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

User:   lacmarco@node055.cluster
Date:   Sat Mar 25 05:03:29 2023
Arch:   x86_64
Pid:    59309
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.90 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   PAu    Pd                   
              Pd    Pd       Pd    Au          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                APd             Au             
           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 Au     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 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 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)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:05:24  -140.510642
iter:   2 05:06:06  -131.434978  -1.32  -1.21
iter:   3 05:06:49  -133.129539  -1.49  -1.27
iter:   4 05:07:32  -146.787717  -0.96  -1.27
iter:   5 05:08:15  -127.260348  -0.65  -1.28
iter:   6 05:08:58  -115.844196  -1.67  -1.68
iter:   7 05:09:42  -111.320768  -1.71  -1.79
iter:   8 05:10:23  -111.274851  -2.39  -1.81
iter:   9 05:11:08  -110.281860  -2.27  -1.88
iter:  10 05:11:52  -108.971430  -2.23  -1.96
iter:  11 05:12:37  -108.843376  -2.73  -2.09
iter:  12 05:13:33  -108.779387c -3.09  -2.16
iter:  13 05:14:20  -108.719328c -3.17  -2.24
iter:  14 05:15:05  -108.663310c -3.01  -2.34
iter:  15 05:15:49  -108.597427c -3.48  -2.54
iter:  16 05:16:33  -108.571550c -3.82  -2.69
iter:  17 05:17:18  -108.564890c -3.95  -2.82
iter:  18 05:18:01  -108.560426c -4.27  -2.94
iter:  19 05:18:45  -108.554547c -4.26  -2.97
iter:  20 05:19:30  -108.554527c -4.86  -3.08
iter:  21 05:20:19  -108.555764c -4.89  -3.12
iter:  22 05:21:05  -108.555275c -5.06  -3.16
iter:  23 05:21:49  -108.554465c -5.60  -3.21
iter:  24 05:22:34  -108.553954c -5.09  -3.29
iter:  25 05:23:19  -108.554403c -5.23  -3.54
iter:  26 05:24:03  -108.554149c -5.92  -3.83
iter:  27 05:24:51  -108.553974c -6.09  -3.98
iter:  28 05:25:35  -108.553886c -6.16  -4.13c
iter:  29 05:26:23  -108.553797c -6.62  -4.11c
iter:  30 05:27:08  -108.553756c -7.06  -4.34c
iter:  31 05:27:52  -108.553727c -7.19  -4.41c
iter:  32 05:28:35  -108.553681c -7.46c -4.45c

Converged after 32 iterations.

Dipole moment: (-0.458884, -1.153297, 0.179190) |e|*Ang

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

Kinetic:       -180.535491
Potential:      +21.705481
External:        +0.000000
XC:             +54.018716
Entropy (-ST):   -2.100701
Local:           -2.692036
--------------------------
Free energy:   -109.604032
Extrapolated:  -108.553681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49382    1.46625
  0   283     -0.46131    1.32987
  0   284     -0.43227    1.19499
  0   285     -0.40510    1.06158

  1   282     -0.46950    1.36588
  1   283     -0.43397    1.20315
  1   284     -0.40667    1.06939
  1   285     -0.39107    0.99152


