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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 07:09:32 2023
Arch:   x86_64
Pid:    69405
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: 175.77 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     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Au     Au             Au          
              Pd      Au    APd                
        Pd             Pd             Pd       
                APd    Au       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:11:16  -143.654102
iter:   2 07:11:54  -145.797508  -1.28  -1.21
iter:   3 07:12:34  -136.416395  -1.68  -1.22
iter:   4 07:13:09  -134.364595  -1.28  -1.26
iter:   5 07:13:45  -122.542096  -0.88  -1.31
iter:   6 07:14:21  -119.522231  -1.16  -1.56
iter:   7 07:14:58  -115.388663  -1.97  -1.78
iter:   8 07:15:34  -112.976868  -2.24  -1.81
iter:   9 07:16:10  -113.184260  -2.29  -1.91
iter:  10 07:16:46  -111.622566  -2.29  -1.92
iter:  11 07:17:22  -111.501410  -2.76  -2.08
iter:  12 07:17:58  -111.403325c -2.80  -2.13
iter:  13 07:18:34  -111.421652c -3.09  -2.25
iter:  14 07:19:11  -111.260941c -2.95  -2.23
iter:  15 07:19:47  -111.237689c -3.35  -2.38
iter:  16 07:20:23  -111.545407  -3.38  -2.50
iter:  17 07:21:02  -111.180301  -3.39  -2.30
iter:  18 07:21:47  -111.151723  -3.72  -2.71
iter:  19 07:22:32  -111.146065c -4.11  -2.95
iter:  20 07:23:19  -111.144455c -4.80  -3.03
iter:  21 07:24:11  -111.143454c -4.64  -3.14
iter:  22 07:24:57  -111.140267c -4.95  -3.30
iter:  23 07:25:40  -111.145309c -5.42  -3.66
iter:  24 07:26:22  -111.140954c -5.89  -3.43
iter:  25 07:27:05  -111.141157c -6.29  -3.76
iter:  26 07:27:48  -111.141395c -6.02  -3.80
iter:  27 07:28:30  -111.141365c -6.56  -3.87
iter:  28 07:29:13  -111.141052c -6.47  -3.95
iter:  29 07:29:55  -111.142639c -6.61  -3.98
iter:  30 07:30:37  -111.141049c -6.45  -3.85
iter:  31 07:31:20  -111.141096c -6.93  -4.10c
iter:  32 07:32:02  -111.141159c -7.21  -4.20c
iter:  33 07:32:45  -111.141168c -7.30  -4.25c
iter:  34 07:33:27  -111.141202c -7.51c -4.32c

Converged after 34 iterations.

Dipole moment: (0.577393, 1.226783, -0.136110) |e|*Ang

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

Kinetic:       -171.278258
Potential:       +9.001693
External:        +0.000000
XC:             +55.045503
Entropy (-ST):   -2.125124
Local:           -2.847577
--------------------------
Free energy:   -112.203763
Extrapolated:  -111.141202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35123    1.44169
  0   291     -0.33312    1.36599
  0   292     -0.29934    1.21164
  0   293     -0.25622    0.99928

  1   290     -0.30740    1.24978
  1   291     -0.29129    1.17289
  1   292     -0.27896    1.11248
  1   293     -0.26459    1.04111


