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

User:   lacmarco@node038.cluster
Date:   Sun Mar 26 22:49:06 2023
Arch:   x86_64
Pid:    65795
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.40 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     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 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    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 Au     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)

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 22:50:50  -139.420261
iter:   2 22:51:27  -131.036483  -1.34  -1.21
iter:   3 22:52:05  -143.039574  -1.40  -1.26
iter:   4 22:52:43  -126.967813  -1.31  -1.22
iter:   5 22:53:22  -117.686778  -0.68  -1.33
iter:   6 22:54:00  -112.474350  -1.67  -1.70
iter:   7 22:54:38  -110.277886  -2.21  -1.80
iter:   8 22:55:17  -109.495802  -1.96  -1.84
iter:   9 22:55:56  -109.229313  -2.59  -1.94
iter:  10 22:56:37  -108.438071  -2.38  -1.96
iter:  11 22:57:19  -108.513161  -2.66  -2.11
iter:  12 22:58:01  -108.236984c -3.29  -2.21
iter:  13 22:58:42  -108.373537c -3.25  -2.31
iter:  14 22:59:23  -108.032571  -2.94  -2.33
iter:  15 23:00:05  -107.988167  -3.41  -2.57
iter:  16 23:00:46  -107.970757c -3.76  -2.76
iter:  17 23:01:28  -107.962530c -4.17  -2.83
iter:  18 23:02:09  -107.958939c -4.14  -2.91
iter:  19 23:02:50  -107.953519c -4.60  -2.94
iter:  20 23:03:31  -107.956079c -4.95  -3.03
iter:  21 23:04:11  -107.954974c -4.76  -3.07
iter:  22 23:04:52  -107.954154c -4.93  -3.21
iter:  23 23:05:33  -107.954258c -5.76  -3.39
iter:  24 23:06:14  -107.953485c -5.08  -3.47
iter:  25 23:06:55  -107.953143c -5.51  -3.56
iter:  26 23:07:36  -107.952827c -6.44  -3.93
iter:  27 23:08:18  -107.952736c -6.04  -3.99
iter:  28 23:08:59  -107.952766c -6.30  -4.09c
iter:  29 23:09:40  -107.952771c -7.09  -4.25c
iter:  30 23:10:20  -107.952909c -7.09  -4.28c
iter:  31 23:11:01  -107.952870c -7.23  -4.38c
iter:  32 23:11:42  -107.953007c -7.04  -4.38c
iter:  33 23:12:24  -107.952999c -7.61c -4.49c

Converged after 33 iterations.

Dipole moment: (-2.854598, -1.236470, 0.132126) |e|*Ang

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

Kinetic:       -172.136466
Potential:      +15.011399
External:        +0.000000
XC:             +52.925201
Entropy (-ST):   -2.056863
Local:           -2.724702
--------------------------
Free energy:   -108.981430
Extrapolated:  -107.952999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49273    1.49304
  0   283     -0.45500    1.33764
  0   284     -0.41593    1.15478
  0   285     -0.38432    0.99799

  1   282     -0.44807    1.30655
  1   283     -0.42923    1.21897
  1   284     -0.39616    1.05715
  1   285     -0.38078    0.98030