Fermi level: -0.39277

No gap

Forces in eV/Ang:
  0 Pd    0.18612    0.16263    0.54513
  1 Pd   -0.01098   -0.09903    0.38268
  2 Au    0.50117   -0.22366   -0.52370
  3 Pd    0.01015   -0.11980   -0.01403
  4 Pd    0.11631    0.00898   -0.29713
  5 Pd   -0.00906   -0.20183   -0.30291
  6 Pd   -0.32087   -0.01972    0.04932
  7 Pd   -0.19156    0.15536   -0.30488
  8 Pd    0.05360   -0.06703    0.06690
  9 Au    0.11154    0.10725   -0.19277
 10 Au    0.03884    0.00906    0.05756
 11 Pd    0.17815   -0.26083    0.00782
 12 Pd   -0.13162    0.10928   -0.31722
 13 Pd   -0.15419   -0.16211    0.03854
 14 Au    0.20993   -0.00547    0.09530
 15 Pd    0.04847    0.21725    0.06094
 16 Pd    0.03235   -0.05558    0.19141
 17 Pd   -0.09281    0.20985    0.14111
 18 Au   -0.10248   -0.18910    0.61007
 19 Au    0.01643    0.31916    0.73995
 20 Pd    0.14975   -0.26468    0.15981
 21 Pd    0.24122   -0.03521    0.09186
 22 Pd   -0.00419   -0.02330   -0.25768
 23 Pd   -0.23907    0.09385   -0.34867
 24 Au   -0.35139   -0.12370   -0.51499
 25 Pd   -0.00758    0.22549   -0.20872
 26 Pd    0.17303    0.06423   -0.07509
 27 Pd   -0.40549    0.02327   -0.20672
 28 Au   -0.24243    0.08041    0.39251
 29 Pd    0.27832    0.01573    0.24785
 30 Pd    0.09632    0.16699   -0.04136
 31 Pd   -0.04378   -0.23865    0.21512
 32 Pd   -0.07762    0.17823   -0.11454
 33 Pd    0.09129   -0.14332    0.05112
 34 Pd   -0.02083    0.11707    0.17644
 35 Pd    0.16950   -0.04806    0.01568
 36 Pd    0.03310   -0.00440   -0.15204
 37 Pd   -0.32682    0.02083   -0.47939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298261    0.016263   10.123527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073383    2.188309   10.107282    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637517    4.007690   10.835869    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793582    1.819863   10.886837    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291280    3.664584   11.677751    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483910    1.445292   11.677173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939811    3.295346   12.531622    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157909    1.114642   12.496202    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695344    2.924246   13.352605    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906305    0.743462   13.326638    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386116    2.565487   14.170896    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605215    0.340286   14.165922    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061320    2.209140   14.952644    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264230   -0.016211   14.988219    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813560    1.831297   15.813121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592247    4.051780   15.809684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488051    1.459917   16.641957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270368    3.684671   16.636927    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.166817    1.080196   17.503048    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973540    3.329234   17.516036    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910126    0.706269   18.277248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714106    2.927429   18.270452    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586981    0.364039   19.054724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358326    2.573965   19.045625    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.834175    4.384054   10.017515    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663389    6.617185   10.048142    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.399535    6.234690   10.880730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033933    5.864226   11.686792    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742488    5.503571   12.565941    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512648    5.130734   13.370700    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186698    4.779492   14.161004    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659768    6.570771   15.005877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861552    4.414247   14.972911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391362    6.213935   15.808703    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072399    5.873605   16.640460    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783680    5.490724   17.443609    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488126    5.128721   18.246062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.144384    4.764876   19.032552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:29:27  -118.405700  -1.35
iter:   2 05:30:05  -166.647715  -0.94  -1.71
iter:   3 05:30:50  -115.089965  -1.53  -1.33
iter:   4 05:31:31  -110.247082  -2.05  -1.91
iter:   5 05:32:13  -109.257318  -2.64  -2.20
iter:   6 05:32:59  -109.278318  -3.19  -2.37
iter:   7 05:33:41  -108.987913  -2.88  -2.36
iter:   8 05:34:24  -108.920693  -3.83  -2.56
iter:   9 05:35:06  -108.887053c -3.77  -2.68
iter:  10 05:35:49  -108.872323c -3.72  -2.79
iter:  11 05:36:42  -108.868660c -4.39  -2.97
iter:  12 05:37:24  -108.880123c -4.67  -3.04
iter:  13 05:38:07  -108.867361c -4.89  -2.95
iter:  14 05:38:49  -108.863839c -4.43  -3.11
iter:  15 05:39:31  -108.864538c -4.86  -3.35
iter:  16 05:40:13  -108.863861c -5.43  -3.47
iter:  17 05:40:55  -108.863385c -5.17  -3.58
iter:  18 05:41:38  -108.863190c -5.47  -3.70
iter:  19 05:42:32  -108.863216c -5.94  -3.89
iter:  20 05:43:14  -108.863138c -6.22  -3.84
iter:  21 05:43:57  -108.862951c -6.41  -3.97
iter:  22 05:44:39  -108.862907c -6.47  -4.14c
iter:  23 05:45:21  -108.862917c -6.84  -4.23c
iter:  24 05:46:04  -108.862952c -6.98  -4.28c
iter:  25 05:46:46  -108.863005c -6.94  -4.38c
iter:  26 05:47:29  -108.863011c -7.15  -4.52c
iter:  27 05:48:11  -108.863047c -7.62c -4.53c

Converged after 27 iterations.