Fermi level: -0.25637

No gap

Forces in eV/Ang:
  0 Pd    0.27907    0.04187    0.28109
  1 Pd    0.20709    0.01647    0.31889
  2 Au    0.12271   -0.32709   -0.95656
  3 Pd   -0.17868    0.01926   -0.12902
  4 Pd    0.11471   -0.21772   -0.31495
  5 Pd   -0.03871    0.03390   -0.42771
  6 Pd   -0.22619   -0.12907   -0.05142
  7 Au    0.07420    0.55119   -0.42231
  8 Au   -0.13781   -0.53175    0.32382
  9 Pd    0.01260    0.28394    0.16808
 10 Pd    0.08862    0.08613    0.26528
 11 Pd   -0.05316    0.16057    0.35060
 12 Pd    0.11212    0.19571    0.15313
 13 Au   -0.15506    0.14397    0.60138
 14 Pd   -0.09915   -0.02049    0.17776
 15 Pd   -0.04148    0.02564    0.32517
 16 Pd   -0.06302    0.08519    0.11850
 17 Pd    0.09073    0.00671    0.06454
 18 Pd    0.15695    0.14758    0.39540
 19 Pd    0.04147    0.01197    0.22822
 20 Pd    0.05916   -0.04481   -0.05814
 21 Pd   -0.03370   -0.06776   -0.10666
 22 Pd    0.05796    0.02033   -0.12515
 23 Pd    0.01347   -0.00609   -0.29006
 24 Pd   -0.09442   -0.14380   -0.04882
 25 Pd   -0.02104    0.14818   -0.27737
 26 Au    0.08345    0.16530   -0.73562
 27 Au   -0.44330   -0.42003   -0.72168
 28 Au   -0.08923    0.00831    0.01229
 29 Au    0.39408    0.12513    0.57368
 30 Pd    0.00497   -0.20070    0.31214
 31 Pd    0.10956    0.16362    0.30329
 32 Pd   -0.11692   -0.14680    0.27979
 33 Pd    0.01289    0.06203    0.13827
 34 Pd    0.03555   -0.06738    0.23653
 35 Pd    0.05559   -0.01886    0.21472
 36 Pd    0.02402   -0.07587   -0.11632
 37 Pd   -0.10368    0.00354   -0.47709
 38 Pd   -0.25908   -0.09154   -0.61508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307556    0.004187   10.097123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095191    2.199859   10.100903    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599671    3.997346   10.792583    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774699    1.833769   10.875337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291120    3.641915   11.675970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480945    1.468865   11.664693    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949278    3.284411   12.521547    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184485    1.154225   12.484459    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676203    2.877774   13.378297    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896411    0.761131   13.362723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391094    2.573194   14.191668    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582084    0.382426   14.200200    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085693    2.217783   14.999678    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264143    0.014397   15.044504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782652    1.829795   15.821366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583252    4.032619   15.836107    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478514    1.473994   16.634666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288722    3.664358   16.629270    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192761    1.113864   17.481581    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976045    3.298515   17.464863    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901067    0.728257   18.255453    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686614    2.924173   18.250601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593196    0.368402   19.067976    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383580    2.563971   19.051486    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859872    4.382044   10.064132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662042    6.609454   10.041277    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390578    6.244797   10.814677    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.030152    5.819896   11.635297    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757807    5.496361   12.527918    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.524224    5.141674   13.403283    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177562    4.742723   14.196354    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675102    6.610998   15.014694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857622    4.381744   15.012345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383521    6.234470   15.817417    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078037    5.855160   16.646469    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772289    5.493644   17.463513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487219    5.121574   18.249634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166697    4.763147   19.032782    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945990    6.951851   19.018983    ( 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 07:34:31  -147.764434  -1.02
iter:   2 07:35:15  -301.060715  -0.11  -1.41
iter:   3 07:35:59  -128.362357  -1.02  -1.04
iter:   4 07:36:43  -114.831537  -1.64  -1.71
iter:   5 07:37:27  -112.629689  -2.22  -2.02
iter:   6 07:38:11  -112.380724  -2.77  -2.14
iter:   7 07:38:56  -112.213195  -2.52  -2.18
iter:   8 07:39:40  -111.685596  -3.38  -2.23
iter:   9 07:40:24  -111.593021  -3.31  -2.47
iter:  10 07:41:08  -111.554345c -3.35  -2.63
iter:  11 07:41:52  -111.553397c -4.10  -2.84
iter:  12 07:42:36  -111.546614c -4.57  -2.87
iter:  13 07:43:20  -111.545797c -4.74  -2.86
iter:  14 07:44:04  -111.537363c -4.04  -2.94
iter:  15 07:44:47  -111.536871c -4.74  -3.21
iter:  16 07:45:31  -111.536136c -4.78  -3.29
iter:  17 07:46:14  -111.534262c -5.18  -3.46
iter:  18 07:46:58  -111.534821c -5.25  -3.54
iter:  19 07:47:42  -111.536417c -5.50  -3.72
iter:  20 07:48:26  -111.534133c -5.80  -3.70
iter:  21 07:49:10  -111.534811c -6.13  -3.83
iter:  22 07:49:54  -111.534705c -6.45  -4.02c
iter:  23 07:50:38  -111.534426c -6.57  -4.09c
iter:  24 07:51:22  -111.534570c -6.86  -4.16c
iter:  25 07:52:06  -111.534677c -6.85  -4.25c
iter:  26 07:52:49  -111.534287c -6.85  -4.38c
iter:  27 07:53:33  -111.534666c -7.14  -4.24c
iter:  28 07:54:18  -111.534643c -7.52c -4.60c

Converged after 28 iterations.

