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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 04:26:14 2023
Arch:   x86_64
Pid:    86138
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.39 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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Au      Pd     Pd                
        Pd             Au             Pd       
                PAu             Au             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:28:22  -145.390403
iter:   2 04:29:08  -136.919444  -1.29  -1.20
iter:   3 04:29:57  -145.168865  -1.47  -1.26
iter:   4 04:30:46  -134.339155  -1.33  -1.23
iter:   5 04:31:33  -125.661533  -0.63  -1.31
iter:   6 04:32:21  -118.994711  -1.59  -1.65
iter:   7 04:33:09  -114.464806  -1.92  -1.78
iter:   8 04:33:57  -113.232578  -2.12  -1.83
iter:   9 04:34:45  -113.604664  -2.30  -1.93
iter:  10 04:35:35  -112.511962  -2.57  -1.99
iter:  11 04:36:15  -112.341135  -2.92  -2.11
iter:  12 04:37:02  -112.215192  -2.90  -2.17
iter:  13 04:37:51  -112.130549c -3.39  -2.23
iter:  14 04:38:38  -112.014238c -2.85  -2.30
iter:  15 04:39:25  -112.024428c -3.35  -2.44
iter:  16 04:40:06  -112.048028c -3.86  -2.53
iter:  17 04:40:51  -111.968521c -3.94  -2.50
iter:  18 04:41:39  -111.960505c -3.68  -2.69
iter:  19 04:42:28  -111.959328c -4.44  -2.84
iter:  20 04:43:15  -111.955758c -4.25  -2.90
iter:  21 04:44:04  -111.955123c -4.72  -3.02
iter:  22 04:44:51  -111.953803c -4.80  -3.13
iter:  23 04:45:42  -111.956000c -4.80  -3.37
iter:  24 04:46:27  -111.951636c -5.56  -3.27
iter:  25 04:47:17  -111.951178c -5.95  -3.71
iter:  26 04:48:04  -111.950718c -5.85  -3.79
iter:  27 04:48:55  -111.950604c -6.11  -4.02c
iter:  28 04:49:43  -111.950552c -6.55  -4.17c
iter:  29 04:50:33  -111.950640c -7.04  -4.25c
iter:  30 04:51:23  -111.950619c -7.44c -4.27c

Converged after 30 iterations.

Dipole moment: (1.337881, 0.039796, -0.085965) |e|*Ang

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

Kinetic:       -184.931500
Potential:      +20.015571
External:        +0.000000
XC:             +56.844721
Entropy (-ST):   -2.186728
Local:           -2.786047
--------------------------
Free energy:   -113.043983
Extrapolated:  -111.950619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39992    1.42913
  0   291     -0.35927    1.25016
  0   292     -0.34283    1.17169
  0   293     -0.31976    1.05797

  1   290     -0.37452    1.32016
  1   291     -0.35652    1.23724
  1   292     -0.34231    1.16916
  1   293     -0.30600    0.98923