Dipole moment: (-0.397889, -1.412265, 0.217456) |e|*Ang

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

Kinetic:       -185.038200
Potential:      +25.162765
External:        +0.000000
XC:             +54.794259
Entropy (-ST):   -2.100038
Local:           -2.731852
--------------------------
Free energy:   -109.913065
Extrapolated:  -108.863047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50344    1.44709
  0   283     -0.47100    1.30848
  0   284     -0.45228    1.22151
  0   285     -0.41973    1.06244

  1   282     -0.48353    1.36402
  1   283     -0.44547    1.18890
  1   284     -0.42383    1.08280
  1   285     -0.40839    1.00582


Fermi level: -0.40723

No gap

Forces in eV/Ang:
  0 Pd    0.10628    0.07180    0.23743
  1 Pd    0.03153   -0.02436    0.11072
  2 Au    0.00411    0.04262   -0.19964
  3 Pd    0.06734    0.09534   -0.05325
  4 Pd   -0.03237    0.02296   -0.16602
  5 Pd   -0.08284   -0.00237   -0.13898
  6 Pd   -0.02022    0.11842   -0.06537
  7 Pd   -0.10467   -0.04035    0.07153
  8 Pd    0.09608    0.05650   -0.09687
  9 Au   -0.01380   -0.08198    0.04426
 10 Au   -0.02861   -0.02538   -0.00088
 11 Pd    0.05423    0.00662    0.01773
 12 Pd    0.01955   -0.03275    0.17201
 13 Pd   -0.04190    0.11399    0.10144
 14 Au   -0.12115    0.04543    0.09384
 15 Pd   -0.00348   -0.02455   -0.00429
 16 Pd    0.08238   -0.00983   -0.07255
 17 Pd    0.10301   -0.08835   -0.10157
 18 Au    0.13219    0.05093    0.25078
 19 Au    0.10357   -0.08701    0.27494
 20 Pd    0.05262   -0.03423    0.04323
 21 Pd    0.02511   -0.01332    0.05840
 22 Pd   -0.02067    0.01000   -0.08203
 23 Pd   -0.15526    0.08135   -0.11047
 24 Au   -0.02194   -0.03996   -0.06598
 25 Pd    0.01322   -0.12554    0.02148
 26 Pd   -0.02943   -0.00761   -0.08579
 27 Pd   -0.08352   -0.07863   -0.14873
 28 Au    0.05072   -0.06596   -0.28008
 29 Pd    0.01191   -0.00911   -0.07942
 30 Pd    0.03195   -0.00064    0.02153
 31 Pd    0.00671    0.15070    0.07927
 32 Pd   -0.11644   -0.14106    0.18644
 33 Pd    0.06815    0.00451   -0.04243
 34 Pd    0.09170    0.02203    0.06677
 35 Pd    0.08108   -0.08559    0.07831
 36 Pd   -0.06693    0.03872   -0.00416
 37 Pd   -0.28891    0.08016   -0.15714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314903    0.028366   10.163719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076778    2.183181   10.129019    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.649672    4.007412   10.800551    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801615    1.828110   10.880345    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290243    3.667451   11.651605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474107    1.440314   11.654023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929993    3.308597   12.525203    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141327    1.113591   12.497378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707717    2.929226   13.342948    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907307    0.736470   13.327271    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383709    2.562760   14.172135    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615645    0.334973   14.168157    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060516    2.207894   14.965165    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255786   -0.006791   15.000861    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804426    1.836428   15.826207    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592973    4.054000   15.810608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498343    1.457484   16.638018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280130    3.679334   16.628456    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179733    1.081685   17.546299    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985914    3.326598   17.565111    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919708    0.696138   18.285977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722635    2.925066   18.279355    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584490    0.364653   19.039222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334780    2.585571   19.024710    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.823446    4.376545    9.997875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664742    6.607905   10.045764    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400161    6.235306   10.869048    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014814    5.855665   11.664756    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742710    5.497808   12.542661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520513    5.130046   13.367282    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192641    4.783310   14.162533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659524    6.582657   15.020069    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846263    4.402070   14.991826    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401379    6.211117   15.804982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082530    5.878884   16.652302    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797017    5.479695   17.453041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481148    5.133102   18.242037    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.103319    4.774641   19.003188    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:49:13  -112.124052  -1.86
iter:   2 05:49:55  -131.720820  -1.46  -1.95
iter:   3 05:50:27  -111.296512  -1.96  -1.57
iter:   4 05:50:58  -109.390138  -2.56  -2.14
iter:   5 05:51:28  -109.035231  -3.16  -2.45
iter:   6 05:51:59  -109.048968  -3.90  -2.71
iter:   7 05:52:30  -108.978666c -3.79  -2.71
iter:   8 05:53:01  -108.972787c -4.43  -2.99
iter:   9 05:53:31  -108.968378c -4.38  -3.07
iter:  10 05:54:02  -108.967506c -4.66  -3.21
iter:  11 05:54:32  -108.966602c -5.29  -3.30
iter:  12 05:55:03  -108.977665c -4.78  -3.38
iter:  13 05:55:34  -108.965171c -5.24  -3.12
iter:  14 05:56:05  -108.965264c -5.37  -3.59
iter:  15 05:56:35  -108.965331c -5.87  -3.68
iter:  16 05:57:06  -108.964976c -5.86  -3.76
iter:  17 05:57:36  -108.964961c -5.92  -4.01c
iter:  18 05:58:07  -108.964867c -6.55  -4.09c
iter:  19 05:58:38  -108.964814c -6.69  -4.20c
iter:  20 05:59:08  -108.964862c -7.00  -4.27c
iter:  21 05:59:46  -108.964802c -7.16  -4.26c
iter:  22 06:00:18  -108.964850c -7.03  -4.36c
iter:  23 06:00:49  -108.964878c -7.19  -4.48c
iter:  24 06:01:20  -108.964870c -7.39  -4.60c
iter:  25 06:01:51  -108.964878c -7.60c -4.87c

