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

User:   lacmarco@node248.cluster
Date:   Mon Mar 27 07:22:53 2023
Arch:   x86_64
Pid:    73400
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: 175.65 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                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Au    PPd                
        Au             Pd             Pd       
                AAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 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 07:24:42  -144.582068
iter:   2 07:25:21  -140.319032  -1.28  -1.21
iter:   3 07:26:02  -142.569117  -1.58  -1.24
iter:   4 07:26:52  -133.873036  -1.44  -1.23
iter:   5 07:27:34  -125.504225  -0.77  -1.30
iter:   6 07:28:14  -120.439771  -1.25  -1.56
iter:   7 07:28:55  -115.679409  -1.93  -1.77
iter:   8 07:29:37  -113.503789  -1.99  -1.82
iter:   9 07:30:18  -113.283725  -2.41  -1.92
iter:  10 07:31:03  -112.448717  -2.29  -1.95
iter:  11 07:31:50  -112.179999  -3.05  -2.08
iter:  12 07:32:32  -112.008752  -3.01  -2.11
iter:  13 07:33:16  -111.987805c -2.90  -2.20
iter:  14 07:33:59  -111.824605c -2.85  -2.24
iter:  15 07:34:43  -111.726606c -3.39  -2.35
iter:  16 07:35:28  -111.677958c -3.72  -2.47
iter:  17 07:36:12  -111.692064c -3.95  -2.62
iter:  18 07:36:55  -111.645669c -3.58  -2.66
iter:  19 07:37:38  -111.645924c -4.19  -3.09
iter:  20 07:38:19  -111.643166c -4.96  -3.20
iter:  21 07:39:02  -111.642507c -5.16  -3.31
iter:  22 07:39:44  -111.644477c -5.00  -3.38
iter:  23 07:40:26  -111.642359c -5.39  -3.41
iter:  24 07:41:10  -111.642622c -6.13  -3.58
iter:  25 07:41:51  -111.642131c -5.88  -3.62
iter:  26 07:42:35  -111.641446c -5.77  -3.72
iter:  27 07:43:18  -111.641790c -6.45  -3.85
iter:  28 07:44:03  -111.641584c -6.41  -3.96
iter:  29 07:44:45  -111.642070c -6.31  -4.01c
iter:  30 07:45:28  -111.641932c -6.90  -4.08c
iter:  31 07:46:11  -111.642009c -7.01  -4.21c
iter:  32 07:46:53  -111.642111c -6.92  -4.23c
iter:  33 07:47:36  -111.641861c -7.08  -4.32c
iter:  34 07:48:18  -111.641925c -7.69c -4.39c

Converged after 34 iterations.

Dipole moment: (-0.583786, -0.204852, 0.031440) |e|*Ang

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

Kinetic:       -181.853671
Potential:      +17.551707
External:        +0.000000
XC:             +56.549469
Entropy (-ST):   -2.185529
Local:           -2.796665
--------------------------
Free energy:   -112.734689
Extrapolated:  -111.641925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35334    1.45230
  0   291     -0.32115    1.31546
  0   292     -0.27263    1.08383
  0   293     -0.26197    1.03070

  1   290     -0.32376    1.32721
  1   291     -0.29499    1.19336
  1   292     -0.28467    1.14326
  1   293     -0.23638    0.90306


