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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 06:04:26 2023
Arch:   x86_64
Pid:    95915
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: -8387214.729386

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: 173.82 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Au     Au      Pd     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Au             Au          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 Pd     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 06:06:11  -144.460514
iter:   2 06:06:46  -135.133911  -1.33  -1.21
iter:   3 06:07:21  -137.933463  -1.49  -1.27
iter:   4 06:07:56  -152.316780  -1.02  -1.27
iter:   5 06:08:31  -131.666651  -0.64  -1.26
iter:   6 06:09:05  -119.971197  -1.62  -1.66
iter:   7 06:09:41  -115.207630  -1.68  -1.79
iter:   8 06:10:17  -114.631259  -2.34  -1.79
iter:   9 06:10:52  -113.055916  -2.30  -1.88
iter:  10 06:11:30  -112.293471  -2.15  -1.97
iter:  11 06:12:06  -112.075445  -3.03  -2.11
iter:  12 06:12:42  -111.897142  -3.05  -2.14
iter:  13 06:13:18  -111.843534c -3.18  -2.23
iter:  14 06:13:53  -112.026024c -2.93  -2.30
iter:  15 06:14:29  -111.718297  -3.47  -2.25
iter:  16 06:15:04  -111.908292  -3.50  -2.45
iter:  17 06:15:40  -111.668939c -3.71  -2.38
iter:  18 06:16:16  -111.642408c -3.81  -2.59
iter:  19 06:16:53  -111.630146c -3.88  -2.77
iter:  20 06:17:30  -111.624525c -4.44  -2.98
iter:  21 06:18:05  -111.625389c -4.35  -3.03
iter:  22 06:18:41  -111.621487c -4.35  -3.12
iter:  23 06:19:17  -111.619096c -4.96  -3.19
iter:  24 06:19:54  -111.617211c -5.22  -3.37
iter:  25 06:20:29  -111.617351c -5.77  -3.51
iter:  26 06:21:05  -111.617088c -5.78  -3.56
iter:  27 06:21:42  -111.617504c -6.00  -3.56
iter:  28 06:22:19  -111.617051c -6.19  -3.67
iter:  29 06:22:55  -111.616963c -5.95  -3.72
iter:  30 06:23:30  -111.616597c -6.18  -3.86
iter:  31 06:24:06  -111.616548c -6.35  -3.97
iter:  32 06:24:42  -111.616465c -6.80  -4.09c
iter:  33 06:25:19  -111.616876c -6.64  -4.14c
iter:  34 06:25:54  -111.616388c -7.02  -4.02c
iter:  35 06:26:31  -111.616507c -7.42c -4.19c

Converged after 35 iterations.

Dipole moment: (-1.695927, -1.197714, 0.123435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -178.771068
Potential:      +15.326983
External:        +0.000000
XC:             +55.697528
Entropy (-ST):   -2.131575
Local:           -2.804163
--------------------------
Free energy:   -112.682295
Extrapolated:  -111.616507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38113    1.45376
  0   291     -0.35133    1.32785
  0   292     -0.31343    1.14979
  0   293     -0.29120    1.03973

  1   290     -0.35328    1.33652
  1   291     -0.32870    1.22340
  1   292     -0.29401    1.05377
  1   293     -0.26707    0.91929