Fermi level: -0.30815

No gap

Forces in eV/Ang:
  0 Pd    0.28244    0.05425    0.59226
  1 Pd    0.19726   -0.10268    0.35317
  2 Pd   -0.25184   -0.03513    0.04609
  3 Pd   -0.05815    0.19677    0.07982
  4 Au   -0.04106   -0.26761   -0.73274
  5 Pd   -0.05070   -0.02169   -0.21101
  6 Pd    0.14148   -0.15125   -0.26127
  7 Pd   -0.03351   -0.16014   -0.02371
  8 Pd    0.10264   -0.05478   -0.07315
  9 Pd   -0.11068    0.08181    0.17384
 10 Pd   -0.12626   -0.12835    0.06379
 11 Pd   -0.02209    0.17651    0.05301
 12 Pd   -0.00510   -0.26155   -0.11037
 13 Pd    0.09375    0.13257   -0.33509
 14 Pd   -0.11370   -0.09837   -0.05328
 15 Pd    0.03554    0.16061   -0.02612
 16 Au   -0.14059    0.21472   -0.30591
 17 Pd    0.04920    0.18226    0.12740
 18 Au    0.54583    0.26002    0.34455
 19 Pd    0.12161    0.00350    0.33406
 20 Pd    0.07434   -0.00631   -0.04832
 21 Pd   -0.15742    0.13848   -0.03755
 22 Au   -0.45394    0.02542    0.54349
 23 Pd    0.03658    0.35324   -0.02245
 24 Pd    0.01553    0.01358    0.28424
 25 Pd   -0.15525    0.03741    0.07737
 26 Au    0.00688    0.11980   -0.52681
 27 Pd    0.14237    0.09142   -0.40085
 28 Pd    0.01005    0.04588   -0.10303
 29 Pd   -0.28414   -0.00092    0.21384
 30 Au   -0.09421    0.15556    0.19696
 31 Pd    0.20337    0.05509   -0.16783
 32 Au    0.22657   -0.05458    0.00079
 33 Pd   -0.30977   -0.14464   -0.11830
 34 Pd    0.02341   -0.39178    0.09918
 35 Pd    0.25683   -0.14934    0.36841
 36 Pd   -0.06927   -0.16420   -0.11393
 37 Pd   -0.10982   -0.13955   -0.33808
 38 Au    0.02296   -0.16296    0.09679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307892    0.005425   10.128240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094207    2.187944   10.104330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562216    4.026542   10.892848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786752    1.851520   10.896221    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275542    3.636925   11.634190    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479745    1.463305   11.686364    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986045    3.282192   12.500563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173713    1.083092   12.524318    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700247    2.925471   13.338599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884083    0.740918   13.363298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369606    2.551745   14.171519    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585191    0.384020   14.170441    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073970    2.172057   14.973327    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289023    0.013257   14.950856    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781197    1.822006   15.798262    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590954    4.046116   15.800978    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.470757    1.486947   16.592225    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284568    3.681912   16.635555    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231647    1.125108   17.476495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984058    3.297667   17.475447    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902585    0.732106   18.256433    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674241    2.944797   18.257511    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542006    0.368910   19.134840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385890    2.599905   19.078246    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870866    4.397781   10.097438    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648620    6.598376   10.076751    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382920    6.240247   10.835558    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.088718    5.871040   11.667379    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767734    5.500117   12.516387    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.456401    5.129069   13.367298    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.167643    4.778348   14.184835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684482    6.600145   14.967582    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891970    4.390965   14.984444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.351255    6.213802   15.791760    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076822    5.822720   16.632733    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792412    5.480595   17.478881    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477889    5.112741   18.249872    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166083    4.748837   19.046682    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.974193    6.944708   19.090170    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:52:39  -123.933785  -1.40
iter:   2 04:53:27  -189.186344  -0.81  -1.67
iter:   3 04:54:19  -120.742289  -1.48  -1.27
iter:   4 04:55:08  -114.018849  -1.96  -1.84
iter:   5 04:55:58  -112.705037  -2.50  -2.18
iter:   6 04:56:49  -112.547591  -3.32  -2.35
iter:   7 04:57:39  -112.422363c -2.83  -2.42
iter:   8 04:58:30  -112.296602c -3.76  -2.48
iter:   9 04:59:18  -112.246263c -3.68  -2.64
iter:  10 05:00:10  -112.233636c -3.65  -2.80
iter:  11 05:00:59  -112.228164c -4.42  -2.99
iter:  12 05:01:51  -112.225707c -4.83  -3.06
iter:  13 05:02:41  -112.226998c -4.44  -3.14
iter:  14 05:03:30  -112.226094c -4.89  -3.23
iter:  15 05:04:18  -112.224591c -5.45  -3.39
iter:  16 05:05:08  -112.223359c -5.21  -3.45
iter:  17 05:06:00  -112.223483c -5.24  -3.68
iter:  18 05:06:48  -112.223377c -5.78  -3.81
iter:  19 05:07:39  -112.223404c -6.28  -3.89
iter:  20 05:08:29  -112.223183c -6.30  -3.94
iter:  21 05:09:20  -112.223296c -6.74  -4.05c
iter:  22 05:10:08  -112.223160c -6.42  -4.05c
iter:  23 05:11:00  -112.223158c -6.88  -4.18c
iter:  24 05:11:51  -112.223225c -6.93  -4.27c
iter:  25 05:12:42  -112.223246c -6.88  -4.44c
iter:  26 05:13:34  -112.223278c -7.34  -4.55c
iter:  27 05:14:22  -112.223248c -7.77c -4.64c

Converged after 27 iterations.