Converged after 25 iterations.

Dipole moment: (-1.192785, -2.536643, 0.349435) |e|*Ang

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

Kinetic:       -187.739871
Potential:      +27.345889
External:        +0.000000
XC:             +55.171377
Entropy (-ST):   -2.086307
Local:           -2.699120
--------------------------
Free energy:   -110.008031
Extrapolated:  -108.964878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51080    1.43418
  0   283     -0.47992    1.30104
  0   284     -0.46565    1.23483
  0   285     -0.42806    1.05131

  1   282     -0.49135    1.35207
  1   283     -0.45572    1.18740
  1   284     -0.43255    1.07365
  1   285     -0.41785    1.00027


Fermi level: -0.41779

No gap

Forces in eV/Ang:
  0 Pd    0.04219    0.01273    0.00477
  1 Pd    0.05072   -0.02285    0.01492
  2 Au   -0.04402    0.03056   -0.12856
  3 Pd    0.01178    0.05819   -0.01246
  4 Pd   -0.07829   -0.02150   -0.06200
  5 Pd   -0.06871    0.06621   -0.04470
  6 Pd    0.04415    0.01246    0.04047
  7 Pd    0.00218   -0.00033    0.24052
  8 Pd   -0.01186    0.02583   -0.04454
  9 Au   -0.01442    0.03429    0.04056
 10 Au    0.00496    0.03887   -0.08871
 11 Pd   -0.04284    0.07107   -0.03075
 12 Pd    0.01344   -0.04817    0.11830
 13 Pd    0.11832   -0.01898    0.04121
 14 Au   -0.01242    0.01819   -0.00040
 15 Pd   -0.00919   -0.04263   -0.04604
 16 Pd    0.02573    0.01116   -0.07857
 17 Pd    0.09932   -0.08622   -0.11863
 18 Au    0.08927    0.04468    0.16044
 19 Au    0.03074   -0.05419    0.18858
 20 Pd    0.02813    0.00903    0.05806
 21 Pd   -0.04362   -0.01735    0.02238
 22 Pd   -0.01083    0.03854   -0.02563
 23 Pd   -0.06438    0.04993   -0.01699
 24 Au    0.02424   -0.03414   -0.03101
 25 Pd    0.06131   -0.07401    0.02869
 26 Pd   -0.07281    0.01352   -0.07383
 27 Pd   -0.00316   -0.05485   -0.01485
 28 Au   -0.01150   -0.03656   -0.03110
 29 Pd   -0.03260   -0.01172   -0.09594
 30 Pd    0.00916   -0.04820   -0.01156
 31 Pd   -0.05993    0.01210   -0.03773
 32 Pd    0.00757   -0.01436    0.03501
 33 Pd    0.03152    0.01023   -0.05653
 34 Pd    0.12063   -0.01919    0.03336
 35 Pd    0.01371   -0.04499    0.06449
 36 Pd   -0.07965    0.02562   -0.02420
 37 Pd   -0.16734    0.06179   -0.02631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331343    0.037899   10.189590    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086025    2.175996   10.146162    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.655087    4.008946   10.757774    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807099    1.839122   10.875372    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279188    3.665469   11.626380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458977    1.445668   11.632726    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928132    3.316047   12.529412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131766    1.115247   12.531198    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712007    2.934496   13.332715    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907047    0.740270   13.331192    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383975    2.567766   14.159626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615988    0.340119   14.164439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060429    2.201352   14.984677    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268430   -0.007906   15.013347    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801429    1.841430   15.833179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592531    4.051340   15.804671    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507299    1.457391   16.626700    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298603    3.666468   16.608205    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197876    1.086675   17.598717    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996339    3.321436   17.626274    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930367    0.689440   18.301077    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722906    2.920835   18.288012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581655    0.370614   19.024867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311126    2.599737   19.008076    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.817655    4.366214    9.977289    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674800    6.595445   10.046298    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391477    6.238581   10.851378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000331    5.843690   11.649946    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.737632    5.490706   12.533125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522733    5.128135   13.354265    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198007    4.779777   14.160817    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649449    6.586402   15.023365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839695    4.397003   15.003946    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411942    6.209489   15.795246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105494    5.879821   16.665135    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807336    5.467190   17.467442    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466129    5.138951   18.234384    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.054725    4.788838   18.979591    ( 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 06:02:38  -110.003445  -1.94
iter:   2 06:03:08  -114.217000  -2.08  -2.19
iter:   3 06:03:46  -109.916209  -2.39  -1.91
iter:   4 06:04:30  -109.087120  -3.13  -2.29
iter:   5 06:05:14  -109.076486  -3.49  -2.80
iter:   6 06:05:59  -109.042818c -4.10  -2.76
iter:   7 06:06:43  -109.036200c -4.30  -3.01
iter:   8 06:07:29  -109.033154c -4.38  -3.14
iter:   9 06:08:14  -109.031751c -4.87  -3.27
iter:  10 06:08:58  -109.038529c -4.85  -3.39
iter:  11 06:09:43  -109.030775c -5.20  -3.21
iter:  12 06:10:26  -109.030334c -5.27  -3.54
iter:  13 06:11:11  -109.030282c -5.75  -3.69
iter:  14 06:11:55  -109.030236c -5.94  -3.80
iter:  15 06:12:38  -109.030105c -5.76  -3.89
iter:  16 06:13:22  -109.030047c -6.37  -4.06c
iter:  17 06:14:16  -109.030103c -6.79  -4.03c
iter:  18 06:15:06  -109.030003c -6.52  -4.08c
iter:  19 06:15:50  -109.029977c -6.65  -4.18c
iter:  20 06:16:28  -109.029989c -7.15  -4.30c
iter:  21 06:17:01  -109.029997c -7.04  -4.37c
iter:  22 06:17:34  -109.030034c -7.06  -4.47c
iter:  23 06:18:08  -109.029994c -7.50c -4.49c