Fermi level: -0.28325

No gap

Forces in eV/Ang:
  0 Pd    0.26939    0.09404    0.61017
  1 Pd    0.09697   -0.00774    0.44875
  2 Pd    0.17733    0.03531   -0.14484
  3 Pd   -0.02141    0.06411   -0.19017
  4 Pd   -0.04052    0.00100   -0.21392
  5 Pd    0.07338   -0.08255   -0.35150
  6 Pd   -0.39524    0.04009   -0.15446
  7 Pd   -0.25758    0.24335   -0.35801
  8 Au    0.18417   -0.15093   -0.14608
  9 Au    0.04509   -0.01444   -0.01035
 10 Pd    0.22742    0.04559   -0.04071
 11 Pd    0.08321   -0.20309    0.07647
 12 Pd   -0.05863    0.22699    0.07564
 13 Au   -0.16211    0.12397    0.14362
 14 Pd   -0.23691   -0.18418    0.10342
 15 Au    0.13480    0.24581   -0.03626
 16 Pd    0.10167   -0.19927   -0.34190
 17 Pd    0.33415    0.02323   -0.06685
 18 Pd    0.34255    0.03904    0.26064
 19 Pd   -0.09024    0.02923    0.16095
 20 Pd   -0.18727   -0.10081   -0.06076
 21 Au   -0.47997    0.18363    0.48255
 22 Au   -0.15011   -0.22967    0.46782
 23 Au    0.38604    0.18888    0.35020
 24 Pd   -0.08344   -0.07522    0.10713
 25 Pd   -0.05673   -0.00229   -0.17606
 26 Pd    0.08092   -0.04860   -0.06746
 27 Pd   -0.35150   -0.11806   -0.45268
 28 Au   -0.09269   -0.08775   -0.23405
 29 Pd    0.42801   -0.02515   -0.05925
 30 Pd   -0.08081   -0.10765    0.02903
 31 Pd    0.08832    0.16916    0.27520
 32 Pd   -0.29342   -0.07638    0.19717
 33 Pd    0.02014    0.02128   -0.21317
 34 Pd    0.15808   -0.23600    0.10844
 35 Pd   -0.11198    0.19067    0.27652
 36 Pd    0.03748    0.15478    0.02249
 37 Pd   -0.01114   -0.00736   -0.39514
 38 Pd   -0.10403   -0.17185   -0.53649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306588    0.009404   10.130031    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084178    2.197438   10.113889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605133    4.033586   10.873755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790426    1.838255   10.869223    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275597    3.663787   11.686073    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492154    1.457220   11.672314    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932374    3.301327   12.511244    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151307    1.123441   12.490889    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708401    2.915856   13.331306    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899660    0.731293   13.344880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404974    2.569140   14.161069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595721    0.346060   14.172787    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068619    2.220911   14.991930    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263438    0.012397   14.998727    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768876    1.813425   15.813933    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600880    4.054636   15.799965    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494983    1.445548   16.588625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313064    3.666010   16.616131    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211321    1.103010   17.468105    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962873    3.300241   17.458136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876424    0.722657   18.255191    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641987    2.949313   18.309521    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572389    0.343401   19.127274    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.420837    2.583469   19.115512    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860970    4.388902   10.079727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658473    6.594407   10.051408    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390324    6.223407   10.881494    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039332    5.850092   11.662196    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757462    5.486755   12.503284    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.527617    5.126646   13.339990    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168984    4.752028   14.168044    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672978    6.611552   15.011885    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839972    4.388786   15.004082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384247    6.230396   15.782274    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090289    5.838299   16.633660    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755533    5.514597   17.469693    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488564    5.144639   18.263515    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175951    4.762057   19.040977    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.961494    6.943820   19.026842    ( 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 06:27:40  -119.327291  -1.36
iter:   2 06:28:18  -156.703428  -1.11  -1.78
iter:   3 06:28:56  -116.444978  -1.67  -1.41
iter:   4 06:29:35  -112.755072  -2.14  -1.96
iter:   5 06:30:13  -112.220789  -2.86  -2.27
iter:   6 06:30:50  -112.212545  -2.84  -2.42
iter:   7 06:31:28  -112.099020c -3.25  -2.39
iter:   8 06:32:06  -111.948975c -3.96  -2.49
iter:   9 06:32:45  -111.936033c -3.86  -2.74
iter:  10 06:33:23  -111.921435c -3.83  -2.81
iter:  11 06:33:59  -111.919245c -4.55  -2.98
iter:  12 06:34:32  -111.917521c -4.69  -3.04
iter:  13 06:35:05  -111.942810c -4.69  -3.08
iter:  14 06:35:38  -111.915230c -4.37  -2.93
iter:  15 06:36:11  -111.915559c -4.96  -3.33
iter:  16 06:36:44  -111.915185c -5.25  -3.47
iter:  17 06:37:15  -111.915252c -5.23  -3.58
iter:  18 06:37:46  -111.914727c -5.55  -3.62
iter:  19 06:38:19  -111.914171c -5.77  -3.73
iter:  20 06:38:52  -111.915120c -6.20  -3.82
iter:  21 06:39:25  -111.914113c -6.06  -3.74
iter:  22 06:39:58  -111.914083c -6.34  -3.99
iter:  23 06:40:31  -111.914001c -6.45  -4.08c
iter:  24 06:41:04  -111.913986c -6.69  -4.17c
iter:  25 06:41:38  -111.914068c -6.82  -4.17c
iter:  26 06:42:11  -111.914155c -6.89  -4.36c
iter:  27 06:42:44  -111.914057c -7.31  -4.57c
iter:  28 06:43:17  -111.914215c -7.19  -4.55c
iter:  29 06:43:59  -111.914147c -7.65c -4.62c