Dipole moment: (0.403501, 1.490003, -0.150959) |e|*Ang

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

Kinetic:       -183.104618
Potential:      +19.407498
External:        +0.000000
XC:             +56.048259
Entropy (-ST):   -2.128839
Local:           -2.821363
--------------------------
Free energy:   -112.599063
Extrapolated:  -111.534643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36253    1.43912
  0   291     -0.34816    1.37937
  0   292     -0.30874    1.19951
  0   293     -0.26915    1.00423

  1   290     -0.32217    1.26300
  1   291     -0.30294    1.17149
  1   292     -0.29127    1.11437
  1   293     -0.26933    1.00517


Fermi level: -0.26830

No gap

Forces in eV/Ang:
  0 Pd    0.20556    0.01799    0.05656
  1 Pd    0.18450    0.06900   -0.10892
  2 Au    0.07912    0.01112   -0.23917
  3 Pd   -0.02773    0.05942   -0.05788
  4 Pd   -0.30229    0.11123   -0.19937
  5 Pd   -0.05650    0.02933   -0.15589
  6 Pd    0.08203    0.20086    0.10875
  7 Au   -0.21368   -0.24360    0.33406
  8 Au    0.15313    0.23147   -0.11161
  9 Pd   -0.09766   -0.19890    0.02991
 10 Pd    0.02639   -0.03503    0.03556
 11 Pd    0.16004   -0.11331   -0.01220
 12 Pd   -0.01443   -0.04666    0.12147
 13 Au    0.04705   -0.02569   -0.10707
 14 Pd   -0.06941    0.00405    0.22341
 15 Pd   -0.07716    0.01237    0.12175
 16 Pd   -0.03127    0.06797    0.11522
 17 Pd    0.04854   -0.03612   -0.00174
 18 Pd    0.17777    0.13489    0.23405
 19 Pd    0.06234   -0.01086    0.23760
 20 Pd    0.05463   -0.02348    0.09094
 21 Pd   -0.04947   -0.03732    0.02891
 22 Pd   -0.05707    0.04675   -0.04249
 23 Pd   -0.01792    0.03503   -0.13986
 24 Pd    0.04133   -0.06523   -0.03254
 25 Pd    0.05086   -0.05985   -0.03876
 26 Au   -0.20382   -0.03329   -0.26305
 27 Au   -0.10846    0.00295   -0.08318
 28 Au    0.04115    0.00963    0.02816
 29 Au   -0.08239   -0.07936   -0.24796
 30 Pd    0.14213    0.02680    0.04229
 31 Pd   -0.08142    0.01218    0.08331
 32 Pd    0.03452    0.03263    0.07424
 33 Pd    0.09117    0.05542    0.21650
 34 Pd    0.03568   -0.04669    0.01169
 35 Pd    0.04389   -0.01369    0.17979
 36 Pd   -0.00990   -0.01762   -0.01318
 37 Pd   -0.09825   -0.02592   -0.21208
 38 Pd   -0.16318   -0.05505   -0.28591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337324    0.007246   10.110620    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120782    2.207845   10.097253    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611527    3.990069   10.741537    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767021    1.840779   10.865645    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260982    3.648447   11.645948    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473750    1.472958   11.636506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952391    3.303064   12.532126    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163001    1.141852   12.510089    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689400    2.889323   13.374479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886039    0.746715   13.370365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396287    2.571593   14.202454    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598237    0.374182   14.207969    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087025    2.217754   15.016963    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265271    0.015322   15.048392    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772473    1.829706   15.850459    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573722    4.034640   15.857891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473451    1.483653   16.650367    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296397    3.660575   16.630756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216313    1.132475   17.517492    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983952    3.297637   17.496821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908589    0.724521   18.263906    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680319    2.918325   18.250998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588449    0.374051   19.060071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381966    2.567651   19.028630    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861948    4.371163   10.059299    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667068    6.606745   10.029826    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.370415    6.245443   10.766754    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.006756    5.809310   11.607442    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759998    5.497631   12.531322    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525432    5.136229   13.391017    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193262    4.740447   14.209094    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669028    6.616582   15.031699    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858367    4.381506   15.027745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393844    6.242153   15.844728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082869    5.848295   16.653893    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778542    5.491655   17.488787    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486758    5.117673   18.245169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153240    4.760399   18.997157    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.921383    6.943442   18.971685    ( 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 07:55:24  -125.164009  -1.55
iter:   2 07:56:08  -189.476349  -0.81  -1.65
iter:   3 07:56:53  -119.603826  -1.51  -1.28
iter:   4 07:57:38  -112.683285  -2.04  -1.88
iter:   5 07:58:22  -111.941218  -2.70  -2.32
iter:   6 07:59:07  -111.898540  -3.18  -2.46
iter:   7 07:59:52  -111.757812c -3.29  -2.51
iter:   8 08:00:37  -111.715339c -4.22  -2.63
iter:   9 08:01:22  -111.689675c -3.81  -2.71
iter:  10 08:02:06  -111.676267c -4.06  -2.89
iter:  11 08:02:51  -111.671319c -4.62  -3.01
iter:  12 08:03:35  -111.683243c -4.45  -3.11
iter:  13 08:04:20  -111.669575c -4.66  -2.95
iter:  14 08:05:04  -111.663492c -4.89  -3.22
iter:  15 08:05:49  -111.663190c -5.22  -3.47
iter:  16 08:06:34  -111.663456c -5.52  -3.50
iter:  17 08:07:19  -111.662778c -5.89  -3.60
iter:  18 08:08:03  -111.662827c -5.53  -3.64
iter:  19 08:08:48  -111.663487c -5.78  -3.85
iter:  20 08:09:32  -111.662482c -6.47  -3.88
iter:  21 08:10:17  -111.663134c -6.28  -3.88
iter:  22 08:11:02  -111.662956c -6.55  -4.02c
iter:  23 08:11:46  -111.662707c -6.73  -4.13c
iter:  24 08:12:31  -111.662575c -6.80  -4.23c
iter:  25 08:13:15  -111.662838c -7.01  -4.28c
iter:  26 08:14:00  -111.662771c -6.96  -4.40c
iter:  27 08:14:43  -111.662725c -7.45c -4.74c