Fermi level: -0.38472

No gap

Forces in eV/Ang:
  0 Pd    0.18281    0.02199    0.45552
  1 Pd    0.15506    0.05896    0.29940
  2 Pd   -0.00682    0.01157    0.09883
  3 Pd    0.04011    0.16631   -0.07376
  4 Pd   -0.11149    0.12909   -0.25799
  5 Pd   -0.12519    0.08125   -0.40112
  6 Pd   -0.02265    0.32977   -0.07689
  7 Au   -0.27966    0.06786   -0.23300
  8 Pd    0.05495    0.18127   -0.22280
  9 Au    0.08538    0.07461   -0.22720
 10 Pd    0.13457    0.11548    0.07019
 11 Au    0.29657    0.01925   -0.13186
 12 Pd   -0.16500    0.32150    0.10731
 13 Pd   -0.04865   -0.08221    0.19294
 14 Pd   -0.14393    0.37579   -0.14860
 15 Au   -0.00375   -0.29110   -0.17767
 16 Pd    0.43469   -0.08264    0.09932
 17 Pd    0.34050   -0.21196    0.18424
 18 Pd   -0.22368    0.12936    0.26405
 19 Pd   -0.18372    0.18875    0.16804
 20 Au   -0.30814    0.15417    0.75492
 21 Au   -0.05476    0.12776    0.62471
 22 Pd    0.25041   -0.06395   -0.03290
 23 Pd    0.02264    0.01958   -0.39161
 24 Pd   -0.01699   -0.06054    0.27223
 25 Pd    0.00492   -0.15212   -0.10636
 26 Pd   -0.00140   -0.10213   -0.19735
 27 Pd   -0.10903   -0.28442   -0.36325
 28 Pd   -0.12946   -0.37188   -0.10711
 29 Pd    0.09778   -0.41492   -0.38979
 30 Pd    0.22769   -0.21262   -0.09657
 31 Au   -0.54074    0.04777   -0.12817
 32 Pd   -0.32766   -0.05885   -0.12894
 33 Au    0.52770   -0.10723    0.15136
 34 Pd    0.27649    0.02642    0.31313
 35 Pd   -0.26846    0.01780    0.18617
 36 Pd    0.17439   -0.06732    0.25352
 37 Pd   -0.23728   -0.10179   -0.59730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297930    0.002199   10.114566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089988    2.204108   10.098954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586718    4.031212   10.898122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796578    1.848474   10.880863    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268500    3.676595   11.681666    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472297    1.473600   11.667353    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969633    3.330295   12.519001    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149099    1.105892   12.503390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695479    2.949076   13.323635    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903689    0.740199   13.323195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395689    2.576129   14.172159    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617057    0.368294   14.151954    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057981    2.230362   14.995096    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274784   -0.008221   15.003659    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778174    1.869422   15.788731    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587025    4.000945   15.785824    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528285    1.457211   16.632748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313699    3.642491   16.641240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.154697    1.112042   17.468446    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953526    3.316193   17.458845    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864337    0.748154   18.336758    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684507    2.943726   18.323737    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.612441    0.359974   19.077202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384497    2.566539   19.041331    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867615    4.390370   10.096236    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664638    6.579424   10.058378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382093    6.218055   10.868504    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063578    5.833456   11.671140    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753785    5.458342   12.515979    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494595    5.087669   13.306935    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199834    4.741530   14.155483    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.610073    6.599413   14.971548    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836548    4.390539   14.971471    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.435003    6.217544   15.818727    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102131    5.864541   16.654129    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.739884    5.497310   17.460658    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502255    5.122429   18.286618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153337    4.752614   19.020761    ( 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 23:13:29  -118.228911  -1.17
iter:   2 23:14:12  -157.300822  -1.05  -1.72
iter:   3 23:14:55  -113.966009  -1.66  -1.36
iter:   4 23:15:38  -109.542192  -2.05  -1.89
iter:   5 23:16:21  -108.753751  -2.61  -2.16
iter:   6 23:17:05  -109.109308  -2.63  -2.33
iter:   7 23:17:49  -108.407462  -3.13  -2.20
iter:   8 23:18:33  -108.343868  -3.79  -2.57
iter:   9 23:19:17  -108.334567c -3.72  -2.70
iter:  10 23:20:00  -108.315541c -3.87  -2.75
iter:  11 23:20:44  -108.312642c -4.45  -2.90
iter:  12 23:21:27  -108.308154c -4.35  -2.97
iter:  13 23:22:12  -108.378951c -4.31  -3.09
iter:  14 23:22:55  -108.307007c -4.26  -2.73
iter:  15 23:23:40  -108.307031c -4.96  -3.31
iter:  16 23:24:24  -108.306158c -5.18  -3.40
iter:  17 23:25:08  -108.305951c -5.10  -3.53
iter:  18 23:25:52  -108.305553c -5.43  -3.64
iter:  19 23:26:36  -108.305806c -5.81  -3.74
iter:  20 23:27:20  -108.305229c -6.05  -3.74
iter:  21 23:28:04  -108.305375c -6.36  -3.82
iter:  22 23:28:48  -108.305201c -6.29  -3.93
iter:  23 23:29:32  -108.305121c -6.41  -4.04c
iter:  24 23:30:15  -108.305171c -6.74  -4.10c
iter:  25 23:30:59  -108.305168c -6.82  -4.19c
iter:  26 23:31:41  -108.305273c -6.73  -4.29c
iter:  27 23:32:24  -108.305152c -7.12  -4.39c
iter:  28 23:33:07  -108.305304c -6.91  -4.17c
iter:  29 23:33:51  -108.305247c -7.32  -4.45c
iter:  30 23:34:33  -108.305244c -7.43c -4.67c

Converged after 30 iterations.