Converged after 29 iterations.

Dipole moment: (-2.626174, -1.451803, 0.142814) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.107996
Potential:      +23.369030
External:        +0.000000
XC:             +56.719914
Entropy (-ST):   -2.125471
Local:           -2.832359
--------------------------
Free energy:   -112.976882
Extrapolated:  -111.914147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39405    1.44513
  0   291     -0.36870    1.33802
  0   292     -0.33179    1.16574
  0   293     -0.30484    1.03253

  1   290     -0.37050    1.34593
  1   291     -0.33585    1.18542
  1   292     -0.30637    1.04019
  1   293     -0.28293    0.92314


Fermi level: -0.29833

No gap

Forces in eV/Ang:
  0 Pd    0.15877    0.01584    0.21816
  1 Pd    0.08009    0.02468    0.11873
  2 Pd    0.09819    0.03110   -0.10480
  3 Pd    0.02761    0.02758   -0.07843
  4 Pd   -0.11332    0.02093   -0.21460
  5 Pd   -0.07729   -0.00245   -0.21018
  6 Pd   -0.06182    0.03896    0.08320
  7 Pd   -0.07893   -0.01746    0.13675
  8 Au    0.04726   -0.00678   -0.01123
  9 Au   -0.10306   -0.02204   -0.05318
 10 Pd    0.03942    0.01139   -0.07671
 11 Pd    0.04992   -0.01364   -0.10590
 12 Pd    0.00120   -0.04183   -0.04160
 13 Au    0.17256   -0.08559   -0.11497
 14 Pd    0.03526    0.09380    0.07982
 15 Au   -0.07277   -0.07553    0.10057
 16 Pd   -0.07597    0.10652    0.22803
 17 Pd   -0.00679   -0.06226    0.00978
 18 Pd    0.08181    0.09362    0.12743
 19 Pd    0.02610   -0.02058    0.18553
 20 Pd    0.01578   -0.03852    0.10219
 21 Au    0.00401   -0.00873    0.21420
 22 Au   -0.07941    0.18355    0.08430
 23 Au   -0.00252    0.01178    0.01770
 24 Pd   -0.02814   -0.08087   -0.00068
 25 Pd    0.07472   -0.02605   -0.06196
 26 Pd   -0.03159    0.03366   -0.11713
 27 Pd   -0.16849   -0.06657   -0.13295
 28 Au   -0.07167    0.04328    0.09815
 29 Pd    0.03227   -0.02873   -0.10951
 30 Pd    0.04860    0.01498   -0.05128
 31 Pd   -0.11738   -0.03459   -0.06937
 32 Pd    0.04748   -0.02656   -0.02508
 33 Pd    0.12335    0.06162    0.05023
 34 Pd    0.00443    0.02865   -0.05179
 35 Pd    0.03760   -0.01492    0.16918
 36 Pd   -0.06036   -0.04555   -0.01504
 37 Pd    0.02394   -0.03886   -0.13219
 38 Pd   -0.07811   -0.08739   -0.25364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330734    0.013272   10.168422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095513    2.200114   10.137317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620299    4.037937   10.858534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793143    1.842825   10.856056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261660    3.666220   11.656699    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484843    1.455144   11.640462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916666    3.306688   12.517476    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136617    1.126715   12.498869    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717847    2.911796   13.326840    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888764    0.728440   13.338528    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414456    2.571442   14.151345    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603281    0.340078   14.162246    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067484    2.221021   14.988779    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279800    0.005227   14.988599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767793    1.820234   15.825377    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595423    4.051272   15.810766    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488438    