Converged after 27 iterations.

Dipole moment: (0.419114, 1.452699, -0.138858) |e|*Ang

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

Kinetic:       -186.928105
Potential:      +22.559290
External:        +0.000000
XC:             +56.584921
Entropy (-ST):   -2.120986
Local:           -2.818339
--------------------------
Free energy:   -112.723217
Extrapolated:  -111.662725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36988    1.42713
  0   291     -0.35832    1.37875
  0   292     -0.31730    1.19111
  0   293     -0.28089    1.01143

  1   290     -0.33512    1.27532
  1   291     -0.31331    1.17181
  1   292     -0.29937    1.10350
  1   293     -0.27486    0.98131


Fermi level: -0.27860

No gap

Forces in eV/Ang:
  0 Pd    0.15233    0.03282   -0.00998
  1 Pd    0.03327    0.01060    0.06317
  2 Au   -0.05304    0.02625   -0.15897
  3 Pd    0.03185    0.05079    0.03394
  4 Pd   -0.09074   -0.02742   -0.08195
  5 Pd   -0.07332   -0.03277   -0.07322
  6 Pd   -0.03354    0.00021    0.07588
  7 Au   -0.04266    0.00684    0.11558
  8 Au    0.04671    0.03374   -0.04453
  9 Pd    0.04891   -0.01489    0.00912
 10 Pd   -0.02158    0.03560    0.00199
 11 Pd   -0.00948   -0.05121   -0.08411
 12 Pd    0.01885   -0.04871    0.07273
 13 Au    0.05563   -0.02952    0.02492
 14 Pd    0.01078   -0.00938   -0.04671
 15 Pd   -0.00242    0.03443   -0.06100
 16 Pd    0.05935   -0.02157   -0.03962
 17 Pd    0.00216   -0.03816   -0.11774
 18 Pd    0.10870    0.05078    0.02885
 19 Pd    0.05302    0.02093    0.16617
 20 Pd    0.01050   -0.03344    0.16567
 21 Pd   -0.03348    0.01518    0.14078
 22 Pd   -0.07711    0.05280    0.06361
 23 Pd   -0.03811    0.04800    0.00697
 24 Pd    0.06938    0.02118   -0.00877
 25 Pd   -0.02133   -0.01969    0.01373
 26 Au   -0.08712    0.01701   -0.11656
 27 Au   -0.08065    0.01619   -0.01059
 28 Au    0.01686   -0.04009   -0.03549
 29 Au    0.00004   -0.00334   -0.08077
 30 Pd    0.00024    0.03561   -0.05366
 31 Pd   -0.01868   -0.07587    0.03833
 32 Pd    0.08157    0.02003    0.04967
 33 Pd    0.01189   -0.05816   -0.06527
 34 Pd    0.06618    0.00343   -0.20249
 35 Pd    0.01709   -0.00076    0.12144
 36 Pd   -0.03769   -0.00171    0.05631
 37 Pd   -0.08095   -0.02024   -0.00345
 38 Pd   -0.09489   -0.01083   -0.00614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369326    0.012903   10.115861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135133    2.211985   10.106838    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609333    3.988663   10.696527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767356    1.849933   10.865975    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240000    3.645301   11.622891    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461409    1.470225   11.614342    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947252    3.308213   12.545224    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150897    1.142908   12.530534    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698843    2.893509   13.369813    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889204    0.742193   13.375353    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395810    2.576431   14.208269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601865    0.365940   14.202067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090807    2.212798   15.033400    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271811    0.012821   15.057542    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769810    1.828282   15.855162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569967    4.040048   15.859437    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479157    1.484613   16.651172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299886    3.654344   16.616174    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239584    1.146403   17.536072    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993863    3.300207   17.530982    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912889    0.718537   18.288125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673577    2.917900   18.268921    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577145    0.383034   19.064938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376503    2.575153   19.019859    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871078    4.369306   10.056186    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665733    6.604386   10.025779    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.352938    6.249163   10.730055    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.985060    5.804783   11.591423    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762262    5.492811   12.527840    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.528838    5.134959   13.380700    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198470    4.742878   14.208551    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665407    6.609629   15.044642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868500    4.382956   15.041482    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398891    6.237454   15.846093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093468    5.845987   16.631364    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783271    5.490760   17.514747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481808    5.115592   18.250263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137347    4.756852   18.981403    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.898813    6.938561   18.950705    ( 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 08:15:42  -113.712842  -2.01
iter:   2 08:16:22  -130.233078  -1.66  -2.05
iter:   3 08:17:02  -113.334615  -2.22  -1.63
iter:   4 08:17:42  -111.813888  -2.69  -2.18
iter:   5 08:18:22  -111.756203  -3.41  -2.71
iter:   6 08:19:01  -111.737073c -3.87  -2.85
iter:   7 08:19:41  -111.731517c -4.48  -2.99
iter:   8 08:20:21  -111.724708c -4.25  -3.07
iter:   9 08:21:01  -111.725075c -4.95  -3.26
iter:  10 08:21:42  -111.722913c -5.23  -3.30
iter:  11 08:22:22  -111.721575c -4.98  -3.42
iter:  12 08:23:04  -111.720694c -5.42  -3.67
iter:  13 08:23:58  -111.721219c -5.81  -3.78
iter:  14 08:24:51  -111.720120c -6.01  -3.93
iter:  15 08:25:45  -111.720863c -5.98  -3.71
iter:  16 08:26:38  -111.720644c -6.36  -4.08c
iter:  17 08:27:29  -111.720994c -6.60  -4.12c
iter:  18 08:28:13  -111.720812c -6.79  -4.20c
iter:  19 08:28:56  -111.720889c -6.77  -4.37c
iter:  20 08:29:42  -111.720746c -7.09  -4.43c
iter:  21 08:30:25  -111.720815c -7.56c -4.62c