Fermi level: -0.25582

No gap

Forces in eV/Ang:
  0 Pd    0.36223    0.02678    0.51786
  1 Pd    0.04900   -0.02163    0.37882
  2 Au    0.12650    0.22423   -0.70855
  3 Au   -0.30374    0.03751   -0.98462
  4 Pd    0.26429   -0.03163   -0.14727
  5 Au    0.54967   -0.23973   -0.66952
  6 Pd   -0.51191    0.27810   -0.17103
  7 Pd   -0.14030    0.02892   -0.08825
  8 Au    0.18266    0.20251    0.53150
  9 Au   -0.47613   -0.17145    0.42220
 10 Pd    0.27858    0.04549    0.33442
 11 Pd    0.29950   -0.20553    0.55097
 12 Pd   -0.36732   -0.19103   -0.07549
 13 Pd   -0.09526    0.15913   -0.01455
 14 Pd    0.14462   -0.22908    0.24531
 15 Pd    0.20449    0.07403    0.22017
 16 Pd    0.03734    0.00701   -0.01301
 17 Pd   -0.10945   -0.00106    0.01977
 18 Pd    0.02692   -0.01803    0.25749
 19 Au   -0.03347   -0.09236    0.81459
 20 Pd    0.09623   -0.21040   -0.01496
 21 Pd    0.17972   -0.08350   -0.03008
 22 Pd    0.02320    0.00446   -0.14865
 23 Pd   -0.01674   -0.01695   -0.30304
 24 Pd   -0.19807    0.13527    0.14930
 25 Pd   -0.32946    0.00758   -0.15449
 26 Au    0.28142   -0.44062   -0.54786
 27 Pd    0.02508   -0.23942   -0.15049
 28 Pd   -0.31280    0.21523   -0.03514
 29 Pd    0.24073   -0.01046    0.44099
 30 Pd   -0.15435    0.06656    0.00228
 31 Pd    0.05732    0.08159    0.11222
 32 Au   -0.06966    0.24968   -0.15070
 33 Pd    0.00543   -0.01421    0.00103
 34 Pd   -0.07684    0.21234    0.13504
 35 Pd    0.19179    0.19399    0.34025
 36 Pd    0.02831   -0.08449   -0.13455
 37 Pd   -0.19608    0.10865   -0.37231
 38 Pd   -0.27303   -0.05659   -0.60888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315872    0.002678   10.120800    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079382    2.196049   10.106896    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600050    4.052478   10.817384    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.762193    1.835594   10.789777    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.306078    3.660524   11.692737    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.539783    1.441501   11.640512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.920706    3.325128   12.509587    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163035    1.101998   12.517865    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708250    2.951200   13.399065    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.847538    0.715592   13.388134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410090    2.569130   14.198582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617350    0.345816   14.220237    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037749    2.179109   14.976817    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270123    0.015913   14.982911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807030    1.808936   15.828121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607849    4.037459   15.825608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488550    1.466175   16.621514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268704    3.663580   16.624793    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179757    1.097303   17.467790    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968550    3.288082   17.523500    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904774    0.711698   18.259770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707955    2.922600   18.258258    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589720    0.366815   19.065627    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380558    2.562885   19.050187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849507    4.409951   10.083944    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.631201    6.595394   10.053564    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410374    6.184205   10.833453    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.076989    5.837956   11.692416    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735450    5.517053   12.523175    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508889    5.128116   13.390014    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161631    4.769449   14.165368    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669879    6.602795   14.995587    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862348    4.421392   14.969296    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382775    6.226847   15.803694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066797    5.883132   16.636320    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785910    5.514929   17.476066    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487647    5.120713   18.247812    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157457    4.773658   19.043260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.944595    6.955345   19.019604    ( 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 07:49:21  -134.723821  -1.02
iter:   2 07:50:03  -238.056133  -0.48  -1.52
iter:   3 07:50:47  -126.754021  -1.29  -1.15
iter:   4 07:51:30  -115.077109  -1.70  -1.72
iter:   5 07:52:12  -112.912890  -2.29  -2.02
iter:   6 07:52:55  -113.065032  -2.66  -2.21
iter:   7 07:53:39  -112.544573  -2.72  -2.14
iter:   8 07:54:23  -112.267114  -3.33  -2.30
iter:   9 07:55:07  -112.121868  -3.48  -2.43
iter:  10 07:55:51  -112.081272c -3.42  -2.61
iter:  11 07:56:37  -112.075353c -3.98  -2.80
iter:  12 07:57:21  -112.074307c -4.55  -2.89
iter:  13 07:58:02  -112.070522c -4.56  -2.86
iter:  14 07:58:46  -112.062546c -4.25  -2.97
iter:  15 07:59:31  -112.063794c -4.67  -3.15
iter:  16 08:00:15  -112.063594c -4.91  -3.24
iter:  17 08:00:59  -112.062118c -5.02  -3.33
iter:  18 08:01:42  -112.061156c -5.30  -3.50
iter:  19 08:02:27  -112.064979c -5.18  -3.53
iter:  20 08:03:11  -112.061387c -5.78  -3.47
iter:  21 08:03:53  -112.061573c -5.85  -3.80
iter:  22 08:04:37  -112.061456c -6.13  -3.91
iter:  23 08:05:21  -112.061210c -6.38  -3.92
iter:  24 08:06:04  -112.060927c -6.58  -4.05c
iter:  25 08:06:47  -112.061372c -6.87  -4.14c
iter:  26 08:07:31  -112.060920c -6.70  -4.04c
iter:  27 08:08:14  -112.061119c -6.92  -4.28c
iter:  28 08:08:59  -112.061183c -6.99  -4.37c
iter:  29 08:09:42  -112.061159c -7.28  -4.39c
iter:  30 08:10:25  -112.061079c -7.45c -4.64c

Converged after 30 iterations.

Dipole moment: (-1.023110, -1.848100, 0.240747) |e|*Ang

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

Kinetic:       -191.741196
Potential:      +26.031179
External:        +0.000000
XC:             +57.518297
Entropy (-ST):   -2.191128
Local:           -2.773795
--------------------------
Free energy:   -113.156643
Extrapolated:  -112.061079

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35879    1.42234
  0   291     -0.33454    1.31789
  0   292     -0.28826    1.09760
  0   293     -0.27100    1.01159

  1   290     -0.33434    1.31700
  1   291     -0.30585    1.18376
  1   292     -0.28759    1.09426
  1   293     -0.24803    0.89714