1.453494   16.607474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319540    3.659341   16.615806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228188    1.114646   17.488450    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963921    3.298504   17.483010    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874175    0.716029   18.265646    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.632024    2.952295   18.344683    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.559978    0.359562   19.147148    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.428932    2.588929   19.125158    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855915    4.377950   10.081976    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665851    6.591356   10.040443    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388442    6.226230   10.866532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012283    5.839857   11.637044    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747191    5.489836   12.509510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.540632    5.122789   13.326085    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172829    4.751416   14.162765    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661372    6.611241   15.009869    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839070    4.384066   15.005475    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398898    6.237958   15.783432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094233    5.836475   16.630047    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757434    5.517019   17.495194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482422    5.142752   18.262271    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.178468    4.757419   19.017164    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950234    6.930018   18.985964    ( 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 06:45:04  -113.805075  -1.88
iter:   2 06:45:47  -116.529992  -1.96  -2.07
iter:   3 06:46:30  -114.114644  -2.30  -1.96
iter:   4 06:47:14  -112.083319  -3.08  -2.07
iter:   5 06:47:58  -112.076134  -3.44  -2.74
iter:   6 06:48:41  -112.015496c -3.97  -2.68
iter:   7 06:49:25  -112.023498c -4.21  -2.98
iter:   8 06:50:07  -112.007268c -4.42  -2.96
iter:   9 06:50:52  -112.005582c -4.72  -3.17
iter:  10 06:51:35  -112.004313c -4.99  -3.28
iter:  11 06:52:19  -112.004467c -4.94  -3.45
iter:  12 06:53:01  -112.003820c -5.55  -3.61
iter:  13 06:53:44  -112.005017c -5.64  -3.67
iter:  14 06:54:27  -112.003330c -5.87  -3.69
iter:  15 06:55:09  -112.003516c -5.79  -3.81
iter:  16 06:55:50  -112.003641c -6.27  -4.06c
iter:  17 06:56:32  -112.003528c -6.60  -4.07c
iter:  18 06:57:15  -112.003579c -6.74  -4.18c
iter:  19 06:57:56  -112.003457c -6.73  -4.21c
iter:  20 06:58:38  -112.003607c -7.21  -4.41c
iter:  21 06:59:20  -112.003416c -7.10  -4.39c
iter:  22 07:00:04  -112.003488c -7.31  -4.55c
iter:  23 07:00:46  -112.003440c -7.51c -4.79c

Converged after 23 iterations.

Dipole moment: (-2.313111, -0.797572, 0.064041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.144160
Potential:      +25.821382
External:        +0.000000
XC:             +57.189038
Entropy (-ST):   -2.109394
Local:           -2.815002
--------------------------
Free energy:   -113.058137
Extrapolated:  -112.003440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40098    1.43256
  0   291     -0.37960    1.34181
  0   292     -0.34258    1.16940
  0   293     -0.31444    1.03034

  1   290     -0.38343    1.35863
  1   291     -0.34070    1.16027
  1   292     -0.31133    1.01479
  1   293     -0.29038    0.91031