Converged after 21 iterations.

Dipole moment: (0.837294, 1.435077, -0.136588) |e|*Ang

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

Kinetic:       -190.046671
Potential:      +25.077417
External:        +0.000000
XC:             +57.120256
Entropy (-ST):   -2.104536
Local:           -2.819549
--------------------------
Free energy:   -112.773083
Extrapolated:  -111.720815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37802    1.42239
  0   291     -0.36945    1.38656
  0   292     -0.32495    1.18312
  0   293     -0.29116    1.01628

  1   290     -0.34614    1.28324
  1   291     -0.32202    1.16894
  1   292     -0.30547    1.08760
  1   293     -0.28209    0.97093


Fermi level: -0.28790

No gap

Forces in eV/Ang:
  0 Pd    0.05282    0.03205    0.00497
  1 Pd   -0.02109    0.00207    0.10503
  2 Au   -0.03289    0.01222   -0.06442
  3 Pd    0.01698    0.03148    0.05883
  4 Pd   -0.01953   -0.04627   -0.02032
  5 Pd   -0.01465   -0.03618   -0.02155
  6 Pd   -0.03176   -0.02270    0.03917
  7 Au    0.00068    0.02381    0.02310
  8 Au    0.00480   -0.00999   -0.03006
  9 Pd    0.03174    0.02301   -0.01060
 10 Pd   -0.03030    0.00709   -0.04687
 11 Pd   -0.01410    0.01275   -0.08544
 12 Pd    0.05086   -0.00643    0.03988
 13 Au    0.05333    0.01110   -0.04597
 14 Pd    0.04709   -0.02172   -0.00378
 15 Pd    0.01891   -0.01369   -0.02184
 16 Pd    0.00022   -0.02999   -0.02537
 17 Pd    0.00050    0.00927   -0.03773
 18 Pd    0.02933    0.00454   -0.00120
 19 Pd    0.03127    0.03959    0.07201
 20 Pd    0.01864   -0.02022    0.08417
 21 Pd    0.01087    0.00953    0.06565
 22 Pd   -0.03229   -0.00036    0.00750
 23 Pd   -0.03276    0.01902    0.01961
 24 Pd   -0.00258    0.05763    0.02245
 25 Pd   -0.02486    0.04141    0.05018
 26 Au   -0.00813   -0.01612   -0.02821
 27 Au    0.00402    0.01013   -0.01201
 28 Au   -0.01564   -0.01979   -0.03364
 29 Au   -0.00623    0.00581   -0.07113
 30 Pd   -0.02133   -0.00879   -0.10160
 31 Pd    0.04603   -0.05331    0.02736
 32 Pd    0.05683   -0.04066    0.01516
 33 Pd   -0.01776   -0.02728   -0.05494
 34 Pd   -0.00367   -0.00216   -0.03566
 35 Pd   -0.01015    0.00447    0.07167
 36 Pd   -0.02048   -0.00318    0.02195
 37 Pd   -0.04489    0.02313   -0.01383
 38 Pd   -0.07154   -0.00004    0.04729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390426    0.019640   10.120359    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139970    2.214638   10.124623    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605875    3.988633   10.666302    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768571    1.858092   10.873115    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227041    3.638437   11.608856    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454858    1.464836   11.600531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941472    3.308985   12.556036    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144556    1.145331   12.542862    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703940    2.894390   13.363882    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893115    0.742451   13.376453    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392107    2.578580   14.204811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603197    0.364548   14.189463    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099638    2.210748   15.046445    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281423    0.014101   15.054351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774386    1.824663   15.860559    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570251    4.039777   