Fermi level: -0.26868

No gap

Forces in eV/Ang:
  0 Pd    0.26520   -0.07872    0.10016
  1 Pd   -0.05517    0.01145    0.09223
  2 Au   -0.02599   -0.11152   -0.12671
  3 Au    0.17112   -0.05930   -0.08330
  4 Pd   -0.11895   -0.00710   -0.08886
  5 Au   -0.32439    0.14922   -0.18771
  6 Pd    0.06346   -0.05622    0.09297
  7 Pd   -0.05978    0.04279    0.11214
  8 Au    0.07901   -0.21352   -0.30002
  9 Au    0.24063    0.08577   -0.22998
 10 Pd    0.00182   -0.01302   -0.05049
 11 Pd    0.03201    0.03591   -0.15852
 12 Pd   -0.01265    0.11094    0.19897
 13 Pd   -0.01978    0.02653    0.04581
 14 Pd   -0.08778    0.08495    0.15059
 15 Pd   -0.04262    0.05341    0.19810
 16 Pd    0.06815    0.01519    0.03081
 17 Pd    0.13641    0.00296   -0.01494
 18 Pd    0.11538    0.04425    0.06716
 19 Au    0.09086    0.00497    0.28122
 20 Pd    0.07798   -0.09629    0.07291
 21 Pd    0.04337   -0.02784    0.01737
 22 Pd   -0.08833    0.04548   -0.06945
 23 Pd   -0.00896    0.01190   -0.14688
 24 Pd   -0.08066    0.02896    0.03701
 25 Pd    0.05168    0.02878   -0.00555
 26 Au    0.03309    0.15599   -0.18049
 27 Pd   -0.14974   -0.02085   -0.02185
 28 Pd   -0.02646   -0.06800   -0.05331
 29 Pd    0.05051   -0.00678   -0.08823
 30 Pd    0.03719    0.00257    0.10850
 31 Pd   -0.07267   -0.03884    0.20690
 32 Au   -0.16551   -0.03946    0.26613
 33 Pd    0.04158   -0.02893    0.10979
 34 Pd    0.05560   -0.07278   -0.11390
 35 Pd    0.04185   -0.03282    0.15594
 36 Pd    0.00252   -0.01460   -0.00086
 37 Pd   -0.19213    0.07079   -0.15743
 38 Pd   -0.17296   -0.02519   -0.26892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349890   -0.004934   10.140701    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074606    2.196828   10.123406    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599714    4.045142   10.791220    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774196    1.830181   10.762975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298719    3.659207   11.680859    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.516545    1.452433   11.608787    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917768    3.324484   12.515997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154282    1.106941   12.527781    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719769    2.932955   13.378000    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863511    0.721253   13.372261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415433    2.568630   14.199571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626190    0.345711   14.214107    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.029648    2.187000   14.995913    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266323    0.021591   14.987360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800666    1.813445   15.848171    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607244    4.044330   15.850087    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496260    1.467870   16.624447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280728    3.663865   16.623620    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192139    1.101527   17.479473    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977289    3.286885   17.567541    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914587    0.697886   18.267003    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715749    2.918187   18.259490    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581052    0.371582   19.055723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379326    2.563797   19.029451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837533    4.415438   10.090519    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.630426    6.598499   10.050134    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418991    6.192117   10.804724    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062030    5.831378   11.687380    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726936    5.514032   12.517034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518547    5.127223   13.389087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162604    4.770945   14.176586    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663455    6.600305   15.018974    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844012    4.421948   14.993918    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387159    6.223604   15.815021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071101    5.879566   16.627088    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793770    5.515140   17.498424    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488431    5.117645   18.245233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134039    4.782960   19.020155    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921727    6.951703   18.980637    ( 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 08:11:28  -118.447720  -1.82
iter:   2 08:12:10  -158.587912  -1.14  -1.81
iter:   3 08:12:51  -117.649854  -1.78  -1.40
iter:   4 08:13:32  -112.809730  -2.25  -1.96
iter:   5 08:14:14  -112.305075  -2.94  -2.41
iter:   6 08:14:55  -112.222872  -3.29  -2.62
iter:   7 08:15:36  -112.245301c -3.85  -2.79
iter:   8 08:16:18  -112.193151c -4.51  -2.69
iter:   9 08:16:59  -112.183537c -4.08  -2.90
iter:  10 08:17:39  -112.175630c -4.42  -3.07
iter:  11 08:18:20  -112.174980c -5.08  -3.23
iter:  12 08:19:01  -112.172787c -4.84  -3.30
iter:  13 08:19:43  -112.174412c -5.29  -3.50
iter:  14 08:20:27  -112.172895c -5.52  -3.57
iter:  15 08:21:09  -112.172500c -5.70  -3.54
iter:  16 08:21:52  -112.172290c -5.96  -3.73
iter:  17 08:22:32  -112.171992c -5.80  -3.86
iter:  18 08:23:14  -112.172133c -6.21  -3.98
iter:  19 08:23:58  -112.172111c -6.62  -4.22c
iter:  20 08:24:40  -112.171970c -6.84  -4.29c
iter:  21 08:25:23  -112.172300c -6.92  -4.28c
iter:  22 08:26:05  -112.172145c -7.11  -4.31c
iter:  23 08:26:47  -112.172122c -7.34  -4.58c
iter:  24 08:27:28  -112.172162c -7.51c -4.67c

Converged after 24 iterations.

Dipole moment: (-0.646067, -1.667583, 0.222720) |e|*Ang

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

Kinetic:       -193.393335
Potential:      +27.334296
External:        +0.000000
XC:             +57.764373
Entropy (-ST):   -2.184103
Local:           -2.785444
--------------------------
Free energy:   -113.264214
Extrapolated:  -112.172162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36257    1.40804
  0   291     -0.34194    1.31862
  0   292     -0.29469    1.09360
  0   293     -0.27647    1.00274

  1   290     -0.33953    1.30774
  1   291     -0.31060    1.17171
  1   292     -0.29240    1.08220
  1   293     -0.25432    0.89242