Fermi level: -0.30837

No gap

Forces in eV/Ang:
  0 Pd    0.10835   -0.01877    0.02334
  1 Pd    0.04589   -0.00010    0.03841
  2 Pd   -0.03780    0.03496   -0.05950
  3 Pd    0.03249    0.02681    0.00224
  4 Pd   -0.05602   -0.02921   -0.14790
  5 Pd   -0.07735    0.02706   -0.11656
  6 Pd    0.03825    0.02180    0.08580
  7 Pd   -0.01717   -0.01429    0.14995
  8 Au   -0.00797    0.00160   -0.02241
  9 Au    0.00435    0.02349   -0.02559
 10 Pd   -0.05261   -0.01106   -0.00194
 11 Pd    0.03543    0.06809   -0.04370
 12 Pd    0.03514   -0.03723    0.03344
 13 Au   -0.05876    0.03143    0.04013
 14 Pd    0.02129    0.02656    0.03399
 15 Au   -0.01493   -0.01604    0.02436
 16 Pd    0.03532    0.03376    0.09475
 17 Pd   -0.05914   -0.03960   -0.04515
 18 Pd    0.00662    0.05067   -0.01742
 19 Pd    0.06893   -0.00840    0.08374
 20 Pd    0.05033   -0.03101    0.06313
 21 Au    0.03098    0.00550    0.15022
 22 Au   -0.05634    0.08585    0.03984
 23 Au   -0.04967    0.00410    0.00142
 24 Pd    0.03060   -0.02428    0.03216
 25 Pd    0.07063   -0.04079    0.01822
 26 Pd   -0.08008    0.06673   -0.11871
 27 Pd   -0.06244   -0.05726   -0.02574
 28 Au    0.00691   -0.06134   -0.05279
 29 Pd   -0.05631    0.00669   -0.01231
 30 Pd    0.01895    0.03623   -0.03311
 31 Pd    0.03232   -0.05443    0.00930
 32 Pd    0.06184   -0.04451    0.03096
 33 Pd    0.01757   -0.00036    0.02959
 34 Pd   -0.01730    0.06020   -0.15824
 35 Pd    0.05527   -0.07519    0.04577
 36 Pd    0.00144   -0.03171   -0.00816
 37 Pd   -0.02433    0.01829   -0.03975
 38 Pd   -0.08030   -0.02892   -0.05200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358109    0.012950   10.192254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107339    2.201006   10.156148    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622247    4.044968   10.842811    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798629    1.849054   10.849562    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247990    3.662897   11.622242    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471702    1.457447   11.608210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.912336    3.312235   12.530606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126056    1.128363   12.519835    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722076    2.908974   13.320440    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885840    0.730641   13.332372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412680    2.571159   14.147058    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612059    0.345637   14.152818    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071550    2.218011   14.993239    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275652    0.008412   14.992157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768033    1.824691   15.835586    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592639    4.050245   15.817903    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492188    1.459258   16.624620    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316810    3.651387   16.608458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238901    1.126678   17.496119    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973357    3.296948   17.505971    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878703    0.708054   18.278016    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.627885    2.956086   18.384382    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545694    0.375586   19.165072    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.428706    2.593484   19.132533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857621    4.369619   10.088568    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678214    6.584300   10.037223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376985    6.236434   10.843127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.989640    5.826572   11.619372    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743447    5.481184   12.501748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.541692    5.122077   13.318563    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176157    4.755327   14.156323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662682    6.604988   15.013311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844665    4.375092   15.012506    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407052    6.240914   15.785946    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094814    5.842086   16.606918    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764983    5.508991   17.514079    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480753    5.139061   18.260863    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175757    4.758281   18.998549    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.933380    6.918968   18.957825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:01:47  -113.233508  -2.02
iter:   2 07:02:27  -119.136876  -2.01  -2.17
iter:   3 07:03:10  -112.843247  -2.34  -1.85
iter:   4 07:03:52  -112.100629  -3.15  -2.32
iter:   5 07:04:33  -112.109978  -3.57  -2.82
iter:   6 07:05:15  -112.058734c -4.16  -2.73
iter:   7 07:05:58  -112.054273c -4.48  -3.06
iter:   8 07:06:42  -112.052117c -4.49  -3.16
iter:   9 07:07:23  -112.052952c -4.99  -3.30
iter:  10 07:08:04  -112.053925c -5.08  -3.34
iter:  11 07:08:46  -112.050114c -5.07  -3.27
iter:  12 07:09:29  -112.049766c -5.26  -3.61
iter:  13 07:10:11  -112.050033c -5.83  -3.68
iter:  14 07:10:52  -112.049729c -5.93  -3.80
iter:  15 07:11:32  -112.049692c -5.71  -3.89
iter:  16 07:12:14  -112.050397c -6.33  -3.99
iter:  17 07:12:58  -112.049696c -6.52  -3.86
iter:  18 07:13:39  -112.049710c -6.72  -4.10c
iter:  19 07:14:21  -112.049527c -6.61  -4.16c
iter:  20 07:15:03  -112.049584c -7.06  -4.22c
iter:  21 07:15:45  -112.049586c -7.02  -4.29c
iter:  22 07:16:26  -112.049518c -7.15  -4.38c
iter:  23 07:17:06  -112.049770c -6.90  -4.22c
iter:  24 07:17:44  -112.049683c -7.56c -4.57c

