -0.04229
 32 Pd   -0.15876   -0.00048    0.21043
 33 Pd    0.04110   -0.18226   -0.34028
 34 Pd    0.12431   -0.23700   -0.22041
 35 Pd    0.06276   -0.17054    0.16173
 36 Pd    0.00270   -0.29530   -0.06729
 37 Pd   -0.11574   -0.18537   -0.35534
 38 Au    0.05897   -0.05933   -0.11225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299488    0.009495   10.106573    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.071553    2.187134   10.046306    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597038    4.044300   10.869782    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818579    1.811136   10.831620    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250956    3.660280   11.658926    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485018    1.458776   11.677374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952447    3.291756   12.553251    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168907    1.106491   12.536131    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707176    2.919069   13.375907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890451    0.723680   13.372571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393576    2.557615   14.197164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586068    0.360474   14.190609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069912    2.197926   14.983527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272989    0.016052   15.011274    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787838    1.837451   15.797660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589404    4.035419   15.819059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495533    1.475946   16.601917    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286964    3.656483   16.623467    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188892    1.118942   17.450652    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969093    3.306110   17.454988    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872817    0.744381   18.299497    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692462    2.948087   18.246741    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570383    0.376506   19.122318    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391873    2.587406   19.051685    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873354    4.403576   10.061024    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667370    6.573058   10.069265    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366897    6.234028   10.885574    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047045    5.870069   11.654453    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.781571    5.515464   12.525991    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502017    5.146692   13.362163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178537    4.766107   14.203034    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659459    6.597184   14.980137    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853438    4.396376   15.005408    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386342    6.210041   15.769563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086913    5.838198   16.600775    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773007    5.478476   17.458214    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485086    5.099631   18.254538    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165492    4.744256   19.044957    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.977794    6.955072   19.069267    ( 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 05:36:55  -118.146751  -1.55
iter:   2 05:37:43  -144.804417  -1.31  -1.85
iter:   3 05:38:15  -115.173745  -1.95  -1.47
iter:   4 05:38:46  -112.561656  -2.32  -2.05
iter:   5 05:39:24  -112.434802  -3.13  -2.47
iter:   6 05:39:56  -112.452982c -3.47  -2.59
iter:   7 05:40:34  -112.398343c -3.68  -2.58
iter:   8 05:41:05  -112.365804c -3.72  -2.71
iter:   9 05:41:42  -112.350404c -4.00  -2.87
iter:  10 05:42:14  -112.345605c -4.65  -3.05
iter:  11 05:42:51  -112.344484c -4.69  -3.15
iter:  12 05:43:23  -112.343913c -4.68  -3.28
iter:  13 05:43:58  -112.348015c -5.10  -3.31
iter:  14 05:44:31  -112.344058c -5.45  -3.38
iter:  15 05:45:02  -112.343531c -5.26  -3.46
iter:  16 05:45:40  -112.343243c -5.48  -3.69
iter:  17 05:46:12  -112.343212c -5.86  -3.83
iter:  18 05:46:51  -112.342624c -6.16  -3.89
iter:  19 05:47:23  -112.343210c -6.28  -4.03c
iter:  20 05:48:02  -112.342393c -6.45  -4.02c
iter:  21 05:48:34  -112.342706c -6.99  -4.19c
iter:  22 05:49:13  -112.342620c -6.97  -4.25c
iter:  23 05:49:45  -112.342594c -7.03  -4.36c
iter:  24 05:50:24  -112.342555c -7.14  -4.50c
iter:  25 05:50:55  -112.342679c -7.60c -4.62c

Converged after 25 iterations.