Fermi level: -0.27592

No gap

Forces in eV/Ang:
  0 Pd    0.09040   -0.02420    0.05328
  1 Pd   -0.00308    0.02363    0.05106
  2 Au   -0.01282    0.03943   -0.07803
  3 Au    0.03248   -0.00799   -0.09163
  4 Pd   -0.12693    0.02113   -0.03756
  5 Au   -0.06354    0.03141   -0.13590
  6 Pd    0.09414   -0.06168    0.13352
  7 Pd   -0.06031    0.02293    0.15167
  8 Au   -0.02562    0.02314   -0.03761
  9 Au    0.07899    0.01025   -0.02128
 10 Pd   -0.07441    0.02095   -0.07049
 11 Pd   -0.03108    0.03781   -0.10889
 12 Pd    0.12676   -0.00365    0.11462
 13 Pd    0.04810   -0.02051    0.01793
 14 Pd   -0.05324    0.06286   -0.03307
 15 Pd   -0.08786   -0.03321   -0.06948
 16 Pd    0.02688   -0.00321   -0.04935
 17 Pd    0.08780   -0.01446   -0.04670
 18 Pd    0.11299    0.04127    0.01000
 19 Au    0.07764    0.01516    0.21402
 20 Pd    0.03384   -0.02893    0.09912
 21 Pd    0.00414   -0.01759    0.06950
 22 Pd   -0.07182    0.04479   -0.03189
 23 Pd    0.00133    0.02109   -0.05609
 24 Pd   -0.03811   -0.05052    0.02192
 25 Pd    0.15450    0.00187    0.04548
 26 Au   -0.05776    0.03239   -0.11861
 27 Pd   -0.11783    0.05224    0.02012
 28 Pd    0.06124   -0.05446    0.08439
 29 Pd   -0.05705    0.01467   -0.09201
 30 Pd    0.00477    0.00506    0.00878
 31 Pd   -0.01960   -0.02995   -0.03521
 32 Au    0.09274   -0.12837    0.07825
 33 Pd    0.02683    0.00684   -0.02637
 34 Pd    0.03508   -0.04881   -0.10548
 35 Pd   -0.01370   -0.05751    0.12554
 36 Pd   -0.01491   -0.00411    0.06344
 37 Pd   -0.13248    0.06152   -0.05084
 38 Pd   -0.12696   -0.00757   -0.10123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384592   -0.012230   10.164120    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072206    2.200631   10.143380    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598842    4.049717   10.758930    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782217    1.826591   10.725518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278168    3.661465   11.667616    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500531    1.460388   11.565198    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925603    3.317476   12.538011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139199    1.113248   12.555180    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723494    2.929294   13.366881    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.878952    0.723976   13.365182    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409509    2.572045   14.192602    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628890    0.349403   14.199810    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041318    2.188525   15.022403    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270825    0.022910   14.992216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790724    1.823079   15.855698    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595507    4.043454   15.854019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504659    1.468306   16.618233    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299187    3.661781   16.616062    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216005    1.109814   17.489494    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993286    3.287680   17.630795    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925705    0.684356   18.285716    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722125    2.912422   18.270472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565882    0.380909   19.044334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378739    2.567324   19.007325    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.823649    4.411819   10.098700    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650437    6.600433   10.053829    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.417306    6.196685   10.766518    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036639    5.833669   11.686414    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728894    5.506302   12.526517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517090    5.128918   13.378913    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162286    4.773143   14.183632    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657771    6.595266   15.026532    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848260    4.405036   15.016874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393547    6.222870   15.816719    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077892    5.872397   16.607587    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797564    5.508364   17.532395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486824    5.114618   18.252313    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099910    4.798190   18.996943    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.887953    6.948133   18.939306    ( 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 08:28:31  -115.161600  -1.86
iter:   2 08:29:13  -139.604013  -1.45  -1.98
iter:   3 08:29:55  -115.158199  -2.00  -1.54
iter:   4 08:30:37  -112.489488  -2.54  -2.07
iter:   5 08:31:18  -112.310982  -3.22  -2.58
iter:   6 08:32:01  -112.279490c -3.70  -2.76
iter:   7 08:32:44  -112.277640c -4.25  -2.87
iter:   8 08:33:27  -112.284215c -3.91  -2.89
iter:   9 08:34:13  -112.259013c -4.58  -2.90
iter:  10 08:34:55  -112.253667c -5.00  -3.12
iter:  11 08:35:40  -112.253037c -5.03  -3.28
iter:  12 08:36:26  -112.252499c -4.91  -3.39
iter:  13 08:37:09  -112.251100c -5.51  -3.32
iter:  14 08:37:55  -112.251780c -5.53  -3.51
iter:  15 08:38:38  -112.252666c -5.50  -3.37
iter:  16 08:39:24  -112.250663c -5.59  -3.62
iter:  17 08:40:09  -112.250366c -5.92  -3.61
iter:  18 08:40:52  -112.250324c -6.35  -3.79
iter:  19 08:41:37  -112.250518c -6.33  -3.89
iter:  20 08:42:22  -112.250466c -6.86  -4.23c
iter:  21 08:43:05  -112.250741c -6.77  -4.21c
iter:  22 08:43:48  -112.250684c -7.21  -4.43c
iter:  23 08:44:30  -112.250819c -7.48c -4.44c

Converged after 23 iterations.

Dipole moment: (-0.685447, -1.368151, 0.187483) |e|*Ang

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

Kinetic:       -195.233009
Potential:      +28.717366
External:        +0.000000
XC:             +58.113949
Entropy (-ST):   -2.165443
Local:           -2.766404
--------------------------
Free energy:   -113.333541
Extrapolated:  -112.250819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37282    1.39610
  0   291     -0.35608    1.32330
  0   292     -0.30478    1.07866
  0   293     -0.28869    0.99839

  1   290     -0.34962    1.29408
  1   291     -0.32101    1.15861
  1   292     -0.30568    1.08312
  1   293     -0.26605    0.88568


Fermi level: -0.28901

No gap

Forces in eV/Ang:
  0 Pd   -0.01583    0.00960    0.03070
  1 Pd    0.00507    0.00893    0.07211
  2 Au   -0.05247    0.02699   -0.02408
  3 Au   -0.02115    0.04334   -0.04516
  4 Pd   -0.01663    0.01606    0.02465
  5 Au    0.06562   -0.02747   -0.06142
  6 Pd   -0.00489   -0.00857    0.04464
  7 Pd    0.01341   -0.00603    0.06344
  8 Au   -0.02456    0.05313   -0.03483
  9 Au   -0.03296   -0.02084    0.03180
 10 Pd   -0.03022    0.02989   -0.03124
 11 Pd   -0.04240    0.02943   -0.05519
 12 Pd    0.08071   -0.03672    0.01982
 13 Pd    0.04832   -0.05595    0.01745
 14 Pd    0.01190   -0.05320   -0.01313
 15 Pd    0.02901   -0.02644   -0.06320
 16 Pd   -0.00638   -0.00534   -0.06986
 17 Pd   -0.02049   -0.01800   -0.05823
 18 Pd    0.06074   -0.00564   -0.01567
 19 Au    0.01794    0.04182    0.12403
 20 Pd   -0.02792    0.00531    0.03284
 21 Pd    0.00170   -0.00223    0.05281
 22 Pd   -0.02182    0.01832   -0.01817
 23 Pd    0.01062    0.01492    0.00655
 24 Pd    0.00071   -0.03194    0.06318
 25 Pd    0.07360    0.02420    0.08104
 26 Au   -0.03302   -0.00278   -0.05651
 27 Pd    0.00671    0.01743    0.04373
 28 Pd    0.02329    0.00777    0.02906
 29 Pd   -0.04253    0.03305   -0.06096
 30 Pd    0.01314   -0.02302   -0.07796
 31 Pd    0.04312   -0.02889   -0.03612
 32 Au    0.08502   -0.03698    0.02047
 33 Pd   -0.04110    0.00557   -0.08286
 34 Pd    0.02144   -0.01833   -0.05900
 35 Pd   -0.02335   -0.02672    0.03228
 36 Pd   -0.06665   -0.01547   -0.00128
 37 Pd   -0.02512    0.04794    0.03393
 38 Pd   -0.05907    0.01747    0.05290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.397530   -0.014229   10.177652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071238    2.202763   10.161018    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591489    4.052396   10.743052    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783915    1.830408   10.705672    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270117    3.663745   11.665468    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500487    1.460947   11.540719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925775    3.314782   12.549882    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135955    1.114869   12.571487    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723733    2.931215   13.354751    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881485    0.723109   13.364130    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405584    2.576610   14.187252    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625843    0.354084   14.188025    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052493    2.185838   15.034922    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277284    0.016997   14.996613    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788825    1.818888   15.860323    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596998    4.041412   15.852293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507321    1.468088   16.608331    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302964    3.659020   16.606450    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231868    1.111696   17.492176    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000957    3.293196   17.670552    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926495    0.679067   18.295547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725495    2.909926   18.280025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557864    0.386358   19.037247    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379756    2.570246   18.998841    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.818125    4.408157   10.110424    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664069    6.604845   10.064652    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.414630    6.199200   10.744467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028949    5.834856   11.690902    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730336    5.505092   12.530744    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513438    5.133487   13.368445    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164258    4.770820   14.177240    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660902    6.589768   15.028901    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856015    4.396901   15.030182    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390310    6.222677   15.808664    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083171    5.867635   16.593563    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797069    5.503483   17.548798    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477703    5.111194   18.252876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.084165    4.809891   18.991370    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.867834    6.948909   18.928901    ( 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 08:45:35  -112.448685  -2.42
iter:   2 08:46:15  -114.499555  -2.66  -2.56
iter:   3 08:46:56  -112.359744  -3.06  -2.07
iter:   4 08:47:39  -112.287014  -3.76  -2.77
iter:   5 08:48:22  -112.280730c -4.34  -3.11
iter:   6 08:49:04  -112.278693c -4.62  -3.19
iter:   7 08:49:44  -112.276623c -4.67  -3.30
iter:   8 08:50:28  -112.277352c -5.12  -3.44
iter:   9 08:51:10  -112.276828c -5.27  -3.56
iter:  10 08:51:50  -112.276513c -5.38  -3.42
iter:  11 08:52:31  -112.276220c -5.85  -3.77
iter:  12 08:53:13  -112.276061c -5.95  -3.86
iter:  13 08:53:56  -112.275981c -6.02  -3.99
iter:  14 08:54:38  -112.275756c -6.26  -4.17c
iter:  15 08:55:19  -112.276080c -6.76  -4.23c
iter:  16 08:56:00  -112.275758c -7.01  -4.18c
iter:  17 08:56:43  -112.275804c -7.00  -4.29c
iter:  18 08:57:25  -112.275813c -7.06  -4.35c
iter:  19 08:58:06  -112.275819c -7.39  -4.42c
iter:  20 08:58:49  -112.275878c -7.42c -4.48c