Dipole moment: (-1.764092, -1.021182, 0.096784) |e|*Ang

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

Kinetic:       -180.092189
Potential:      +21.608014
External:        +0.000000
XC:             +53.957669
Entropy (-ST):   -2.054963
Local:           -2.751256
--------------------------
Free energy:   -109.332726
Extrapolated:  -108.305244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50453    1.49113
  0   283     -0.46199    1.31391
  0   284     -0.43026    1.16470
  0   285     -0.39823    1.00605

  1   282     -0.45834    1.29735
  1   283     -0.44152    1.21892
  1   284     -0.40520    1.04090
  1   285     -0.38034    0.91679


Fermi level: -0.39702

No gap

Forces in eV/Ang:
  0 Pd    0.10665   -0.02883    0.14628
  1 Pd    0.13094    0.05007    0.15023
  2 Pd    0.00793    0.00570   -0.12878
  3 Pd    0.02215    0.04659   -0.07767
  4 Pd   -0.04728    0.00620   -0.24253
  5 Pd   -0.11626    0.03184   -0.24315
  6 Pd   -0.09569   -0.05869    0.02560
  7 Au   -0.04305    0.01607    0.19882
  8 Pd    0.01740   -0.06072   -0.08717
  9 Au   -0.05790   -0.02155   -0.02087
 10 Pd    0.08735   -0.01000   -0.03023
 11 Au    0.03063   -0.00225   -0.06322
 12 Pd   -0.03017   -0.04811   -0.05798
 13 Pd   -0.05796   -0.02713   -0.06481
 14 Pd   -0.08644   -0.09474    0.13641
 15 Au    0.02340    0.12535    0.10882
 16 Pd    0.00489    0.00694   -0.00366
 17 Pd    0.02889    0.00765   -0.08567
 18 Pd    0.07538   -0.00099    0.25414
 19 Pd    0.09439   -0.02638    0.17581
 20 Au   -0.08437   -0.00974    0.21103
 21 Au   -0.09335    0.03297    0.24289
 22 Pd    0.09866    0.03577   -0.00146
 23 Pd   -0.01282   -0.00503   -0.10585
 24 Pd    0.01766   -0.05232    0.02613
 25 Pd    0.04275   -0.07660   -0.02470
 26 Pd   -0.00517    0.00807   -0.17719
 27 Pd   -0.14884   -0.07089   -0.19456
 28 Pd   -0.03320    0.09013   -0.03018
 29 Pd    0.08365    0.08984   -0.00155
 30 Pd   -0.00200    0.02262   -0.07327
 31 Au    0.16402    0.02089    0.09279
 32 Pd   -0.06170   -0.00898    0.02091
 33 Au   -0.15028    0.01952   -0.04907
 34 Pd    0.22942    0.04490    0.14776
 35 Pd    0.02705   -0.02832    0.06658
 36 Pd   -0.04457    0.01449   -0.01947
 37 Pd   -0.12009   -0.04503   -0.23099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313904   -0.000724   10.140474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108243    2.211083   10.122273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587507    4.032101   10.885077    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799938    1.857140   10.870390    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260824    3.679839   11.648423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456332    1.478890   11.631242    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958063    3.329912   12.520475    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138630    1.109087   12.521958    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698576    2.945556   13.309146    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898624    0.739151   13.316330    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408475    2.577222   14.170014    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.626413    0.368408   14.142027    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051250    2.231047   14.990450    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267094   -0.012982   14.999892    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765311    1.865746   15.801691    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589673    4.009835   15.795007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537345    1.456404   16.634263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323709    3.639240   16.634877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.159093    1.114454   17.503157    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.960913    3.316813   17.482572    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.848507    0.750033   18.376046    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.672582    2.950055   18.364186    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.628805    0.362884   19.076390    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383448    2.566336   19.021372    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869337    4.383103   10.104593    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669705    6.567545   10.053429    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381464    6.216998   10.844044    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.044140    5.819657   11.641420    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747395    5.461558   12.510376    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506233    5.090011   13.299141    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204049    4.740007   14.145077    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.618583    6.602776   14.979835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.822972    4.388346   14.971383    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.427836    6.217720   15.815978    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134211    5.870279   16.677428    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.737785    5.494364   17.472037    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500478    5.122799   18.289306    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134736    4.745389   18.982231    ( 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 23:35:39  -110.662132  -1.82
iter:   2 23:36:23  -117.531679  -1.77  -2.02
iter:   3 23:37:07  -109.856751  -2.18  -1.79
iter:   4 23:37:51  -108.564814  -2.90  -2.16
iter:   5 23:38:34  -108.516577  -3.25  -2.59
iter:   6 23:39:18  -108.428385c -3.64  -2.58
iter:   7 23:40:01  -108.413768c -4.33  -2.93
iter:   8 23:40:45  -108.409843c -4.23  -3.06
iter:   9 23:41:28  -108.410172c -4.71  -3.18
iter:  10 23:42:12  -108.411061c -5.00  -3.23
iter:  11 23:42:55  -108.407800c -5.17  -3.20
iter:  12 23:43:38  -108.406341c -4.75  -3.40
iter:  13 23:44:22  -108.406252c -5.54  -3.61
iter:  14 23:45:06  -108.405855c -5.56  -3.70
iter:  15 23:45:50  -108.405843c -5.64  -3.88
iter:  16 23:46:34  -108.405864c -6.23  -4.11c
iter:  17 23:47:17  -108.405747c -6.59  -4.18c
iter:  18 23:48:01  -108.405794c -6.67  -4.08c
iter:  19 23:48:44  -108.405743c -6.77  -4.38c
iter:  20 23:49:28  -108.405767c -7.14  -4.45c
iter:  21 23:50:12  -108.405803c -7.31  -4.56c
iter:  22 23:50:56  -108.405873c -7.33  -4.73c
iter:  23 23:51:40  -108.405884c -7.73c -5.01c