Dipole moment: (-3.182573, -1.491692, 0.155411) |e|*Ang

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

Kinetic:       -197.906056
Potential:      +33.978123
External:        +0.000000
XC:             +55.210309
Entropy (-ST):   -2.101667
Local:           -2.574221
--------------------------
Free energy:   -113.393512
Extrapolated:  -112.342679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45434    1.53327
  0   288     -0.41910    1.39570
  0   289     -0.39408    1.28530
  0   290     -0.36887    1.16583

  1   287     -0.40784    1.34718
  1   288     -0.37458    1.19347
  1   289     -0.35299    1.08773
  1   290     -0.32797    0.96291


Fermi level: -0.33540

No gap

Forces in eV/Ang:
  0 Pd    0.19735    0.08939    0.13285
  1 Au    0.12538   -0.04502   -0.04159
  2 Pd   -0.06208    0.01573   -0.01721
  3 Au    0.05389   -0.00013   -0.19827
  4 Au   -0.08582   -0.02440   -0.17096
  5 Pd   -0.09040    0.05994   -0.11366
  6 Pd   -0.01451    0.03333   -0.00761
  7 Pd   -0.06436    0.08966    0.07827
  8 Au    0.04310    0.01568   -0.12042
  9 Pd    0.05092    0.11037   -0.02742
 10 Pd    0.07682    0.05153   -0.02665
 11 Pd    0.09402   -0.04102   -0.00605
 12 Pd    0.00335   -0.02190    0.05715
 13 Pd   -0.00213   -0.04482   -0.00517
 14 Pd   -0.08751   -0.02417    0.16817
 15 Pd   -0.01827    0.07029    0.03593
 16 Pd   -0.04542   -0.05248    0.12018
 17 Pd    0.05512   -0.03015   -0.04401
 18 Pd    0.09114    0.04802    0.10187
 19 Pd    0.03987   -0.01337    0.12415
 20 Au    0.00174   -0.00518    0.18415
 21 Pd   -0.01559   -0.04724   -0.06666
 22 Au   -0.08522    0.05738    0.06339
 23 Pd    0.01722    0.00250   -0.16009
 24 Pd    0.02325   -0.07537    0.06008
 25 Pd    0.05962   -0.02070   -0.00667
 26 Pd   -0.14746    0.09011    0.00924
 27 Au   -0.14583   -0.13269   -0.02768
 28 Au   -0.13458   -0.10439    0.06018
 29 Pd    0.09515   -0.07929    0.00082
 30 Pd    0.03336   -0.03328   -0.11508
 31 Pd   -0.04225    0.01601    0.17005
 32 Pd    0.03218    0.00839    0.00670
 33 Pd   -0.02465    0.07943    0.14618
 34 Pd    0.00016    0.07910    0.06006
 35 Pd    0.04426   -0.01031    0.10258
 36 Pd    0.02414   -0.00995   -0.08464
 37 Pd   -0.04706   -0.04899   -0.23498
 38 Au   -0.04731   -0.04853   -0.18447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326930    0.022046   10.130774    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085311    2.179323   10.036138    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592164    4.049484   10.863431    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.830948    1.806220   10.795366    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.234273    3.656661   11.627732    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474646    1.464100   11.657151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946171    3.294281   12.558660    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159559    1.118573   12.547387    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716214    2.918066   13.369125    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895208    0.734258   13.375719    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405116    2.561906   14.201671    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596590    0.354351   14.195939    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069217    2.195333   14.989916    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271167    0.014685   15.017046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776633    1.835992   15.815640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587771    4.044790   15.826862    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492834    1.472376   16.610823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295049    3.651303   16.618549    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202196    1.129171   17.464432    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973025    3.306650   17.472362    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867731    0.746540   18.329770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691253    2.946698   18.235620    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.556533    0.385520   19.139524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396139    2.593096   19.026415    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876991    4.396582   10.066058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675005    6.565566   10.068555    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346271    6.245778   10.886008    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.023743    5.856709   11.638716    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.769572    5.508149   12.532762    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517055    5.141702   13.366102    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182731    4.763055   14.198738    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653479    6.599632   14.998736    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853389    4.397332   15.011161    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384474    6.214883   15.778358    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089873    5.841706   16.602480    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779594    5.473252   17.473865    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487932    5.091495   18.243189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157329    4.734221   19.009463    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.973737    6.948074   19.045348    ( 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 05:51:50  -115.991374  -2.01
iter:   2 05:52:22  -138.460245  -1.39  -1.93
iter:   3 05:53:01  -115.206315  -2.01  -1.53
iter:   4 05:53:32  -112.737698  -2.52  -2.09
iter:   5 05:54:11  -112.492363  -3.16  -2.56
iter:   6 05:54:42  -112.454346c -3.56  -2.77
iter:   7 05:55:17  -112.438558c -4.24  -2.90
iter:   8 05:55:53  -112.425702c -4.39  -3.00
iter:   9 05:56:26  -112.425670c -4.52  -3.14
iter:  10 05:57:04  -112.423383c -4.91  -3.24
iter:  11 05:57:36  -112.422346c -5.42  -3.35
iter:  12 05:58:15  -112.424131c -5.31  -3.45
iter:  13 05:58:48  -112.421121c -5.09  -3.50
iter:  14 05:59:26  -112.421231c -5.94  -3.54
iter:  15 05:59:58  -112.420884c -5.93  -3.69
iter:  16 06:00:37  -112.420968c -5.90  -3.79
iter:  17 06:01:09  -112.421063c -6.14  -4.04c
iter:  18 06:01:48  -112.420846c -6.58  -4.13c
iter:  19 06:02:19  -112.421027c -6.80  -4.20c
iter:  20 06:02:57  -112.420716c -7.06  -4.23c
iter:  21 06:03:30  -112.420929c -6.88  -4.28c
iter:  22 06:04:01  -112.420868c -7.14  -4.42c
iter:  23 06:04:40  -112.420894c -7.30  -4.61c
iter:  24 06:05:13  -112.420933c -7.43c -4.85c