Converged after 20 iterations.

Dipole moment: (-1.064542, -1.177463, 0.164618) |e|*Ang

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

Kinetic:       -196.629832
Potential:      +29.910749
External:        +0.000000
XC:             +58.281154
Entropy (-ST):   -2.154957
Local:           -2.760469
--------------------------
Free energy:   -113.353356
Extrapolated:  -112.275878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37918    1.39452
  0   291     -0.36366    1.32708
  0   292     -0.30843    1.06331
  0   293     -0.29529    0.99768

  1   290     -0.35503    1.28798
  1   291     -0.32756    1.15770
  1   292     -0.31224    1.08224
  1   293     -0.27125    0.87812


Fermi level: -0.29575

No gap

Forces in eV/Ang:
  0 Pd   -0.02083   -0.00422    0.00560
  1 Pd   -0.00698   -0.00571    0.03241
  2 Au   -0.00104    0.00793    0.00477
  3 Au   -0.01351    0.01844   -0.01024
  4 Pd   -0.00328    0.01938    0.02177
  5 Au    0.06893   -0.02210   -0.00300
  6 Pd   -0.01006    0.01209    0.02213
  7 Pd    0.00241   -0.00782    0.01219
  8 Au   -0.02159    0.03369   -0.00194
  9 Au   -0.02789    0.00987    0.04143
 10 Pd    0.00115   -0.00860   -0.02473
 11 Pd    0.00154    0.01291   -0.03018
 12 Pd    0.02076   -0.01531   -0.00309
 13 Pd    0.00797   -0.01654   -0.00563
 14 Pd    0.03275   -0.02372   -0.00756
 15 Pd    0.02460   -0.04132   -0.06255
 16 Pd   -0.00608   -0.02178   -0.03302
 17 Pd   -0.00451    0.00249   -0.00747
 18 Pd   -0.01020   -0.01010   -0.00343
 19 Au   -0.03243    0.02772    0.04215
 20 Pd   -0.04438    0.02562   -0.00082
 21 Pd   -0.00726   -0.00119    0.00769
 22 Pd    0.00914   -0.01765   -0.02989
 23 Pd    0.02490    0.00077    0.01178
 24 Pd   -0.00667    0.01382    0.03075
 25 Pd   -0.01790    0.03007    0.03371
 26 Au    0.02486   -0.02021   -0.01247
 27 Pd    0.02601    0.02280    0.02347
 28 Pd   -0.00813    0.00936    0.02562
 29 Pd   -0.00902    0.00803   -0.04507
 30 Pd    0.00125   -0.00565   -0.04720
 31 Pd    0.03075   -0.02866   -0.02251
 32 Au    0.06297   -0.03428   -0.01183
 33 Pd    0.00143   -0.01294   -0.05413
 34 Pd   -0.02718    0.00051    0.01795
 35 Pd   -0.03594    0.00508   -0.01444
 36 Pd   -0.02865   -0.00340   -0.02031
 37 Pd    0.00446    0.02323    0.02610
 38 Pd   -0.00728    0.02541    0.06789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.398550   -0.015609   10.180807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069801    2.202483   10.168225    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589845    4.052800   10.740787    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783926    1.832892   10.701446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267520    3.666449   11.667346    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.506340    1.459508   11.535683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925276    3.315291   12.555170    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135507    1.114418   12.576344    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721563    2.933990   13.349998    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880421    0.724888   13.367126    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404964    2.576170   14.182803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625535    0.356819   14.180952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056943    2.184436   15.037913    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279223    0.014047   14.996970    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791881    1.815937   15.861074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599952    4.036363   15.845634    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507421    1.465486   16.602907    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303934    3.658901   16.603858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233899    1.111028   17.492442    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998811    3.297617   17.683376    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921589    0.680868   18.297465    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725320    2.909263   18.282621    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557113    0.385357   19.032078    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382931    2.570897   18.998179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.816043    4.409399   10.116282    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664565    6.609470   10.070640    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.417312    6.198541   10.738602    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029976    5.837819   11.694485    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729561    5.505478   12.534120    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511954    5.135187   13.360320    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165124    4.769685   14.171097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664689    6.585035   15.027939    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863811    4.391054   15.032826    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390169    6.220860   15.801459    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081127    5.866291   16.592656    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792732    5.502984   17.550396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472658    5.110172   18.250480    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.081097    4.815022   18.992934    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.862769    6.952041   18.934279    ( 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 08:59:50  -112.750194  -3.03
iter:   2 09:00:32  -120.884368  -2.13  -2.33
iter:   3 09:01:12  -112.688025  -2.67  -1.78
iter:   4 09:01:56  -112.305050  -3.36  -2.49
iter:   5 09:02:37  -112.285643  -4.12  -3.13
iter:   6 09:03:19  -112.286063c -5.06  -3.40
iter:   7 09:04:02  -112.285309c -5.49  -3.48
iter:   8 09:04:45  -112.283662c -5.30  -3.58
iter:   9 09:05:26  -112.283570c -5.66  -3.73
iter:  10 09:06:09  -112.283711c -6.05  -3.95
iter:  11 09:06:52  -112.283776c -6.24  -4.06c
iter:  12 09:07:35  -112.283541c -6.46  -4.09c
iter:  13 09:08:19  -112.283427c -6.68  -4.28c
iter:  14 09:08:59  -112.283190c -6.82  -4.43c
iter:  15 09:09:42  -112.283427c -7.31  -4.58c
iter:  16 09:10:25  -112.283308c -7.43c -4.50c