Converged after 24 iterations.

Dipole moment: (-2.656802, -0.433471, 0.021973) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.709586
Potential:      +27.915137
External:        +0.000000
XC:             +57.603223
Entropy (-ST):   -2.092686
Local:           -2.812114
--------------------------
Free energy:   -113.096026
Extrapolated:  -112.049683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41054    1.42575
  0   291     -0.39058    1.34072
  0   292     -0.35351    1.16795
  0   293     -0.32696    1.03676

  1   290     -0.39635    1.36594
  1   291     -0.34905    1.14618
  1   292     -0.31977    1.00083
  1   293     -0.29859    0.89535


Fermi level: -0.31960

No gap

Forces in eV/Ang:
  0 Pd    0.04904   -0.02058   -0.05655
  1 Pd    0.01550   -0.03161    0.00901
  2 Pd   -0.05434    0.00178   -0.04212
  3 Pd    0.00620    0.01103    0.00697
  4 Pd   -0.01568   -0.03877   -0.03947
  5 Pd    0.00805    0.00843   -0.04318
  6 Pd    0.02568   -0.01300    0.05395
  7 Pd    0.00911   -0.01585    0.07661
  8 Au   -0.01255    0.02050    0.00651
  9 Au    0.02273   -0.00043    0.03104
 10 Pd   -0.06019    0.03521   -0.00869
 11 Pd   -0.03601    0.05049   -0.02712
 12 Pd    0.02496   -0.02172    0.05178
 13 Au    0.01123   -0.00837    0.00678
 14 Pd    0.04605   -0.02141    0.02714
 15 Au    0.00580   -0.04044   -0.00859
 16 Pd   -0.00807    0.02685    0.03998
 17 Pd   -0.01237    0.01321   -0.03748
 18 Pd    0.00452   -0.01228   -0.04052
 19 Pd    0.03430    0.02473    0.01174
 20 Pd    0.01877   -0.00447    0.02124
 21 Au    0.03696    0.01211    0.06573
 22 Au   -0.01000   -0.01478    0.01095
 23 Au   -0.03937   -0.00169    0.00215
 24 Pd    0.01958    0.00337   -0.01658
 25 Pd    0.03394    0.00516    0.02715
 26 Pd   -0.03795    0.03056   -0.05615
 27 Pd    0.00121   -0.00439    0.02834
 28 Au   -0.00235    0.02907    0.01990
 29 Pd   -0.03141    0.03238   -0.00950
 30 Pd   -0.03837   -0.01150   -0.04875
 31 Pd    0.02748   -0.02956   -0.00803
 32 Pd    0.04647    0.01261    0.00960
 33 Pd   -0.01786   -0.00962   -0.00072
 34 Pd   -0.02476   -0.00818   -0.05273
 35 Pd    0.00317   -0.03818   -0.02166
 36 Pd    0.03847   -0.01437    0.01135
 37 Pd   -0.03722    0.04345   -0.02851
 38 Pd   -0.05173    0.00014    0.02701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372483    0.010760   10.194224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112848    2.197295   10.163996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617283    4.047022   10.832648    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800689    1.852235   10.847643    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241996    3.657434   11.607397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469714    1.458628   11.592798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.912597    3.312181   12.540363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123344    1.127444   12.533764    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.722493    2.910401   13.319333    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887372    0.730734   13.334626    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405846    2.575972   14.144164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609934    0.352305   14.146717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075352    2.215114   15.000715    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277370    0.007594   14.993162    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773442    1.822971   15.842314    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592670    4.045044   15.819037    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491524    1.464117   16.634033    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315966    3.651023   16.601992    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243785    1.128523   17.494692    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979536    3.299767   17.514474    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881414    0.705127   18.283954    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.629961    2.959054   18.404742    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.540211    0.377689   19.172729    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.425102    2.595038   19.135850    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859872    4.367319   10.088130    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685539    6.583326   10.038781    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369846    6.242523   10.829843    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.982274    5.822271   11.616436    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741320    5.483347   12.502848    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.539890    5.125749   13.314529    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171985    4.754307   14.148350    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665686    6.600280   15.013365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851063    4.374405   15.015671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407639    6.240944   15.785976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092403    5.841443   16.595500    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766784    5.503104   17.517763    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484967    5.136654   18.262002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170596    4.763666   18.988297    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.922185    6.915262   18.951130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:18:43  -112.235393  -2.67
iter:   2 07:19:21  -113.256171  -2.87  -2.60
iter:   3 07:20:01  -112.221657  -3.15  -2.19
iter:   4 07:20:40  -112.069916  -3.90  -2.60
iter:   5 07:21:16  -112.067067c -4.51  -3.21
iter:   6 07:21:49  -112.065477c -4.83  -3.31
iter:   7 07:22:25  -112.063895c -4.89  -3.39
iter:   8 07:23:04  -112.063434c -5.47  -3.57
iter:   9 07:23:42  -112.062819c -5.44  -3.67
iter:  10 07:24:18  -112.063918c -5.68  -3.87
iter:  11 07:24:55  -112.062681c -6.16  -3.83
iter:  12 07:25:33  -112.062883c -6.32  -3.96
iter:  13 07:26:10  -112.062883c -6.30  -4.14c
iter:  14 07:26:47  -112.062842c -6.56  -4.34c
iter:  15 07:27:24  -112.062850c -6.97  -4.44c
iter:  16 07:28:01  -112.062777c -7.26  -4.43c
iter:  17 07:28:39  -112.062844c -7.55c -4.52c