Converged after 24 iterations.

Dipole moment: (-3.050798, -1.267918, 0.136877) |e|*Ang

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

Kinetic:       -199.388510
Potential:      +35.145763
External:        +0.000000
XC:             +55.424909
Entropy (-ST):   -2.089700
Local:           -2.558246
--------------------------
Free energy:   -113.465783
Extrapolated:  -112.420933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45975    1.52665
  0   288     -0.42744    1.40023
  0   289     -0.40004    1.27934
  0   290     -0.37702    1.17019

  1   287     -0.41362    1.34067
  1   288     -0.38081    1.18853
  1   289     -0.35689    1.07109
  1   290     -0.33220    0.94781


Fermi level: -0.34265

No gap

Forces in eV/Ang:
  0 Pd    0.12667    0.03765    0.07073
  1 Au    0.12955    0.00367    0.02377
  2 Pd   -0.07924    0.00415   -0.00707
  3 Au   -0.01188    0.02928   -0.10139
  4 Au   -0.00228   -0.04615   -0.11912
  5 Pd   -0.04229   -0.00063   -0.03344
  6 Pd    0.00643   -0.01996   -0.06623
  7 Pd   -0.02317   -0.00431    0.04571
  8 Au    0.00177   -0.01617   -0.03954
  9 Pd   -0.00042    0.03264   -0.01205
 10 Pd   -0.01982    0.02762   -0.04884
 11 Pd    0.03514    0.04534   -0.02050
 12 Pd    0.04222   -0.01990    0.05176
 13 Pd    0.01133   -0.03733   -0.02225
 14 Pd   -0.01485   -0.01831    0.04264
 15 Pd   -0.01046   -0.02305   -0.07481
 16 Pd   -0.03091   -0.03756    0.05010
 17 Pd    0.02389   -0.00108   -0.14094
 18 Pd    0.05764    0.00285    0.03362
 19 Pd    0.04960   -0.00885    0.06965
 20 Au    0.01163   -0.01739    0.15764
 21 Pd   -0.01867   -0.05792    0.02381
 22 Au   -0.02851    0.03466    0.04330
 23 Pd   -0.02690   -0.06329   -0.04273
 24 Pd    0.00593   -0.04547    0.04243
 25 Pd    0.01507    0.03388    0.05047
 26 Pd   -0.07400    0.04856    0.01469
 27 Au   -0.05758   -0.04332    0.00761
 28 Au   -0.04418    0.02537    0.04693
 29 Pd   -0.02192   -0.01744   -0.00774
 30 Pd    0.02220   -0.01664   -0.08991
 31 Pd    0.00310   -0.00317    0.07598
 32 Pd    0.05032   -0.03497    0.01560
 33 Pd    0.00162    0.06653    0.11717
 34 Pd   -0.01766    0.07049   -0.00970
 35 Pd    0.01362    0.01364    0.06295
 36 Pd    0.01258    0.06057   -0.02570
 37 Pd   -0.02000    0.01758   -0.08291
 38 Au   -0.07206   -0.01930   -0.08169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361298    0.034432   10.157537    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111481    2.175302   10.032715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578726    4.054400   10.856909    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837701    1.805936   10.755983    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223155    3.647059   11.588529    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463870    1.464792   11.639306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941775    3.290917   12.553896    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150970    1.123404   12.560652    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722599    2.913024   13.365037    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896062    0.742021   13.379247    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407809    2.566920   14.200405    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606032    0.358783   14.198635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075291    2.191020   15.000746    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271310    0.010596   15.019846    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769343    1.833328   15.828251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585764    4.045172   15.819678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488460    1.466533   16.618951    