Converged after 16 iterations.

Dipole moment: (-1.135070, -1.139252, 0.159260) |e|*Ang

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

Kinetic:       -196.292171
Potential:      +29.574375
External:        +0.000000
XC:             +58.279356
Entropy (-ST):   -2.153309
Local:           -2.768214
--------------------------
Free energy:   -113.359963
Extrapolated:  -112.283308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38022    1.39552
  0   291     -0.36448    1.32716
  0   292     -0.30766    1.05549
  0   293     -0.29578    0.99613

  1   290     -0.35529    1.28553
  1   291     -0.32864    1.15908
  1   292     -0.31362    1.08513
  1   293     -0.27137    0.87473


Fermi level: -0.29655

No gap

Forces in eV/Ang:
  0 Pd   -0.00731   -0.01052   -0.00262
  1 Pd   -0.00845    0.00609    0.03204
  2 Au    0.00494    0.01704    0.00008
  3 Au    0.00014    0.00194    0.00660
  4 Pd    0.01460    0.01092    0.00468
  5 Au    0.02038    0.00438   -0.00135
  6 Pd   -0.01580    0.00770    0.00337
  7 Pd    0.01532    0.00228    0.00957
  8 Au   -0.00037    0.00566   -0.01166
  9 Au   -0.01262    0.00367    0.01905
 10 Pd    0.01462   -0.00148   -0.00789
 11 Pd    0.00156    0.00113   -0.01842
 12 Pd    0.00000   -0.01017    0.01062
 13 Pd    0.00868   -0.01610    0.01365
 14 Pd    0.01606   -0.01793    0.01430
 15 Pd    0.02699   -0.02189   -0.02124
 16 Pd    0.00580   -0.00706   -0.00928
 17 Pd   -0.00713   -0.00180   -0.00220
 18 Pd   -0.01946   -0.01536    0.00139
 19 Au   -0.01745    0.00553    0.01624
 20 Pd   -0.01549    0.00846   -0.00460
 21 Pd   -0.00551   -0.00053   -0.00480
 22 Pd   -0.01448   -0.00594   -0.03506
 23 Pd    0.00521    0.00526   -0.00831
 24 Pd   -0.00376    0.01038    0.02893
 25 Pd   -0.00347    0.00850    0.03410
 26 Au    0.00859   -0.00464   -0.01036
 27 Pd    0.01869    0.00051    0.01145
 28 Pd   -0.00095    0.01251    0.01223
 29 Pd    0.00186    0.00805   -0.03122
 30 Pd    0.00576   -0.00049   -0.00749
 31 Pd    0.01635   -0.01583   -0.00171
 32 Au   -0.00036   -0.00155    0.01122
 33 Pd   -0.00546   -0.01387   -0.03015
 34 Pd    0.00091   -0.00211    0.00849
 35 Pd   -0.01862    0.00248   -0.01098
 36 Pd   -0.01996    0.00063   -0.03250
 37 Pd   -0.01593    0.01853    0.02094
 38 Pd    0.00077    0.01667    0.03049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.399441   -0.016817   10.183566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068545    2.202239   10.174526    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588408    4.053153   10.738807    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783936    1.835063   10.697751    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265251    3.668813   11.668987    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.511456    1.458251   11.531279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924840    3.315735   12.559793    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135116    1.114024   12.580591    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719667    2.936415   13.345843    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879490    0.726443   13.369744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404421    2.575786   14.178913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625266    0.359209   14.174768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060833    2.183210   15.040527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280917    0.011467   14.997281    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794552    1.813356   15.861730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602535    4.031950   15.839812    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507509    1.463211   16.598164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304783    3.658798   16.601592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235675    1.110444   17.492674    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996935    3.301483   17.694588    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917300    0.682443   18.299142    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725167    2.908684   18.284891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556456    0.384481   19.027559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385707    2.571467   18.997600    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.814222    4.410485   10.121404    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664999    6.613514   10.075876    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.419657    6.197964   10.733474    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030874    5.840410   11.697617    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728883    5.505815   12.537071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510658    5.136673   13.353216    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165882    4.768693   14.165726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667999    6.580897   15.027098    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.870627    4.385943   15.035137    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390046    6.219271   15.795160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079339    5.865116   16.591863    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788940    5.502548   17.551794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468246    5.109278   18.248386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.078415    4.819508   18.994300    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.858341    6.954780   18.938982    ( 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 09:11:28  -112.501655  -3.18
iter:   2 09:12:09  -116.748519  -2.46  -2.49
iter:   3 09:12:51  -112.388810  -2.94  -1.91
iter:   4 09:13:35  -112.289930  -3.76  -2.78
iter:   5 09:14:16  -112.287598c -4.69  -3.45
iter:   6 09:15:00  -112.286796c -5.28  -3.48
iter:   7 09:15:43  -112.286398c -5.43  -3.60
iter:   8 09:16:27  -112.286111c -5.70  -3.77
iter:   9 09:17:10  -112.286603c -6.10  -3.89
iter:  10 09:17:52  -112.286129c -6.41  -4.01c
iter:  11 09:18:33  -112.286483c -6.34  -4.11c
iter:  12 09:19:15  -112.286414c -6.74  -4.12c
iter:  13 09:19:59  -112.286146c -6.70  -4.17c
iter:  14 09:20:40  -112.286081c -7.05  -4.41c
iter:  15 09:21:23  -112.285992c -7.28  -4.56c
iter:  16 09:22:05  -112.286029c -7.46c -4.64c