Converged after 23 iterations.

Dipole moment: (-2.757762, -0.733638, 0.059112) |e|*Ang

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

Kinetic:       -184.149098
Potential:      +24.920379
External:        +0.000000
XC:             +54.576063
Entropy (-ST):   -2.038243
Local:           -2.734107
--------------------------
Free energy:   -109.425006
Extrapolated:  -108.405884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51268    1.48287
  0   283     -0.47312    1.31753
  0   284     -0.44079    1.16572
  0   285     -0.40736    1.00011

  1   282     -0.46787    1.29374
  1   283     -0.45222    1.22071
  1   284     -0.41506    1.03856
  1   285     -0.38328    0.88027


Fermi level: -0.40734

No gap

Forces in eV/Ang:
  0 Pd    0.09785   -0.00449    0.04155
  1 Pd    0.06006   -0.02473    0.08211
  2 Pd    0.00894    0.03339   -0.10899
  3 Pd   -0.00064   -0.02056   -0.04859
  4 Pd   -0.05672   -0.05349   -0.15930
  5 Pd   -0.01484   -0.00024   -0.12544
  6 Pd   -0.02225   -0.05049    0.06145
  7 Au   -0.05604   -0.02018    0.08041
  8 Pd    0.01611   -0.01013    0.04359
  9 Au    0.01646   -0.02095   -0.00048
 10 Pd   -0.07181    0.04294   -0.04676
 11 Au   -0.04959    0.04934   -0.07080
 12 Pd    0.03855   -0.09638    0.05885
 13 Pd    0.03438   -0.03350    0.01773
 14 Pd    0.02609   -0.02555    0.11192
 15 Au   -0.05810   -0.04279    0.04797
 16 Pd   -0.08678    0.00659   -0.05359
 17 Pd    0.00545    0.03666   -0.17515
 18 Pd    0.11244   -0.01258    0.10669
 19 Pd    0.08435   -0.07680    0.08758
 20 Au    0.02642   -0.01889    0.14707
 21 Au   -0.04836   -0.01612    0.10523
 22 Pd    0.01097    0.03063   -0.03905
 23 Pd   -0.04542    0.01454   -0.00461
 24 Pd    0.03267   -0.02079   -0.02724
 25 Pd    0.02838   -0.00700    0.00474
 26 Pd   -0.03418    0.04401   -0.12622
 27 Pd   -0.09950   -0.01441   -0.09786
 28 Pd   -0.00985    0.06347    0.03817
 29 Pd    0.01674    0.06413   -0.01488
 30 Pd   -0.05669    0.07345   -0.03000
 31 Au    0.01992    0.01072    0.06690
 32 Pd    0.06824   -0.01443    0.03391
 33 Au    0.01358    0.06217    0.01054
 34 Pd    0.03811    0.06399   -0.00925
 35 Pd    0.09976   -0.03176    0.06402
 36 Pd   -0.08184    0.03433   -0.03656
 37 Pd   -0.06147   -0.01499   -0.03956