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303165    3.648070   16.593258    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218592    1.136605   17.476436    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982288    3.306818   17.492416    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864156    0.746329   18.373395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688099    2.939328   18.233219    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543966    0.396244   19.159886    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394756    2.588307   19.005416    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879959    4.387635   10.073654    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680803    6.564984   10.076807    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.323926    6.259088   10.888185    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.001186    5.846010   11.625563    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760323    5.513088   12.542944    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521620    5.139895   13.368910    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188200    4.759721   14.188403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651079    6.600400   15.017443    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859178    4.391801   15.019329    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384757    6.224753   15.795518    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090032    5.850854   16.597811    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785280    5.470840   17.492713    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491107    5.093841   18.233697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149130    4.730500   18.976947    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961175    6.941345   19.021215    ( 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 06:06:07  -113.825198  -2.07
iter:   2 06:06:44  -122.791177  -1.85  -2.13
iter:   3 06:07:18  -113.443807  -2.35  -1.75
iter:   4 06:07:51  -112.560119  -2.95  -2.29
iter:   5 06:08:28  -112.496475  -3.58  -2.75
iter:   6 06:09:00  -112.479625c -3.78  -2.90
iter:   7 06:09:39  -112.472181c -4.55  -3.05
iter:   8 06:10:12  -112.468123c -4.36  -3.13
iter:   9 06:10:49  -112.470728c -5.03  -3.29
iter:  10 06:11:21  -112.465893c -4.96  -3.33
iter:  11 06:12:00  -112.466852c -5.39  -3.48
iter:  12 06:12:32  -112.465902c -5.57  -3.67
iter:  13 06:13:10  -112.465854c -5.85  -3.71
iter:  14 06:13:43  -112.465803c -5.95  -3.84
iter:  15 06:14:21  -112.465730c -6.07  -3.90
iter:  16 06:14:54  -112.465877c -6.34  -4.09c
iter:  17 06:15:24  -112.465454c -6.82  -4.13c
iter:  18 06:16:03  -112.465863c -6.70  -4.12c
iter:  19 06:16:35  -112.465762c -6.74  -4.18c
iter:  20 06:17:13  -112.465755c -7.22  -4.32c
iter:  21 06:17:44  -112.465695c -7.06  -4.38c
iter:  22 06:18:22  -112.465656c -7.18  -4.45c
iter:  23 06:18:55  -112.465917c -7.33  -4.58c
iter:  24 06:19:34  -112.465641c -7.55c -4.55c

Converged after 24 iterations.

Dipole moment: (-2.658953, -0.924262, 0.102058) |e|*Ang

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

Kinetic:       -200.166014
Potential:      +35.723056
External:        +0.000000
XC:             +55.561530
Entropy (-ST):   -2.074533
Local:           -2.546946
--------------------------
Free energy:   -113.502907
Extrapolated:  -112.465641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46619    1.52216
  0   288     -0.43726    1.40920
  0   289     -0.40589    1.27089
  0   290     -0.38461    1.16977

  1   287     -0.42005    1.33514
  1   288     -0.38616    1.17729
  1   289     -0.36123    1.05445
  1   290     -0.33722    0.93456