Converged after 16 iterations.

Dipole moment: (-1.194585, -1.108451, 0.155382) |e|*Ang

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

Kinetic:       -196.436230
Potential:      +29.695614
External:        +0.000000
XC:             +58.298421
Entropy (-ST):   -2.151396
Local:           -2.768136
--------------------------
Free energy:   -113.361727
Extrapolated:  -112.286029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38130    1.39643
  0   291     -0.36526    1.32678
  0   292     -0.30720    1.04889
  0   293     -0.29642    0.99500

  1   290     -0.35567    1.28329
  1   291     -0.32985    1.16077
  1   292     -0.31487    1.08702
  1   293     -0.27167    0.87194


Fermi level: -0.29742

No gap

Forces in eV/Ang:
  0 Pd    0.00154   -0.01532   -0.01670
  1 Pd   -0.01076    0.01293    0.02125
  2 Au    0.01259    0.01985   -0.00314
  3 Au    0.01409   -0.01398    0.02071
  4 Pd    0.02961    0.00121   -0.00999
  5 Au   -0.02268    0.02696    0.00300
  6 Pd   -0.01755    0.00384   -0.01504
  7 Pd    0.02181    0.01064    0.00003
  8 Au    0.02058   -0.02183   -0.01924
  9 Au    0.00346    0.00228    0.00123
 10 Pd    0.02277    0.00058    0.00707
 11 Pd    0.00471   -0.00646   -0.00514
 12 Pd   -0.02267   -0.00234    0.02096
 13 Pd    0.00271   -0.01077    0.02895
 14 Pd    0.00478   -0.01025    0.02806
 15 Pd    0.02866   -0.00722    0.01274
 16 Pd    0.01634    0.00458    0.01376
 17 Pd   -0.00802   -0.00462    0.00575
 18 Pd   -0.03518   -0.01934    0.00321
 19 Au   -0.01006   -0.01426   -0.01052
 20 Pd    0.00837   -0.00425   -0.01782
 21 Pd   -0.00218   -0.00138   -0.02586
 22 Pd   -0.02716    0.00062   -0.03965
 23 Pd   -0.00857    0.00496   -0.02439
 24 Pd   -0.00141    0.00870    0.01947
 25 Pd    0.00173   -0.00856    0.02599
 26 Au    0.00040    0.01127   -0.00900
 27 Pd    0.01266   -0.01372   -0.00187
 28 Pd    0.00314    0.01408    0.00109
 29 Pd    0.01336    0.00345   -0.01380
 30 Pd    0.00608    0.00579    0.03193
 31 Pd    0.00155   -0.00169    0.01756
 32 Au   -0.05601    0.02582    0.03026
 33 Pd   -0.00509   -0.01547   -0.00633
 34 Pd    0.02061   -0.00381    0.00571
 35 Pd   -0.00547    0.00502   -0.01718
 36 Pd   -0.00388    0.00290   -0.04806
 37 Pd   -0.02861    0.01072    0.01531
 38 Pd    0.01204    0.00987    0.00185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.399514   -0.018418   10.182706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067395    2.203426   10.177965    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589414    4.055637   10.737908    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784804    1.834365   10.698411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267379    3.669587   11.668476    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.511394    1.460103   11.530385    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923164    3.316215   12.559689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136897    1.114907   12.581800    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720859    2.935714   13.344055    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879090    0.726810   13.371215    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406229    2.575824   14.178625    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625590    0.359124   14.173066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059996    2.182339   15.042943    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281730    0.009823   14.999947    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795725    1.811819   15.863987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605591    4.029937   15.838814    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508984    1.463022   16.598102    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304218    3.658308   16.601544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232839    1.108545   17.492979    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995532    3.301043   17.696432    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917008    0.682540   18.298028    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724857    2.908400   18.283168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553778    0.384334   19.022806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385605    2.572088   18.995288    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.813659    4.411366   10.124377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665520    6.613587   10.079591    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.420080    6.198384   10.731360    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032222    5.839963   11.698235    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729214    5.507235   12.538383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511337    5.137373   13.350305    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166461    4.769076   14.167239    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669033    6.579789   15.027823    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867832    4.386788   15.037939    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389627    6.217536   15.792720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080720    5.864592   16.592271    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787402    5.502878   17.550635    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466874    5.109364   18.243627    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.075093    4.821600   18.996151    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.858395    6.956373   18.940421    ( 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 09:23:09  -112.292005  -3.77
iter:   2 09:23:51  -112.307453  -4.39  -3.31
iter:   3 09:24:33  -112.295643c -4.65  -3.09
iter:   4 09:25:17  -112.288475c -5.16  -3.15
iter:   5 09:25:59  -112.288001c -5.74  -3.67
iter:   6 09:26:41  -112.287896c -5.93  -3.87
iter:   7 09:27:24  -112.287879c -6.00  -4.00
iter:   8 09:28:07  -112.287930c -6.41  -4.16c
iter:   9 09:28:50  -112.287494c -6.55  -4.23c
iter:  10 09:29:33  -112.287865c -6.63  -3.96
iter:  11 09:30:16  -112.287778c -7.05  -4.40c
iter:  12 09:31:00  -112.287754c -7.13  -4.46c
iter:  13 09:31:44  -112.287758c -7.44c -4.62c

Converged after 13 iterations.