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338785   -0.002488   10.164177    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127835    2.211012   10.149366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589196    4.037928   10.863123    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801830    1.859778   10.857094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247047    3.674374   11.605131    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445293    1.482208   11.590307    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949057    3.325692   12.529952    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.121690    1.108141   12.540266    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703180    2.944538   13.306856    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899973    0.736255   13.310441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404471    2.585898   14.162484    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.626324    0.376505   14.124764    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052349    2.219941   14.998964    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268493   -0.021416   15.003315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761927    1.864546   15.823475    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.581619    4.003575   15.804613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532885    1.456095   16.627647    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333158    3.641044   16.606476    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176203    1.115096   17.538850    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975401    3.307188   17.509142    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.841874    0.749733   18.426074    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658897    2.951882   18.406550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.640911    0.368280   19.069446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376054    2.568782   19.006963    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875083    4.375812   10.107302    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676541    6.559265   10.050677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375749    6.222269   10.810673    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018321    5.807754   11.608185    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741407    5.468606   12.512617    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515296    5.096254   13.288605    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199695    4.748408   14.134483    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.619093    6.606560   14.992628    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.823743    4.384369   14.975171    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.433080    6.226361   15.818222    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.158005    5.883314   16.690206    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.749425    5.488221   17.489532    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488804    5.127596   18.287762    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113782    4.738543   18.951461    ( 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 23:52:47  -110.559378  -1.79
iter:   2 23:53:31  -115.289615  -1.84  -2.03
iter:   3 23:54:15  -110.407965  -2.18  -1.85
iter:   4 23:54:58  -108.572095  -2.99  -2.13
iter:   5 23:55:34  -108.515314  -3.39  -2.71
iter:   6 23:56:10  -108.484310c -3.88  -2.74
iter:   7 23:56:46  -108.475956c -4.14  -2.95
iter:   8 23:57:25  -108.476291c -4.32  -3.08
iter:   9 23:58:02  -108.472066c -4.79  -3.12
iter:  10 23:58:40  -108.471654c -5.06  -3.24
iter:  11 23:59:19  -108.469784c -4.80  -3.29
iter:  12 23:59:56  -108.469521c -5.33  -3.51
iter:  13 00:00:35  -108.469103c -5.56  -3.64
iter:  14 00:01:12  -108.469198c -5.46  -3.70
iter:  15 00:01:50  -108.468821c -6.14  -4.00c
iter:  16 00:02:28  -108.468969c -6.25  -4.03c
iter:  17 00:03:05  -108.469054c -6.54  -4.14c
iter:  18 00:03:42  -108.468990c -6.75  -4.15c
iter:  19 00:04:18  -108.469024c -6.69  -4.32c
iter:  20 00:04:55  -108.469030c -7.06  -4.43c
iter:  21 00:05:30  -108.469113c -7.28  -4.51c
iter:  22 00:06:06  -108.469045c -7.45c -4.60c

Converged after 22 iterations.

Dipole moment: (-2.734579, -0.242487, -0.000663) |e|*Ang

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

Kinetic:       -188.174421
Potential:      +28.196038
External:        +0.000000
XC:             +55.258745
Entropy (-ST):   -2.016304
Local:           -2.741255
--------------------------
Free energy:   -109.477197
Extrapolated:  -108.469045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52333    1.47236
  0   283     -0.48787    1.32374
  0   284     -0.45288    1.15951
  0   285     -0.42112    1.00209

  1   282     -0.48056    1.29064
  1   283     -0.46537    1.21969
  1   284     -0.42892    1.04108
  1   285     -0.39349    0.86476