15.860347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479823    1.482025   16.650206    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302162    3.653504   16.607086    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253836    1.153769   17.546760    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002352    3.306608   17.555772    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918004    0.713355   18.308154    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672406    2.918215   18.283260    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568737    0.386228   19.065953    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369994    2.580493   19.016602    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873306    4.375497   10.057889    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662474    6.609622   10.030070    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.344108    6.248019   10.708066    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.975884    5.803017   11.580379    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760791    5.488834   12.522502    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.529394    5.134763   13.366155    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199134    4.741653   14.195694    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670430    6.600971   15.055033    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879545    4.377136   15.050002    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399209    6.233458   15.842736    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096483    5.843923   16.621613    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784038    5.490857   17.536288    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477441    5.113891   18.254022    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124353    4.758921   18.969192    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.878233    6.935874   18.944203    ( 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 08:31:27  -112.368838  -2.30
iter:   2 08:32:09  -115.123953  -2.31  -2.29
iter:   3 08:32:51  -112.276273  -2.62  -2.03
iter:   4 08:33:33  -111.830735  -3.33  -2.37
iter:   5 08:34:16  -111.753482  -3.98  -2.79
iter:   6 08:34:58  -111.751080c -4.59  -3.11
iter:   7 08:35:41  -111.746040c -4.51  -3.21
iter:   8 08:36:24  -111.745142c -4.91  -3.39
iter:   9 08:37:07  -111.745212c -5.37  -3.49
iter:  10 08:37:49  -111.744028c -5.50  -3.59
iter:  11 08:38:32  -111.745959c -5.49  -3.73
iter:  12 08:39:14  -111.744107c -5.99  -3.74
iter:  13 08:39:56  -111.744399c -6.24  -3.94
iter:  14 08:40:38  -111.744373c -6.39  -4.06c
iter:  15 08:41:21  -111.744287c -6.31  -4.11c
iter:  16 08:42:03  -111.744282c -6.69  -4.25c
iter:  17 08:42:45  -111.744127c -6.98  -4.31c
iter:  18 08:43:27  -111.744325c -7.39  -4.38c
iter:  19 08:44:09  -111.744094c -7.15  -4.37c
iter:  20 08:44:51  -111.744113c -7.43c -4.47c

Converged after 20 iterations.

Dipole moment: (1.046229, 1.101631, -0.097190) |e|*Ang

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

Kinetic:       -191.561403
Potential:      +26.293598
External:        +0.000000
XC:             +57.386647
Entropy (-ST):   -2.094248
Local:           -2.815831
--------------------------
Free energy:   -112.791237
Extrapolated:  -111.744113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38595    1.42571
  0   291     -0.37725    1.38948
  0   292     -0.33070    1.17657
  0   293     -0.29951    1.02246

  1   290     -0.35366    1.28508
  1   291     -0.32935    1.17001
  1   292     -0.30996    1.07457
  1   293     -0.28807    0.96528