Converged after 17 iterations.

Dipole moment: (-2.678955, -0.160668, -0.008906) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.612521
Potential:      +28.624454
External:        +0.000000
XC:             +57.765974
Entropy (-ST):   -2.085652
Local:           -2.797926
--------------------------
Free energy:   -113.105669
Extrapolated:  -112.062844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41522    1.42494
  0   291     -0.39556    1.34114
  0   292     -0.35716    1.16196
  0   293     -0.33278    1.04147

  1   290     -0.40178    1.36834
  1   291     -0.35329    1.14307
  1   292     -0.32361    0.99562
  1   293     -0.30439    0.89986


Fermi level: -0.32448

No gap

Forces in eV/Ang:
  0 Pd    0.01523   -0.01084   -0.03016
  1 Pd    0.00522   -0.02599    0.01136
  2 Pd   -0.03656   -0.00287   -0.00397
  3 Pd   -0.00298    0.00622    0.01700
  4 Pd   -0.00306   -0.01390   -0.00442
  5 Pd    0.02917   -0.00665   -0.00897
  6 Pd    0.01894   -0.01464    0.00291
  7 Pd    0.00882   -0.00117   -0.00566
  8 Au   -0.01958    0.03036   -0.02311
  9 Au    0.01371    0.01500    0.01991
 10 Pd   -0.01264   -0.00343   -0.00257
 11 Pd    0.00271    0.01409   -0.00326
 12 Pd    0.01237    0.00739    0.03452
 13 Au   -0.04023    0.01407    0.01682
 14 Pd    0.01790   -0.01169    0.02546
 15 Au    0.01070   -0.00813    0.01065
 16 Pd    0.00935   -0.01528   -0.00272
 17 Pd    0.00741    0.00516   -0.00981
 18 Pd   -0.01568   -0.02701   -0.01312
 19 Pd    0.00784    0.01246   -0.01222
 20 Pd   -0.00527    0.00045   -0.00379
 21 Au    0.01572    0.01074    0.02100
 22 Au   -0.00607   -0.01783   -0.00819
 23 Au   -0.00162   -0.00625   -0.00939
 24 Pd    0.00457    0.01192    0.00315
 25 Pd    0.00319    0.01635    0.02999
 26 Pd    0.00627   -0.00553   -0.01007
 27 Pd    0.01794    0.01475    0.01502
 28 Au    0.00380    0.00626   -0.00732
 29 Pd   -0.01746    0.01403   -0.03179
 30 Pd   -0.01935   -0.00658   -0.02889
 31 Pd    0.02590   -0.01034    0.01487
 32 Pd    0.00139    0.00560    0.00400
 33 Pd   -0.01600   -0.01479   -0.00609
 34 Pd   -0.00933   -0.01056   -0.00889
 35 Pd   -0.00646    0.00698   -0.02888
 36 Pd    0.00589   -0.00364   -0.00724
 37 Pd   -0.02381    0.00844   -0.00795
 38 Pd   -0.00258    0.00680    0.01666

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.868    17.868   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.243    63.243   1.2% |
Hamiltonian:                                11.566     0.057   0.0% |
 Atomic:                                     1.528     0.925   0.0% |
  XC Correction:                             0.603     0.603   0.0% |
 Calculate atomic Hamiltonians:              5.718     5.718   0.1% |
 Communicate:                                0.237     0.237   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.080     0.080   0.0% |
 XC 3D grid:                                 3.946     3.946   0.1% |
LCAO initialization:                        51.090     0.318   0.0% |