Fermi level: -0.42070

No gap

Forces in eV/Ang:
  0 Pd    0.06070    0.00618   -0.08581
  1 Pd   -0.01215   -0.06630    0.00257
  2 Pd   -0.02684    0.01988   -0.02362
  3 Pd    0.01194   -0.02528    0.01538
  4 Pd   -0.02772   -0.05055   -0.03589
  5 Pd    0.03275   -0.01306   -0.01685
  6 Pd    0.02004    0.00140    0.07308
  7 Au   -0.01720   -0.00974    0.04282
  8 Pd   -0.01793    0.04088    0.01076
  9 Au    0.00717    0.00998    0.03618
 10 Pd   -0.06974    0.03329   -0.05488
 11 Au   -0.01942    0.02508   -0.05718
 12 Pd    0.04231   -0.03412    0.04895
 13 Pd   -0.01676    0.01302    0.03347
 14 Pd    0.03400   -0.04753    0.05610
 15 Au   -0.00210    0.01040    0.00977
 16 Pd   -0.00287    0.03064   -0.05452
 17 Pd   -0.02408    0.00984   -0.08228
 18 Pd    0.02243    0.02761   -0.00218
 19 Pd   -0.01180   -0.01133   -0.00127
 20 Au    0.08497   -0.02898    0.06605
 21 Au    0.01784   -0.02109    0.02982
 22 Pd   -0.03299    0.00643   -0.00407
 23 Pd   -0.03026    0.03866   -0.01154
 24 Pd    0.02602    0.00928   -0.01167
 25 Pd    0.00258    0.03969    0.03376
 26 Pd   -0.02358    0.03279   -0.04887
 27 Pd   -0.03102   -0.01481    0.02565
 28 Pd    0.00249   -0.00253    0.03209
 29 Pd   -0.04021    0.04036   -0.00541
 30 Pd   -0.01818    0.03112   -0.03369
 31 Au    0.05140   -0.03526    0.06789
 32 Pd    0.03979   -0.02788    0.05135
 33 Au   -0.02486    0.00231   -0.00686
 34 Pd   -0.02170   -0.00083   -0.07152
 35 Pd    0.06062   -0.01969    0.03776
 36 Pd   -0.04062   -0.00784   -0.05354
 37 Pd   -0.01157   -0.00308    0.03688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352568   -0.002301   10.161138    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131888    2.203643   10.157315    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586210    4.041482   10.855272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804080    1.858343   10.855506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240264    3.667780   11.589321    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445522    1.481872   11.576673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948720    3.325718   12.540638    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.115080    1.107257   12.550297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702153    2.949384   13.305779    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900663    0.737035   13.312795    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396822    2.591798   14.154295    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625481    0.381005   14.113447    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056739    2.214520   15.006120    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265677   -0.021868   15.007960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763889    1.858682   15.835244    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.580328    4.004333   15.808134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533599    1.459620   16.620120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333454    3.641819   16.591173    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181906    1.119143   17.548850    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976822    3.304603   17.516340    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.849018    0.746564   18.448317    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657419    2.950502   18.422924    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.641095    0.370183   19.067648    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370993    2.574010   19.000198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879431    4.374837   10.107728    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678569    6.561227   10.053677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371801    6.226916   10.795979    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007818    5.801882   11.601900    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739778    5.469151   12.516154    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513274    5.101830   13.284622    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197602    4.753111   14.127195    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625580    6.603259   15.003894    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.826699    4.379891   14.981947    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.430973    6.227897   15.817694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.163345    5.886049   16.686602    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758167    5.484458   17.498729    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481938    5.127329   18.281599    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106366    4.736033   18.945563    ( 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 00:07:00  -108.698436  -2.58
iter:   2 00:07:38  -108.660532  -2.95  -2.54
iter:   3 00:08:13  -108.764041c -3.42  -2.60
iter:   4 00:08:49  -108.495239c -3.91  -2.47
iter:   5 00:09:32  -108.491262c -4.61  -3.16
iter:   6 00:10:13  -108.487812c -4.58  -3.24
iter:   7 00:10:55  -108.486792c -4.97  -3.43
iter:   8 00:11:37  -108.486398c -5.39  -3.54
iter:   9 00:12:18  -108.486350c -5.41  -3.66
iter:  10 00:13:00  -108.486108c -5.68  -3.86
iter:  11 00:13:43  -108.486234c -5.94  -3.66
iter:  12 00:14:27  -108.486153c -6.33  -4.00
iter:  13 00:15:09  -108.485977c -6.46  -4.06c
iter:  14 00:15:52  -108.486015c -6.34  -4.19c
iter:  15 00:16:35  -108.485984c -6.69  -4.41c
iter:  16 00:17:18  -108.485900c -7.15  -4.46c
iter:  17 00:18:04  -108.485976c -7.42c -4.57c

Converged after 17 iterations.

Dipole moment: (-2.853504, -0.175837, -0.007088) |e|*Ang

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

Kinetic:       -189.593186
Potential:      +29.355811
External:        +0.000000
XC:             +55.487835
Entropy (-ST):   -2.009617
Local:           -2.731628
--------------------------
Free energy:   -109.490784
Extrapolated:  -108.485976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52757    1.46775
  0   283     -0.49369    1.32551
  0   284     -0.45690    1.15263
  0   285     -0.42601    0.99941

  1   282     -0.48787    1.29924
  1   283     -0.46965    1.21421
  1   284     -0.43516    1.04511
  1   285     -0.39819    0.86120