Fermi level: -0.35033

No gap

Forces in eV/Ang:
  0 Pd    0.02469   -0.00890   -0.00762
  1 Au    0.04603    0.02302    0.01426
  2 Pd   -0.03729   -0.00922    0.03422
  3 Au    0.02521    0.00433    0.01083
  4 Au    0.00649   -0.02827   -0.03285
  5 Pd   -0.00516   -0.02846    0.01578
  6 Pd    0.03223   -0.01615   -0.02725
  7 Pd   -0.00435   -0.00207    0.02747
  8 Au   -0.07173    0.00309   -0.06390
  9 Pd   -0.00621    0.00568    0.00693
 10 Pd   -0.02155   -0.00514   -0.08963
 11 Pd   -0.02475    0.01532   -0.01138
 12 Pd    0.03257   -0.00624   -0.01521
 13 Pd    0.00934   -0.00315   -0.01430
 14 Pd    0.02246   -0.04370    0.00145
 15 Pd    0.00862   -0.04132   -0.02974
 16 Pd    0.00838    0.00169   -0.02007
 17 Pd   -0.01661    0.01055   -0.06680
 18 Pd    0.01551   -0.00978   -0.02985
 19 Pd    0.02366    0.00131    0.00558
 20 Au   -0.01234    0.00351    0.06564
 21 Pd    0.01074   -0.00349    0.04107
 22 Au    0.01798    0.00313    0.04439
 23 Pd   -0.02552   -0.01874    0.00254
 24 Pd   -0.00854    0.05265    0.01355
 25 Pd   -0.01120    0.04205    0.05804
 26 Pd    0.01287   -0.00869    0.03519
 27 Au    0.00695    0.00516    0.03057
 28 Au   -0.00786    0.00435    0.03048
 29 Pd   -0.01909    0.02447   -0.02519
 30 Pd   -0.00301    0.00871   -0.08480
 31 Pd    0.04517   -0.01137    0.04206
 32 Pd    0.01542   -0.03088   -0.00467
 33 Pd   -0.00324    0.02139    0.00904
 34 Pd   -0.00886    0.00275   -0.07317
 35 Pd    0.00518    0.00031   -0.00369
 36 Pd    0.00142    0.00373   -0.00657
 37 Pd   -0.02717    0.02691    0.01310
 38 Au   -0.06084    0.00688    0.03955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371600    0.036313   10.162888    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121711    2.176643   10.032788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572148    4.054607   10.859264    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842950    1.805762   10.747994    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220611    3.642048   11.575968    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460855    1.461944   11.636586    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944190    3.288712   12.550779    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148359    1.124965   12.566808    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716047    2.912469   13.356695    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895817    0.744598   13.381106    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406780    2.567320   14.190443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605353    0.360607   14.198407    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079853    2.189456   15.001027    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272197    0.009702   15.019344    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769933    1.827762   15.831688    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586373    4.041250   15.816022    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488707    1.465713   16.618292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303133    3.648329   16.581460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223988    1.137595   17.475905    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986672    3.307134   17.497524    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861534    0.747020   18.390234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688837    2.937945   18.236582    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542932    0.399002   19.169876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392040    2.586171   19.000276    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879731    4.392023   10.076661    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680999    6.568959   10.084711    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.320351    6.261015   10.892627    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.996530    5.844041   11.625385    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757219    5.513863   12.548526    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521507    5.142261   13.366862    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188994    4.760045   14.177033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655471    6.599414   15.026567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861628    4.387487   15.020645    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384297    6.228875   15.799391    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089402    5.852515   16.588494    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787322    5.469906   17.496450    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491969    5.093592   18.230541    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143965    4.732070   18.970473    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951989    6.940539   19.020277    ( 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 06:20:21  -112.530204  -2.97
iter:   2 06:20:59  -113.313364  -3.12  -2.78
iter:   3 06:21:31  -112.491221  -3.50  -2.29
iter:   4 06:22:09  -112.478237  -4.37  -3.11
iter:   5 06:22:41  -112.477573c -5.00  -3.37
iter:   6 06:23:20  -112.476938c -5.06  -3.43
iter:   7 06:23:52  -112.476963c -5.26  -3.59
iter:   8 06:24:30  -112.476804c -5.72  -3.76
iter:   9 06:25:02  -112.479672c -5.71  -3.88
iter:  10 06:25:39  -112.476834c -5.93  -3.62
iter:  11 06:26:12  -112.476957c -6.30  -4.08c
iter:  12 06:26:43  -112.476935c -6.56  -4.12c
iter:  13 06:27:22  -112.476763c -6.69  -4.23c
iter:  14 06:27:55  -112.476689c -6.86  -4.41c
iter:  15 06:28:34  -112.476598c -7.05  -4.52c
iter:  16 06:29:05  -112.477000c -7.28  -4.58c
iter:  17 06:29:44  -112.476690c -7.45c -4.38c