Converged after 23 iterations.

Dipole moment: (-1.580600, -2.941794, 0.394810) |e|*Ang

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

Kinetic:       -190.734924
Potential:      +29.755592
External:        +0.000000
XC:             +55.676203
Entropy (-ST):   -2.067015
Local:           -2.693357
--------------------------
Free energy:   -110.063501
Extrapolated:  -109.029994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52377    1.43369
  0   283     -0.49315    1.30164
  0   284     -0.47797    1.23118
  0   285     -0.43673    1.02919

  1   282     -0.50014    1.33305
  1   283     -0.46846    1.18569
  1   284     -0.44246    1.05780
  1   285     -0.42858    0.98845


Fermi level: -0.43089

No gap

Forces in eV/Ang:
  0 Pd    0.02541   -0.00492   -0.04163
  1 Pd    0.02348   -0.04340    0.02045
  2 Au   -0.08567    0.01393   -0.04022
  3 Pd   -0.04304    0.01390    0.01312
  4 Pd   -0.03342   -0.04727    0.00301
  5 Pd    0.02096    0.02765    0.02801
  6 Pd    0.02578   -0.04354    0.04436
  7 Pd    0.05939   -0.01776    0.09662
  8 Pd   -0.04338    0.02653   -0.01942
  9 Au   -0.01949    0.02209    0.01196
 10 Au   -0.01404    0.01659   -0.05830
 11 Pd   -0.00413    0.03538   -0.05823
 12 Pd    0.03903   -0.01472    0.11028
 13 Pd    0.02583   -0.02244    0.03707
 14 Au   -0.00129   -0.01300    0.00264
 15 Pd    0.02115   -0.01833   -0.04812
 16 Pd    0.04676   -0.00459   -0.06100
 17 Pd    0.04224   -0.02621   -0.03484
 18 Au   -0.00084    0.01495    0.05345
 19 Au   -0.04044    0.01292    0.06234
 20 Pd   -0.00249    0.01902   -0.00689
 21 Pd   -0.06923   -0.01265   -0.02122
 22 Pd    0.02451    0.03420   -0.00433
 23 Pd    0.02937    0.02135    0.02293
 24 Au    0.03811    0.02007    0.02131
 25 Pd    0.00015    0.01283    0.05835
 26 Pd   -0.03511    0.02774   -0.01466
 27 Pd    0.02951    0.01085    0.05060
 28 Au    0.01334   -0.01243   -0.00464
 29 Pd   -0.05235    0.02872   -0.09247
 30 Pd   -0.00423    0.00662   -0.03299
 31 Pd    0.00773   -0.03924   -0.00049
 32 Pd    0.04537   -0.01847    0.02644
 33 Pd   -0.00637   -0.01130   -0.04103
 34 Pd    0.05987   -0.02482   -0.00376
 35 Pd   -0.03699    0.00236    0.00538
 36 Pd   -0.04839   -0.01618   -0.06950
 37 Pd   -0.02842    0.02802    0.04929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339875    0.040757   10.194858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091022    2.168370   10.155232    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.647678    4.010465   10.739751    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803564    1.843554   10.875361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273124    3.659462   11.618543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457799    1.449086   11.629112    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929204    3.313356   12.535135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135242    1.113487   12.548904    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708840    2.939254   13.327431    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904883    0.743141   13.333057    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382026    2.570447   14.150282    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617172    0.344316   14.156653    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065004    2.198421   15.002965    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272577   -0.010180   15.021867    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800098    1.841256   