Fermi level: -0.42613

No gap

Forces in eV/Ang:
  0 Pd    0.02427    0.00263   -0.05373
  1 Pd   -0.01013   -0.03605   -0.00165
  2 Pd   -0.01395    0.00529   -0.00398
  3 Pd    0.00503   -0.00755    0.01941
  4 Pd   -0.01098   -0.02026   -0.00760
  5 Pd    0.03487   -0.01720   -0.01139
  6 Pd    0.00749   -0.00650    0.00918
  7 Au   -0.00250   -0.02135   -0.00034
  8 Pd   -0.01604    0.01927    0.00437
  9 Au   -0.00521    0.01573    0.03791
 10 Pd   -0.02535    0.02591   -0.04579
 11 Au   -0.01662    0.01119   -0.02938
 12 Pd    0.00682   -0.01582    0.02256
 13 Pd    0.01879    0.01203    0.02114
 14 Pd    0.04022   -0.01644    0.03144
 15 Au   -0.00707   -0.02352   -0.00855
 16 Pd   -0.00150    0.00826   -0.02426
 17 Pd   -0.00656    0.01430   -0.01981
 18 Pd    0.01492    0.00851   -0.01568
 19 Pd   -0.01758    0.00328   -0.00672
 20 Au    0.03584   -0.00083    0.02164
 21 Au    0.00829   -0.00929   -0.00794
 22 Pd   -0.00360   -0.01930   -0.00755
 23 Pd   -0.00599    0.02562   -0.01352
 24 Pd   -0.00436    0.00087    0.00148
 25 Pd   -0.00317    0.03212    0.03245
 26 Pd   -0.00796    0.00446   -0.01924
 27 Pd    0.01946    0.00061   -0.00462
 28 Pd   -0.00690    0.01275    0.03118
 29 Pd   -0.02109    0.02418   -0.02694
 30 Pd   -0.01509    0.00138   -0.02010
 31 Au   -0.01291   -0.01216    0.03420
 32 Pd    0.01790   -0.00840    0.04262
 33 Au    0.02432    0.00441   -0.02102
 34 Pd   -0.03480   -0.01670   -0.03760
 35 Pd   -0.00681    0.00089    0.02238
 36 Pd    0.01063   -0.02262   -0.01928
 37 Pd   -0.00174    0.00699    0.01134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361208   -0.002120   10.154394    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133008    2.196858   10.161100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583481    4.043358   10.851213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805643    1.857393   10.857007    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236147    3.663103   11.581082    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449490    1.479618   11.568388    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948762    3.324400   12.545094    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.112121    1.104017   12.554662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699793    2.953078   13.305268    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899689    0.739372   13.318569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391804    2.597330   14.145054    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623229    0.383990   14.105231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058552    2.210355   15.011085    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267284   -0.020660   15.011956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769493    1.854202   15.844396    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.578950    4.001715   15.808742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533763    1.461739   16.614489    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333215    3.644106   16.583119    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186424    1.121521   17.552082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975551    3.304116   17.519292    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.855134    0.745644   18.460484    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657179    2.949157   18.429212    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.641827    0.368178   19.065880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368558    2.579165   18.995055    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880155    4.374095   10.108494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679116    6.565591   10.058924    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369443    6.228883   10.787087    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006180    5.799464   11.597077    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737858    5.471829   12.521419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510568    5.107437   13.279122    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194857    4.754756   14.121475    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626304    6.600899   15.012784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.829429    4.377306   14.990162    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.433289    6.229229   15.814200    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.162094    5.884945   16.681778    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.759703    5.483276   17.505435    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481249    5.124095   18.277138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102635    4.735851   18.942825    ( 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 00:19:09  -108.635398  -2.95
iter:   2 00:19:54  -111.081911  -2.71  -2.60
iter:   3 00:20:36  -108.557095  -3.11  -2.03
iter:   4 00:21:20  -108.498452  -3.91  -2.85
iter:   5 00:22:05  -108.494379c -4.51  -3.27
iter:   6 00:22:51  -108.493557c -5.21  -3.43
iter:   7 00:23:31  -108.492358c -5.12  -3.52
iter:   8 00:24:10  -108.492080c -5.62  -3.74
iter:   9 00:24:56  -108.492658c -5.76  -3.85
iter:  10 00:25:40  -108.491696c -6.05  -3.85
iter:  11 00:26:24  -108.491884c -6.31  -4.01c
iter:  12 00:27:09  -108.491875c -6.71  -4.24c
iter:  13 00:27:53  -108.491903c -6.70  -4.30c
iter:  14 00:28:36  -108.491917c -6.84  -4.48c
iter:  15 00:29:19  -108.491887c -7.32  -4.64c
iter:  16 00:30:03  -108.491933c -7.64c -4.67c

Converged after 16 iterations.

Dipole moment: (-2.669937, -0.180482, -0.007290) |e|*Ang

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

Kinetic:       -190.170268
Potential:      +29.831524
External:        +0.000000
XC:             +55.584334
Entropy (-ST):   -2.007823
Local:           -2.733612
--------------------------
Free energy:   -109.495845
Extrapolated:  -108.491933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52912    1.46408
  0   283     -0.49585    1.32406
  0   284     -0.45789    1.14533
  0   285     -0.42836    0.99872

  1   282     -0.49222    1.30770
  1   283     -0.47074    1.20755
  1   284     -0.43835    1.04859
  1   285     -0.40020    0.85886