Converged after 17 iterations.

Dipole moment: (-2.633400, -0.809925, 0.086319) |e|*Ang

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

Kinetic:       -200.031698
Potential:      +35.561371
External:        +0.000000
XC:             +55.565706
Entropy (-ST):   -2.070138
Local:           -2.537000
--------------------------
Free energy:   -113.511759
Extrapolated:  -112.476690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46813    1.52262
  0   288     -0.43994    1.41281
  0   289     -0.40803    1.27238
  0   290     -0.38613    1.16833

  1   287     -0.42153    1.33368
  1   288     -0.38775    1.17618
  1   289     -0.36227    1.05061
  1   290     -0.33790    0.92891


Fermi level: -0.35214

No gap

Forces in eV/Ang:
  0 Pd   -0.00569   -0.00291   -0.00670
  1 Au    0.02166    0.02030    0.01266
  2 Pd   -0.00372    0.00524    0.02214
  3 Au    0.00865   -0.00055    0.00917
  4 Au    0.00526   -0.01214   -0.02381
  5 Pd    0.01813   -0.02552    0.01499
  6 Pd    0.00506   -0.00858   -0.02703
  7 Pd    0.01312   -0.00985   -0.00650
  8 Au   -0.02925    0.00117   -0.00846
  9 Pd   -0.02096   -0.01669    0.01290
 10 Pd   -0.03369   -0.00211   -0.05146
 11 Pd   -0.01690    0.02183   -0.00123
 12 Pd    0.00533    0.00639   -0.00797
 13 Pd    0.01394    0.01344   -0.00581
 14 Pd    0.02633   -0.00769    0.00730
 15 Pd    0.00379   -0.04348   -0.02241
 16 Pd    0.01943    0.01243   -0.02070
 17 Pd   -0.00209    0.00198   -0.02638
 18 Pd   -0.01759   -0.00846   -0.00980
 19 Pd   -0.00003    0.01190   -0.00415
 20 Au    0.00055    0.01372    0.04740
 21 Pd    0.00606    0.00367    0.02684
 22 Au   -0.00561    0.00131    0.01473
 23 Pd   -0.00310   -0.00211   -0.00763
 24 Pd   -0.00424    0.04226    0.00719
 25 Pd    0.00085    0.03152    0.05424
 26 Pd    0.01716   -0.02906    0.02016
 27 Au    0.02385    0.01164    0.01315
 28 Au    0.00373    0.02391    0.02644
 29 Pd   -0.02211    0.00398   -0.01050
 30 Pd   -0.00803   -0.00179   -0.04194
 31 Pd    0.02028   -0.01683    0.01383
 32 Pd    0.00350   -0.01816    0.00567
 33 Pd    0.00856   -0.00559    0.00395
 34 Pd   -0.00047   -0.01594   -0.02403
 35 Pd   -0.01951    0.00170    0.00119
 36 Pd   -0.00605   -0.00420   -0.00739
 37 Pd   -0.01103    0.00476   -0.00105
 38 Au   -0.01986   -0.00223    0.00972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378221    0.038023   10.166566    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.131803    2.179985   10.034277    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567806    4.056066   10.863432    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847533    1.805423   10.742381    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.218983    3.637300   11.563188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461458    1.456971   11.636003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945541    3.286499   12.544809    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148538    1.125016   12.569518    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709227    2.912299   13.350820    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892596    0.744069   13.384157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401506    2.567773   14.177550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603470    0.364839   14.198357    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082832    2.189542   15.000769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274889    0.011185   15.018420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773516    1.823926   15.836434    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587021    4.032934   15.810874    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491617    1.466857   16.615808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303696    3.648287   16.570745    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224757    1.137463   17.475569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989160    3.309258   17.500987    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860284    0.749695   18.409014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689910    2.937392   18.241683    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.540061    0.401410   19.178175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390615    2.584962   18.994254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879293    4.400000   10.079936    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682073    6.575579   10.097489    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319401    6.258245   10.898027    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.996219    5.843591   11.626348    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755048    5.517643   12.556311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518898    5.143173   13.364491    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188489    4.759425   14.164030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660162    6.596327   15.034980    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863635    4.382492   15.022719    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385397    6.230589   15.803491    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089178    5.851393   16.580875    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785481    5.469494   17.500055    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491636    5.092541   18.226739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139121    4.732734   18.963792    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.943979    6.939031   19.018681    ( 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 06:30:32  -112.775274  -2.88
iter:   2 06:31:11  -117.036975  -2.36  -2.43
iter:   3 06:31:43  -112.697629  -2.86  -1.92
iter:   4 06:32:22  -112.505738  -3.64  -2.64
iter:   5 06:32:53  -112.484884c -4.21  -3.13
iter:   6 06:33:32  -112.485935c -5.08  -3.36
iter:   7 06:34:04  -112.484308c -4.94  -3.47
iter:   8 06:34:42  -112.483389c -5.49  -3.72
iter:   9 06:35:14  -112.483905c -5.78  -3.74
iter:  10 06:35:53  -112.483696c -6.00  -3.92
iter:  11 06:36:25  -112.483715c -6.27  -4.05c
iter:  12 06:37:01  -112.483600c -6.46  -4.06c
iter:  13 06:37:35  -112.483298c -6.45  -4.20c
iter:  14 06:38:08  -112.483620c -7.01  -4.51c
iter:  15 06:38:45  -112.483262c -7.04  -4.34c
iter:  16 06:39:17  -112.483311c -7.42c -4.59c