15.836524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595343    4.049283   15.797742    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516141    1.456374   16.616888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308194    3.660693   16.599508    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202277    1.089219   17.621260    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994537    3.322562   17.652468    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933399    0.688889   18.304244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715686    2.918121   18.288098    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583973    0.376040   19.019367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.307366    2.606545   19.004799    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.819434    4.365789    9.972904    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676726    6.594276   10.053086    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385937    6.242906   10.844844    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998361    5.841996   11.650692    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.737940    5.487360   12.528915    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518007    5.131414   13.340331    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199334    4.780830   14.156406    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648548    6.582967   15.026065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842314    4.392682   15.011469    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414387    6.207109   15.787975    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118320    5.877715   16.668717    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806408    5.463867   17.471820    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456563    5.138431   18.223366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.036927    4.796119   18.977149    ( 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 06:19:04  -109.656137  -2.55
iter:   2 06:19:38  -118.166362  -2.06  -2.30
iter:   3 06:20:20  -109.573205  -2.56  -1.76
iter:   4 06:21:10  -109.080610  -3.20  -2.40
iter:   5 06:21:59  -109.056261  -3.92  -2.99
iter:   6 06:22:49  -109.054109c -4.62  -3.23
iter:   7 06:23:39  -109.052306c -4.85  -3.30
iter:   8 06:24:31  -109.052644c -4.98  -3.43
iter:   9 06:25:24  -109.051470c -5.41  -3.47
iter:  10 06:26:17  -109.050884c -5.83  -3.62
iter:  11 06:27:24  -109.050547c -5.63  -3.70
iter:  12 06:28:14  -109.050438c -5.85  -3.91
iter:  13 06:29:04  -109.050437c -6.29  -3.99
iter:  14 06:29:55  -109.050559c -6.29  -4.08c
iter:  15 06:30:38  -109.050392c -6.67  -4.08c
iter:  16 06:31:20  -109.050312c -6.73  -4.19c
iter:  17 06:32:04  -109.050312c -7.04  -4.47c
iter:  18 06:32:48  -109.050295c -7.31  -4.51c
iter:  19 06:33:34  -109.050306c -7.54c -4.57c

Converged after 19 iterations.

Dipole moment: (-1.689244, -2.950429, 0.395836) |e|*Ang

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

Kinetic:       -191.261728
Potential:      +30.145434
External:        +0.000000
XC:             +55.775605
Entropy (-ST):   -2.058673
Local:           -2.680280
--------------------------
Free energy:   -110.079642
Extrapolated:  -109.050306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52979    1.43974
  0   283     -0.49825    1.30424
  0   284     -0.48068    1.22258
  0   285     -0.44066    1.02624

  1   282     -0.50389    1.32961
  1   283     -0.47351    1.18822
  1   284     -0.44552    1.05051
  1   285     -0.43230    0.98445