Fermi level: -0.42862

No gap

Forces in eV/Ang:
  0 Pd    0.00541   -0.00350   -0.02633
  1 Pd   -0.00524   -0.00600   -0.00215
  2 Pd   -0.00938   -0.00211    0.00758
  3 Pd    0.00335    0.00321    0.01937
  4 Pd    0.00711    0.00694    0.00191
  5 Pd    0.01358   -0.00975   -0.00904
  6 Pd   -0.00383    0.00645   -0.00540
  7 Au    0.00077   -0.00839   -0.01782
  8 Pd   -0.00791    0.01095   -0.00027
  9 Au   -0.00884    0.01621    0.03102
 10 Pd    0.00139    0.00640   -0.01748
 11 Au    0.01947    0.00191   -0.01349
 12 Pd   -0.00471    0.01210    0.00785
 13 Pd   -0.00787    0.00482    0.00642
 14 Pd    0.00450   -0.00218    0.01173
 15 Au    0.00640   -0.00346   -0.01728
 16 Pd    0.02031   -0.00518   -0.00282
 17 Pd   -0.00125   -0.00399   -0.00071
 18 Pd   -0.00703    0.00097   -0.00341
 19 Pd   -0.00518   -0.00195    0.00259
 20 Au   -0.00092    0.00460    0.00065
 21 Au   -0.00306   -0.00004   -0.01293
 22 Pd    0.01092   -0.00690   -0.01011
 23 Pd    0.00676   -0.00462   -0.01154
 24 Pd   -0.00969   -0.00151    0.01347
 25 Pd   -0.00528    0.00784    0.02787
 26 Pd    0.00492   -0.00810    0.00363
 27 Pd    0.01776    0.00034   -0.00764
 28 Pd   -0.01179   -0.00655    0.01974
 29 Pd   -0.01271    0.00510   -0.01648
 30 Pd    0.01390   -0.00548   -0.01681
 31 Au   -0.00762   -0.00263    0.02316
 32 Pd   -0.01568   -0.00970    0.01309
 33 Au    0.01471   -0.00792   -0.01990
 34 Pd   -0.01427   -0.00551   -0.01456
 35 Pd   -0.02403    0.00967    0.02154
 36 Pd    0.00968   -0.00677   -0.00988
 37 Pd    0.01322    0.00775    0.00760

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.587    18.587   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.404    86.404   1.4% ||
Hamiltonian:                                13.409     0.073   0.0% |
 Atomic:                                     3.604     2.749   0.0% |
  XC Correction:                             0.855     0.855   0.0% |
 Calculate atomic Hamiltonians:              5.909     5.909   0.1% |
 Communicate:                                0.138     0.138   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 3.643     3.643   0.1% |
LCAO initialization:                        53.848     0.384   0.0% |
 LCAO eigensolver:                           4.177     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.241     0.241   0.0% |
  Potential matrix:                          3.838     3.838   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              48.274    48.274   0.8% |
 Set positions (LCAO WFS):                   1.012     0.209   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.535     0.535   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.596     0.596   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5870.552   583.062   9.6% |---|
 Davidson:                                4494.950   872.527  14.4% |-----|
  Apply H:                                 465.456   454.541   7.5% |--|
   HMM T:                                   10.916    10.916   0.2% |
  Subspace diag:                           777.125     0.040   0.0% |
   calc_h_matrix:                          576.049   116.763   1.9% ||
    Apply H:                               459.285   447.715   7.4% |--|
     HMM T:                                 11.570    11.570   0.2% |
   diagonalize:                             14.612    14.612   0.2% |
   rotate_psi:                             186.424   186.424   3.1% ||
  calc. matrices:                         1648.457   704.277  11.6% |----|
   Apply H:                                944.180   921.318  15.2% |-----|
    HMM T:                                  22.862    22.862   0.4% |
  diagonalize:                             377.863   377.863   6.2% |-|
  rotate_psi:                              353.521   353.521   5.8% |-|
 Density:                                  468.261     0.008   0.0% |
  Atomic density matrices:                   1.516     1.516   0.0% |
  Mix:                                     175.628   175.628   2.9% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          291.000   290.992   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              308.713     1.530   0.0% |
  Atomic:                                   83.137    63.397   1.0% |
   XC Correction:                           19.740    19.740   0.3% |
  Calculate atomic Hamiltonians:           136.930   136.930   2.3% ||
  Communicate:                               3.558     3.558   0.1% |
  Poisson:                                   0.893     0.893   0.0% |
  XC 3D grid:                               82.666    82.666   1.4% ||
 Orthonormalize:                            15.565     0.003   0.0% |
  calc_s_matrix:                             2.286     2.286   0.0% |
  inverse-cholesky:                          0.226     0.226   0.0% |
  projections:                               9.110     9.110   0.2% |
  rotate_psi_s:                              3.941     3.941   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.925    28.925   0.5% |
-------------------------------------------------------------------
Total:                                              6072.349 100.0%

Memory usage: 892.53 MiB
Date: Mon Mar 27 00:30:19 2023