Dipole moment: (-1.291563, -1.056357, 0.151075) |e|*Ang

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

Kinetic:       -196.009952
Potential:      +29.347608
External:        +0.000000
XC:             +58.232415
Entropy (-ST):   -2.151780
Local:           -2.781939
--------------------------
Free energy:   -113.363648
Extrapolated:  -112.287758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38087    1.39713
  0   291     -0.36452    1.32610
  0   292     -0.30617    1.04668
  0   293     -0.29561    0.99392

  1   290     -0.35523    1.28398
  1   291     -0.32919    1.16041
  1   292     -0.31428    1.08707
  1   293     -0.27082    0.87069


Fermi level: -0.29683

No gap

Forces in eV/Ang:
  0 Pd    0.00160   -0.00369   -0.00701
  1 Pd    0.00107   -0.00153   -0.00117
  2 Au    0.00715    0.00143   -0.00721
  3 Au    0.00513   -0.00283    0.00995
  4 Pd    0.00818    0.00716   -0.00712
  5 Au   -0.00430    0.01148    0.00165
  6 Pd    0.00915    0.00110    0.01400
  7 Pd   -0.00287   -0.00208   -0.00134
  8 Au    0.00099   -0.00653    0.00166
  9 Au    0.01315    0.01290    0.00526
 10 Pd    0.01368   -0.00516   -0.00186
 11 Pd    0.01011   -0.00464   -0.00564
 12 Pd   -0.00515   -0.00275    0.01365
 13 Pd   -0.00358    0.00405    0.00007
 14 Pd   -0.00073    0.00658   -0.00075
 15 Pd   -0.00624   -0.00555   -0.00911
 16 Pd    0.00529   -0.00415   -0.00253
 17 Pd    0.00774    0.00297    0.00825
 18 Pd   -0.01152   -0.00767    0.00374
 19 Au   -0.01601   -0.01217   -0.00826
 20 Pd   -0.00352   -0.00373   -0.01287
 21 Pd   -0.00470    0.00530   -0.01742
 22 Pd   -0.00399   -0.00262   -0.02159
 23 Pd   -0.01278    0.00405   -0.00907
 24 Pd    0.00905   -0.00426    0.00543
 25 Pd   -0.00569    0.00406    0.00500
 26 Au    0.01476    0.01395   -0.00613
 27 Pd   -0.00063    0.01062   -0.00176
 28 Pd    0.00192   -0.00467    0.01309
 29 Pd    0.01246   -0.00145   -0.01054
 30 Pd   -0.00356    0.00325    0.01336
 31 Pd    0.00007   -0.00615    0.01251
 32 Au   -0.01302   -0.01167    0.00572
 33 Pd    0.00511   -0.00648   -0.01107
 34 Pd   -0.00805   -0.00210    0.02903
 35 Pd    0.00151   -0.00306   -0.00748
 36 Pd   -0.00195    0.00199   -0.02824
 37 Pd   -0.01858    0.01099    0.00257
 38 Pd   -0.00282    0.00516   -0.00088

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.985    22.984   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.696    99.696   1.3% ||
Hamiltonian:                                17.321     0.091   0.0% |
 Atomic:                                     3.783     2.243   0.0% |
  XC Correction:                             1.540     1.540   0.0% |
 Calculate atomic Hamiltonians:              7.499     7.499   0.1% |
 Communicate:                                0.143     0.143   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.751     5.751   0.1% |
LCAO initialization:                        59.278     0.504   0.0% |
 LCAO eigensolver:                           6.031     0.001   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.801     0.801   0.0% |
  Orbital Layouts:                           0.302     0.302   0.0% |
  Potential matrix:                          4.840     4.840   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              51.323    51.323   0.7% |
 Set positions (LCAO WFS):                   1.420     0.360   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.665     0.665   0.0% |
  ST tci:                                    0.305     0.305   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.504     0.504   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                7501.926   352.647   4.6% |-|
 Davidson:                                6255.579  1277.773  16.5% |------|
  Apply H:                                 609.263   597.938   7.7% |--|
   HMM T:                                   11.325    11.325   0.1% |
  Subspace diag:                          1066.987     0.046   0.0% |
   calc_h_matrix:                          769.426   175.216   2.3% ||
    Apply H:                               594.209   582.533   7.5% |--|
     HMM T:                                 11.677    11.677   0.2% |
   diagonalize:                             22.124    22.124   0.3% |
   rotate_psi:                             275.392   275.392   3.6% ||
  calc. matrices:                         2294.792  1090.123  14.1% |-----|
   Apply H:                               1204.669  1181.979  15.3% |-----|
    HMM T:                                  22.691    22.691   0.3% |
  diagonalize:                             469.286   469.286   6.1% |-|
  rotate_psi:                              537.478   537.478   6.9% |--|
 Density:                                  525.248     0.009   0.0% |
  Atomic density matrices:                   1.992     1.992   0.0% |
  Mix:                                     194.007   194.007   2.5% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          329.088   329.079   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              343.657     1.929   0.0% |
  Atomic:                                   68.067    37.240   0.5% |
   XC Correction:                           30.827    30.827   0.4% |
  Calculate atomic Hamiltonians:           150.684   150.684   1.9% ||
  Communicate:                               2.918     2.918   0.0% |
  Poisson:                                   1.078     1.078   0.0% |
  XC 3D grid:                              118.981   118.981   1.5% ||
 Orthonormalize:                            24.795     0.004   0.0% |
  calc_s_matrix:                             3.962     3.962   0.1% |
  inverse-cholesky:                          0.389     0.389   0.0% |
  projections:                              13.946    13.946   0.2% |
  rotate_psi_s:                              6.494     6.494   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.748    42.748   0.6% |
-------------------------------------------------------------------
Total:                                              7744.499 100.0%

Memory usage: 930.36 MiB
Date: Mon Mar 27 09:31:57 2023