Fermi level: -0.29502

No gap

Forces in eV/Ang:
  0 Pd   -0.03794    0.02880   -0.02330
  1 Pd   -0.03015    0.02054    0.05073
  2 Au   -0.00201   -0.00751   -0.01460
  3 Pd    0.00393    0.01201    0.02639
  4 Pd    0.01333   -0.01313   -0.00486
  5 Pd    0.01451   -0.01273   -0.01202
  6 Pd   -0.00040   -0.01231    0.01113
  7 Au    0.01907    0.01807    0.00322
  8 Au   -0.01545   -0.00038   -0.00400
  9 Pd    0.00093    0.01559    0.01016
 10 Pd   -0.00696   -0.00261   -0.02534
 11 Pd    0.00266    0.00928   -0.03577
 12 Pd    0.03049    0.01033    0.01387
 13 Au    0.00913   -0.00857    0.00045
 14 Pd    0.03798   -0.02504    0.01405
 15 Pd    0.03090   -0.03402   -0.00746
 16 Pd    0.01400   -0.03626   -0.03568
 17 Pd   -0.00245   -0.00172   -0.01899
 18 Pd   -0.03190   -0.02884   -0.02086
 19 Pd    0.00778    0.01416   -0.00110
 20 Pd   -0.00672    0.00822    0.00599
 21 Pd    0.02088    0.00546    0.01100
 22 Pd   -0.00437   -0.01723   -0.01661
 23 Pd   -0.00872   -0.01302    0.01549
 24 Pd   -0.03714    0.02769    0.00644
 25 Pd    0.01288    0.04323    0.04174
 26 Au    0.03549   -0.02984    0.00789
 27 Au    0.00832   -0.01123   -0.00624
 28 Au   -0.00543   -0.00476    0.01047
 29 Au   -0.01379    0.01226   -0.03823
 30 Pd   -0.00775    0.00671   -0.04711
 31 Pd    0.03479   -0.01910   -0.00203
 32 Pd   -0.00472   -0.00705   -0.00740
 33 Pd   -0.00534   -0.01937   -0.06039
 34 Pd   -0.00269    0.00553   -0.03782
 35 Pd   -0.02297    0.01448    0.00864
 36 Pd   -0.01464   -0.00034   -0.00287
 37 Pd   -0.01710    0.02575    0.01931
 38 Pd   -0.02829    0.02230    0.05887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389844    0.024183   10.118151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137482    2.217651   10.133005    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605031    3.988146   10.659799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769412    1.861038   10.877426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225543    3.636208   11.605713    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455268    1.462441   11.596808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940843    3.308244   12.559537    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145138    1.146767   12.546647    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703519    2.895616   13.361798    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893719    0.743561   13.377758    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390626    2.578533   14.201108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604121    0.364882   14.182687    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104532    2.211230   15.050447    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284406    0.013018   15.053138    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779552    1.821142   15.863302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573800    4.035804   15.859431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481716    1.477358   16.645897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302261    3.652985   16.603060    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252836    1.151818   17.546211    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004840    3.309300   17.560280    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918109    0.713418   18.312683    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674524    2.918925   18.287327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566522    0.384914   19.064327    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367793    2.579999   19.017890    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869626    4.379778   10.058868    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663570    6.615220   10.035885    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.346145    6.244120   10.705350    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.975399    5.801863   11.578379    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760142    5.487563   12.522867    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.527283    5.135867   13.358027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198650    4.742595   14.187777    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674988    6.597039   15.056423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881115    4.375655   15.050493    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398857    6.230469   15.835286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096850    5.844217   16.614916    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781536    5.492567   17.541204    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474887    5.113611   18.254492    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119963    4.762174   18.969510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.871294    6.938019   18.950045    ( 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 08:45:53  -111.831383  -3.14
iter:   2 08:46:35  -113.635147  -2.87  -2.67
iter:   3 08:47:16  -111.771822  -3.30  -2.11
iter:   4 08:47:58  -111.753970  -4.16  -3.13
iter:   5 08:48:39  -111.751298c -5.03  -3.33
iter:   6 08:49:22  -111.751085c -5.27  -3.46
iter:   7 08:50:04  -111.750609c -5.35  -3.67
iter:   8 08:50:45  -111.750200c -5.89  -3.83
iter:   9 08:51:27  -111.751922c -6.01  -3.90
iter:  10 08:52:09  -111.750525c -6.02  -3.79
iter:  11 08:52:48  -111.750716c -6.56  -4.14c
iter:  12 08:53:29  -111.750630c -6.62  -4.17c
iter:  13 08:54:11  -111.750504c -6.71  -4.23c
iter:  14 08:54:54  -111.750489c -7.01  -4.49c
iter:  15 08:55:37  -111.750215c -7.11  -4.57c
iter:  16 08:56:19  -111.750360c -7.64c -4.46c

Converged after 16 iterations.

Dipole moment: (0.795489, 0.764839, -0.060081) |e|*Ang

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

Kinetic:       -192.138234
Potential:      +26.770332
External:        +0.000000
XC:             +57.466438
Entropy (-ST):   -2.092823
Local:           -2.802485
--------------------------
Free energy:   -112.796771
Extrapolated:  -111.750360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38840    1.43024
  0   291     -0.37885    1.39057
  0   292     -0.33264    1.17944
  0   293     -0.30113    1.02386

  1   290     -0.35383    1.27971
  1   291     -0.33057    1.16940
  1   292     -0.31061    1.07116
  1   293     -0.28985    0.96746