Converged after 16 iterations.

Dipole moment: (-2.704808, -0.883290, 0.092399) |e|*Ang

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

Kinetic:       -199.812792
Potential:      +35.345777
External:        +0.000000
XC:             +55.550150
Entropy (-ST):   -2.066844
Local:           -2.533024
--------------------------
Free energy:   -113.516733
Extrapolated:  -112.483311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47028    1.52513
  0   288     -0.44208    1.41564
  0   289     -0.40971    1.27345
  0   290     -0.38785    1.16963

  1   287     -0.42249    1.33147
  1   288     -0.38942    1.17720
  1   289     -0.36310    1.04750
  1   290     -0.33857    0.92502


Fermi level: -0.35360

No gap

Forces in eV/Ang:
  0 Pd   -0.01335    0.00994   -0.01908
  1 Au   -0.00914    0.00319   -0.01081
  2 Pd    0.00326    0.00337    0.00701
  3 Au    0.01718   -0.00730    0.01644
  4 Au    0.00777    0.00005   -0.00814
  5 Pd    0.00378   -0.00842    0.00645
  6 Pd   -0.00210    0.00136    0.00195
  7 Pd    0.01138    0.00816   -0.01833
  8 Au   -0.01381   -0.01004    0.01069
  9 Pd    0.00432   -0.00169    0.02561
 10 Pd   -0.00260   -0.00085   -0.01290
 11 Pd   -0.01035   -0.00315    0.00664
 12 Pd   -0.00991    0.00702   -0.00614
 13 Pd   -0.00130    0.01728    0.00618
 14 Pd   -0.00019   -0.00210    0.01171
 15 Pd    0.00069   -0.00763    0.00425
 16 Pd    0.01307   -0.00138   -0.01092
 17 Pd    0.00249   -0.00272   -0.01136
 18 Pd    0.00058   -0.00498   -0.00413
 19 Pd   -0.01122   -0.01245   -0.00960
 20 Au   -0.01865    0.01388    0.00186
 21 Pd    0.00025    0.00932    0.00766
 22 Au   -0.00273   -0.00350   -0.00658
 23 Pd    0.00563    0.00791    0.00013
 24 Pd    0.01533    0.02117   -0.00243
 25 Pd    0.00790    0.01225    0.02107
 26 Pd    0.01881   -0.00626    0.00177
 27 Au    0.01443    0.01175    0.00663
 28 Au    0.00296   -0.00192    0.01670
 29 Pd   -0.00318   -0.00232    0.01356
 30 Pd   -0.00893   -0.00143    0.00263
 31 Pd    0.00776   -0.00103    0.01960
 32 Pd   -0.01235   -0.00311   -0.00241
 33 Pd    0.00723   -0.01822   -0.01361
 34 Pd   -0.00754   -0.01352   -0.00657
 35 Pd   -0.00231    0.00146   -0.00776
 36 Pd   -0.01230   -0.00496   -0.01157
 37 Pd   -0.00538   -0.00286   -0.00059
 38 Au   -0.00242   -0.00170   -0.00159