Fermi level: -0.43541

No gap

Forces in eV/Ang:
  0 Pd   -0.00375   -0.00330   -0.02191
  1 Pd    0.00974   -0.01102    0.01174
  2 Au   -0.03198   -0.01071   -0.01489
  3 Pd   -0.01741   -0.01205    0.00552
  4 Pd   -0.01274   -0.02035    0.00037
  5 Pd    0.02520    0.00859    0.00832
  6 Pd   -0.00874   -0.01822    0.03386
  7 Pd    0.03153   -0.00995    0.03405
  8 Pd   -0.02794   -0.00119   -0.00441
  9 Au   -0.00085    0.02273    0.02901
 10 Au    0.02111    0.02106   -0.02927
 11 Pd   -0.01204    0.02287   -0.03985
 12 Pd    0.00769   -0.00748    0.04564
 13 Pd    0.02618   -0.01771    0.00405
 14 Au    0.02964   -0.02163    0.00014
 15 Pd    0.01899   -0.02463   -0.03171
 16 Pd    0.00265    0.00600   -0.00929
 17 Pd   -0.00082    0.01840    0.00623
 18 Au   -0.00751   -0.00619    0.02755
 19 Au   -0.04204    0.01547    0.03790
 20 Pd   -0.01115    0.00919   -0.00781
 21 Pd   -0.01815   -0.00787   -0.03017
 22 Pd    0.02090    0.01951   -0.02952
 23 Pd    0.00940    0.01810    0.00579
 24 Au    0.00410    0.01398    0.03083
 25 Pd    0.00082    0.02604    0.02186
 26 Pd    0.00051    0.01125   -0.01507
 27 Pd    0.02577    0.00855    0.02612
 28 Au   -0.01724    0.00024    0.03485
 29 Pd   -0.01252    0.01174   -0.06269
 30 Pd   -0.00882   -0.00900   -0.03021
 31 Pd    0.00936   -0.03145    0.00838
 32 Pd    0.02875   -0.01324   -0.00463
 33 Pd    0.01140   -0.00141   -0.02547
 34 Pd   -0.01152   -0.01462    0.00347
 35 Pd   -0.02206    0.01033    0.00306
 36 Pd   -0.01710   -0.02292   -0.06688
 37 Pd   -0.00218    0.02232    0.04227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344373    0.042669   10.197690    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095119    2.163267   10.162769    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640920    4.009500   10.726172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800603    1.844560   10.875382    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268196    3.654294   11.612438    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459781    1.451661   11.626213    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927419    3.311178   12.542154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139654    1.111102   12.562649    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704569    2.941463   13.323405    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903994    0.747255   13.338918    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384598    2.574801   14.141756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616406    0.349511   14.147541    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067829    2.195628   15.019096    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278310   -0.012835   15.027196    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803272    1.838420   15.839183    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599382    4.044394   15.789946    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520931    1.456847   16.610925    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313275    3.660366   16.595582    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.204845    1.089658   17.639609    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988781    3.324598   17.674626    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933916    0.689158   18.305512    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710904    2.915510   18.284405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587778    0.381447   19.010701    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.304361    2.613556   19.002118    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.819718    4.366782    9.974046    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678195    6.596351   10.058932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383589    6.246351   10.838196    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999743    5.841333   11.652521    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735200    5.485268   12.530095    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514976    5.134232   13.324133    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199086    4.779687   14.150085    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649247    6.578262   15.029637    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846157    4.387457   15.015781    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418513    6.205887   15.780446    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122919    5.875053   16.672125    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804147    5.462772   17.475451    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449067    5.135244   18.208103    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.024431    4.803882   18.979680    ( 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 06:34:42  -109.105779  -2.73
iter:   2 06:35:26  -109.530065  -3.29  -2.87
iter:   3 06:36:10  -109.074574  -3.65  -2.37
iter:   4 06:36:54  -109.064140  -4.39  -3.08
iter:   5 06:37:38  -109.062544c -4.87  -3.32
iter:   6 06:38:23  -109.061960c -4.93  -3.39
iter:   7 06:39:07  -109.061236c -5.07  -3.52
iter:   8 06:39:52  -109.060916c -5.47  -3.71
iter:   9 06:40:35  -109.061249c -5.63  -3.85
iter:  10 06:41:20  -109.060890c -5.87  -3.78
iter:  11 06:42:05  -109.060765c -6.06  -3.88
iter:  12 06:42:48  -109.060730c -6.43  -4.14c
iter:  13 06:43:33  -109.060660c -6.40  -4.29c
iter:  14 06:44:18  -109.060632c -6.73  -4.51c
iter:  15 06:45:02  -109.060621c -7.14  -4.59c
iter:  16 06:45:48  -109.060633c -7.44c -4.59c

Converged after 16 iterations.

Dipole moment: (-1.716548, -2.895829, 0.389620) |e|*Ang

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

Kinetic:       -191.474818
Potential:      +30.313392
External:        +0.000000
XC:             +55.811630
Entropy (-ST):   -2.052808
Local:           -2.684434
--------------------------
Free energy:   -110.087037
Extrapolated:  -109.060633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53365    1.44607
  0   283     -0.50057    1.30438
  0   284     -0.48102    1.21329
  0   285     -0.44206    1.02182

  1   282     -0.50640    1.33060
  1   283     -0.47596    1.18902
  1   284     -0.44700    1.04647
  1   285     -0.43327    0.97788