 LCAO eigensolver:                           3.992     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.254     0.254   0.0% |
  Orbital Layouts:                           0.225     0.225   0.0% |
  Potential matrix:                          3.432     3.432   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              45.838    45.838   0.9% |
 Set positions (LCAO WFS):                   0.943     0.194   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.494     0.494   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.588     0.588   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                4892.673   260.384   5.1% |-|
 Davidson:                                3971.665   741.422  14.6% |-----|
  Apply H:                                 429.666   421.264   8.3% |--|
   HMM T:                                    8.402     8.402   0.2% |
  Subspace diag:                           701.784     0.036   0.0% |
   calc_h_matrix:                          532.005   106.796   2.1% ||
    Apply H:                               425.208   416.564   8.2% |--|
     HMM T:                                  8.644     8.644   0.2% |
   diagonalize:                             21.343    21.343   0.4% |
   rotate_psi:                             148.400   148.400   2.9% ||
  calc. matrices:                         1510.634   676.010  13.3% |----|
   Apply H:                                834.624   818.189  16.2% |-----|
    HMM T:                                  16.435    16.435   0.3% |
  diagonalize:                             297.461   297.461   5.9% |-|
  rotate_psi:                              290.696   290.696   5.7% |-|
 Density:                                  411.101     0.006   0.0% |
  Atomic density matrices:                   1.052     1.052   0.0% |
  Mix:                                     158.608   158.608   3.1% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          251.346   251.339   5.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              236.712     1.443   0.0% |
  Atomic:                                   28.695    13.820   0.3% |
   XC Correction:                           14.875    14.875   0.3% |
  Calculate atomic Hamiltonians:           120.654   120.654   2.4% ||
  Communicate:                               3.943     3.943   0.1% |
  Poisson:                                   0.814     0.814   0.0% |
  XC 3D grid:                               81.163    81.163   1.6% ||
 Orthonormalize:                            12.812     0.002   0.0% |
  calc_s_matrix:                             2.039     2.039   0.0% |
  inverse-cholesky:                          0.511     0.511   0.0% |
  projections:                               7.412     7.412   0.1% |
  rotate_psi_s:                              2.848     2.848   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.010    27.010   0.5% |
-------------------------------------------------------------------
Total:                                              5064.058 100.0%

Memory usage: 928.19 MiB
Date: Mon Mar 27 07:28:51 2023