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.096    15.096   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.824    68.824   1.3% ||
Hamiltonian:                                10.930     0.046   0.0% |
 Atomic:                                     2.785     2.015   0.0% |
  XC Correction:                             0.770     0.770   0.0% |
 Calculate atomic Hamiltonians:              4.276     4.276   0.1% |
 Communicate:                                0.077     0.077   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 3.712     3.712   0.1% |
LCAO initialization:                        48.119     0.320   0.0% |
 LCAO eigensolver:                           4.210     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.460     0.460   0.0% |
  Orbital Layouts:                           0.203     0.203   0.0% |
  Potential matrix:                          3.480     3.480   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              42.650    42.650   0.8% |
 Set positions (LCAO WFS):                   0.939     0.216   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.462     0.462   0.0% |
  ST tci:                                    0.199     0.199   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.386     0.386   0.0% |
Redistribute:                                0.017     0.017   0.0% |
SCF-cycle:                                4936.809   283.761   5.6% |-|
 Davidson:                                4043.731   828.984  16.2% |-----|
  Apply H:                                 402.633   395.233   7.7% |--|
   HMM T:                                    7.399     7.399   0.1% |
  Subspace diag:                           711.910     0.030   0.0% |
   calc_h_matrix:                          518.839   116.528   2.3% ||
    Apply H:                               402.311   394.662   7.7% |--|
     HMM T:                                  7.649     7.649   0.1% |
   diagonalize:                             23.726    23.726   0.5% |
   rotate_psi:                             169.315   169.315   3.3% ||
  calc. matrices:                         1558.540   752.688  14.7% |-----|
   Apply H:                                805.852   791.524  15.5% |-----|
    HMM T:                                  14.328    14.328   0.3% |
  diagonalize:                             234.834   234.834   4.6% |-|
  rotate_psi:                              306.831   306.831   6.0% |-|
 Density:                                  349.929     0.006   0.0% |
  Atomic density matrices:                   3.899     3.899   0.1% |
  Mix:                                     136.274   136.274   2.7% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          209.660   209.654   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              245.529     1.333   0.0% |
  Atomic:                                   45.926    27.091   0.5% |
   XC Correction:                           18.835    18.835   0.4% |
  Calculate atomic Hamiltonians:           102.857   102.857   2.0% ||
  Communicate:                               2.733     2.733   0.1% |
  Poisson:                                   0.784     0.784   0.0% |
  XC 3D grid:                               91.896    91.896   1.8% ||
 Orthonormalize:                            13.859     0.002   0.0% |
  calc_s_matrix:                             2.293     2.293   0.0% |
  inverse-cholesky:                          0.406     0.406   0.0% |
  projections:                               7.788     7.788   0.2% |
  rotate_psi_s:                              3.370     3.370   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.552    27.552   0.5% |
-------------------------------------------------------------------
Total:                                              5107.734 100.0%

Memory usage: 948.57 MiB
Date: Mon Mar 27 06:39:29 2023