Fermi level: -0.43770

No gap

Forces in eV/Ang:
  0 Pd   -0.01169   -0.00217   -0.00202
  1 Pd   -0.00811    0.01429    0.00661
  2 Au    0.00538   -0.01392    0.00967
  3 Pd    0.00330   -0.01428    0.01209
  4 Pd    0.00566    0.00409   -0.01142
  5 Pd    0.01763   -0.00025    0.00027
  6 Pd   -0.01889   -0.00721    0.01543
  7 Pd    0.01087   -0.00257   -0.01790
  8 Pd    0.00766   -0.00408   -0.00316
  9 Au    0.00021   -0.00084    0.01639
 10 Au    0.01555    0.00177    0.00888
 11 Pd    0.01886    0.00069   -0.01296
 12 Pd   -0.00296    0.00182    0.02233
 13 Pd   -0.01338   -0.00473    0.01243
 14 Au    0.01209   -0.01174    0.00319
 15 Pd    0.00996   -0.00272   -0.03649
 16 Pd    0.02127    0.00239   -0.01109
 17 Pd   -0.01157    0.01882    0.02074
 18 Au   -0.03488   -0.01161   -0.00430
 19 Au   -0.02305    0.01465    0.00264
 20 Pd   -0.00353   -0.00172   -0.00717
 21 Pd   -0.00301    0.00661   -0.02289
 22 Pd    0.00662   -0.00034   -0.02134
 23 Pd    0.00472    0.00838   -0.00101
 24 Au   -0.01623    0.00787    0.03234
 25 Pd   -0.00616    0.01529    0.01613
 26 Pd    0.01833   -0.00504   -0.00256
 27 Pd    0.00292    0.00758    0.00992
 28 Au   -0.00353    0.00309    0.03686
 29 Pd    0.00356   -0.00100   -0.02112
 30 Pd   -0.00134    0.01068   -0.00770
 31 Pd    0.01548   -0.02614    0.01318
 32 Pd   -0.00230   -0.00811    0.00785
 33 Pd    0.00638   -0.00538   -0.03298
 34 Pd   -0.02359   -0.00657   -0.01378
 35 Pd   -0.02250   -0.00403   -0.01167
 36 Pd    0.01463   -0.00485   -0.04423
 37 Pd    0.00371    0.02125    0.03195

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.407    15.407   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.582    81.582   1.3% ||
Hamiltonian:                                11.277     0.077   0.0% |
 Atomic:                                     2.222     1.343   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              5.299     5.299   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.626     3.626   0.1% |
LCAO initialization:                        61.602     0.393   0.0% |
 LCAO eigensolver:                           4.337     0.003   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.403     0.403   0.0% |
  Potential matrix:                          3.804     3.804   0.1% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                              55.719    55.719   0.9% |
 Set positions (LCAO WFS):                   1.153     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.610     0.610   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.684     0.684   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                5954.083   181.806   3.0% ||
 Davidson:                                4970.932   972.030  15.8% |-----|
  Apply H:                                 536.275   523.525   8.5% |--|
   HMM T:                                   12.750    12.750   0.2% |
  Subspace diag:                           869.134     0.046   0.0% |
   calc_h_matrix:                          645.485   123.524   2.0% ||
    Apply H:                               521.961   509.131   8.3% |--|
     HMM T:                                 12.830    12.830   0.2% |
   diagonalize:                             19.312    19.312   0.3% |
   rotate_psi:                             204.290   204.290   3.3% ||
  calc. matrices:                         1806.323   760.258  12.4% |----|
   Apply H:                               1046.065  1020.982  16.6% |------|
    HMM T:                                  25.083    25.083   0.4% |
  diagonalize:                             426.277   426.277   6.9% |--|
  rotate_psi:                              360.893   360.893   5.9% |-|
 Density:                                  482.338     0.009   0.0% |
  Atomic density matrices:                   3.893     3.893   0.1% |
  Mix:                                     202.662   202.662   3.3% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          275.656   275.648   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              303.145     2.054   0.0% |
  Atomic:                                   53.090    32.713   0.5% |
   XC Correction:                           20.376    20.376   0.3% |
  Calculate atomic Hamiltonians:           158.096   158.096   2.6% ||
  Communicate:                               1.889     1.889   0.0% |
  Poisson:                                   1.133     1.133   0.0% |
  XC 3D grid:                               86.884    86.884   1.4% ||
 Orthonormalize:                            15.862     0.003   0.0% |
  calc_s_matrix:                             2.380     2.380   0.0% |
  inverse-cholesky:                          0.276     0.276   0.0% |
  projections:                               9.014     9.014   0.1% |
  rotate_psi_s:                              4.189     4.189   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.883    30.883   0.5% |
-------------------------------------------------------------------
Total:                                              6155.553 100.0%

Memory usage: 897.58 MiB
Date: Sat Mar 25 06:46:04 2023