Fermi level: -0.29636

No gap

Forces in eV/Ang:
  0 Pd   -0.01983    0.02705   -0.00344
  1 Pd   -0.01561    0.01811    0.02165
  2 Au   -0.00337   -0.00647   -0.01338
  3 Pd   -0.00061    0.00179    0.00613
  4 Pd    0.00503   -0.01151   -0.00768
  5 Pd    0.01057    0.00152   -0.01417
  6 Pd    0.00202   -0.00368    0.00920
  7 Au    0.00580    0.00102   -0.00114
  8 Au   -0.00560   -0.00810    0.01208
  9 Pd    0.00294    0.01363    0.01589
 10 Pd    0.00875    0.00146   -0.01649
 11 Pd    0.00447    0.00797   -0.02451
 12 Pd    0.01257    0.00568    0.01194
 13 Au    0.01112    0.00294   -0.00918
 14 Pd    0.02015   -0.00564    0.01425
 15 Pd    0.00791   -0.01947    0.00192
 16 Pd    0.00596   -0.01140   -0.00556
 17 Pd    0.00727    0.00026    0.00727
 18 Pd   -0.01874   -0.01628    0.00209
 19 Pd   -0.00567    0.00362    0.00427
 20 Pd   -0.00840    0.00748   -0.00150
 21 Pd    0.01089    0.00110    0.00398
 22 Pd   -0.00764   -0.01282   -0.02627
 23 Pd   -0.00345   -0.00540   -0.00119
 24 Pd   -0.01674    0.01463   -0.00083
 25 Pd    0.00128    0.02476    0.02372
 26 Au    0.01903   -0.00679   -0.00446
 27 Au    0.01612   -0.00475   -0.00952
 28 Au   -0.00615    0.00462    0.00502
 29 Au    0.00022   -0.00345   -0.01789
 30 Pd   -0.01143   -0.00902   -0.01843
 31 Pd    0.01429   -0.00751    0.01058
 32 Pd    0.00439   -0.01130    0.00979
 33 Pd    0.00115   -0.01556   -0.02032
 34 Pd   -0.00693   -0.00519    0.02574
 35 Pd   -0.01339    0.00755    0.00526
 36 Pd   -0.00929    0.00269   -0.00785
 37 Pd   -0.00927    0.01286   -0.00126
 38 Pd   -0.01968    0.01078    0.01871

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.070    15.069   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.774    73.774   1.1% |
Hamiltonian:                                12.684     0.073   0.0% |
 Atomic:                                     3.168     2.075   0.0% |
  XC Correction:                             1.094     1.094   0.0% |
 Calculate atomic Hamiltonians:              5.032     5.032   0.1% |
 Communicate:                                0.074     0.074   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.294     4.294   0.1% |
LCAO initialization:                        54.879     0.483   0.0% |
 LCAO eigensolver:                           5.504     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.823     0.823   0.0% |
  Orbital Layouts:                           0.372     0.372   0.0% |
  Potential matrix:                          4.217     4.217   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              47.622    47.622   0.7% |
 Set positions (LCAO WFS):                   1.270     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.607     0.607   0.0% |
  ST tci:                                    0.268     0.268   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.700     0.700   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                6228.519   170.054   2.6% ||
 Davidson:                                5322.149  1068.925  16.7% |------|
  Apply H:                                 518.262   508.885   7.9% |--|
   HMM T:                                    9.377     9.377   0.1% |
  Subspace diag:                           914.002     0.033   0.0% |
   calc_h_matrix:                          660.153   145.166   2.3% ||
    Apply H:                               514.987   505.378   7.9% |--|
     HMM T:                                  9.609     9.609   0.1% |
   diagonalize:                             21.465    21.465   0.3% |
   rotate_psi:                             232.351   232.351   3.6% ||
  calc. matrices:                         1945.316   909.606  14.2% |-----|
   Apply H:                               1035.710  1016.961  15.8% |-----|
    HMM T:                                  18.749    18.749   0.3% |
  diagonalize:                             421.956   421.956   6.6% |--|
  rotate_psi:                              453.687   453.687   7.1% |--|
 Density:                                  429.784     0.007   0.0% |
  Atomic density matrices:                   1.552     1.552   0.0% |
  Mix:                                     159.317   159.317   2.5% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          268.775   268.769   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              288.108     1.680   0.0% |
  Atomic:                                   58.039    32.012   0.5% |
   XC Correction:                           26.026    26.026   0.4% |
  Calculate atomic Hamiltonians:           124.933   124.933   1.9% ||
  Communicate:                               0.621     0.621   0.0% |
  Poisson:                                   0.955     0.955   0.0% |
  XC 3D grid:                              101.880   101.880   1.6% ||
 Orthonormalize:                            18.424     0.003   0.0% |
  calc_s_matrix:                             2.917     2.917   0.0% |
  inverse-cholesky:                          0.396     0.396   0.0% |
  projections:                              10.231    10.231   0.2% |
  rotate_psi_s:                              4.877     4.877   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.273    34.273   0.5% |
-------------------------------------------------------------------
Total:                                              6419.922 100.0%

Memory usage: 942.70 MiB
Date: Mon Mar 27 08:56:32 2023