Dipole moment: (1.161776, -0.121746, -0.065044) |e|*Ang

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

Kinetic:       -191.639014
Potential:      +25.711703
External:        +0.000000
XC:             +57.615127
Entropy (-ST):   -2.188859
Local:           -2.816635
--------------------------
Free energy:   -113.317677
Extrapolated:  -112.223248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40199    1.40070
  0   291     -0.36595    1.23955
  0   292     -0.35159    1.17080
  0   293     -0.32955    1.06222

  1   290     -0.38432    1.32404
  1   291     -0.36699    1.24444
  1   292     -0.34771    1.15188
  1   293     -0.30569    0.94305


Fermi level: -0.31709

No gap

Forces in eV/Ang:
  0 Pd    0.16954    0.04924    0.22364
  1 Pd    0.17057   -0.10193    0.07942
  2 Pd   -0.04007    0.05372    0.02520
  3 Pd    0.02383    0.01838    0.01966
  4 Au   -0.09066    0.07826   -0.23842
  5 Pd   -0.06657    0.00729   -0.12881
  6 Pd   -0.09292    0.06086    0.10565
  7 Pd   -0.03125    0.08028    0.09524
  8 Pd    0.03865   -0.03680   -0.01409
  9 Pd    0.05850   -0.02478   -0.04506
 10 Pd    0.08786    0.11989   -0.17699
 11 Pd   -0.07495   -0.08880   -0.17483
 12 Pd   -0.05019    0.07198   -0.04250
 13 Pd    0.03392   -0.02986    0.05123
 14 Pd   -0.06673    0.03279    0.00258
 15 Pd   -0.04134    0.02164   -0.00584
 16 Au    0.07781   -0.13671    0.25287
 17 Pd    0.03810   -0.08088   -0.04443
 18 Au   -0.00570   -0.01438    0.17502
 19 Pd    0.15085    0.04291    0.16116
 20 Pd    0.11926   -0.02927    0.02661
 21 Pd   -0.03616   -0.02911    0.00450
 22 Au   -0.06763    0.10579    0.14874
 23 Pd   -0.06631   -0.01494   -0.06409
 24 Pd    0.01406   -0.01490    0.06285
 25 Pd    0.05339   -0.00123    0.05155
 26 Au   -0.04496   -0.01925   -0.17161
 27 Pd   -0.18806   -0.11903   -0.05343
 28 Pd   -0.01512   -0.00581    0.02583
 29 Pd    0.07381   -0.04651   -0.20503
 30 Au    0.00395   -0.06164   -0.25876
 31 Pd   -0.09629    0.00095    0.02342
 32 Au    0.00150    0.00222   -0.01409
 33 Pd    0.01338    0.07941    0.07909
 34 Pd    0.10185    0.17866    0.03655
 35 Pd    0.08030    0.02071    0.17511
 36 Pd   -0.05566   -0.04892   -0.01044
 37 Pd   -0.05923   -0.03984   -0.10744
 38 Au   -0.11652   -0.07802   -0.06297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332581    0.011974   10.165721    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117103    2.174601   10.120836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552241    4.031577   10.896609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788034    1.857913   10.900137    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264800    3.639420   11.591966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471397    1.463610   11.667685    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979140    3.285405   12.506169    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169578    1.088211   12.534109    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706731    2.920257   13.335436    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887947    0.740062   13.362304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376303    2.561867   14.153766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576575    0.378345   14.152681    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068418    2.174008   14.966253    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294795    0.012987   14.948914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771422    1.823359   15.797350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587269    4.052054   15.799761    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.476045    1.476934   16.612786    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289796    3.677224   16.633590    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243237    1.129365   17.503167    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003125    3.302396   17.500382    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917171    0.728794   18.258237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666802    2.944740   18.257159    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.524525    0.380943   19.163113    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379522    2.606186   19.070799    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872737    4.396470   10.110607    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650934    6.599079   10.084067    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.378201    6.240839   10.805179    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071522    5.860186   11.652624    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766320    5.500514   12.516882    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.458045    5.124008   13.349863    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165964    4.775148   14.161200    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678596    6.601480   14.966366    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.897199    4.389985   14.982934    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.345777    6.219173   15.797685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088383    5.833319   16.638912    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806858    5.479500   17.506097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470308    5.103767   18.246192    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157208    4.741399   19.027478    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962079    6.932609   19.085511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:15:40  -115.699309  -1.98
iter:   2 05:16:31  -142.654034  -1.38  -1.94
iter:   3 05:17:23  -115.457119  -1.97  -1.51
iter:   4 05:18:11  -112.808460  -2.46  -2.09
iter:   5 05:19:04  -112.401952  -3.14  -2.45
iter:   6 05:19:53  -112.432323  -3.81  -2.71
iter:   7 05:20:46  -112.323010c -3.76  -2.66
iter:   8 05:21:37  -112.318073c -4.58  -3.03
iter:   9 05:22:29  -112.312930c -4.34  -3.10
iter:  10 05:23:20  -112.312519c -4.81  -3.30
iter:  11 05:24:13  -112.311813c -5.32  -3.39
iter:  12 05:25:06  -112.319009c -4.95  -3.50
iter:  13 05:25:55  -112.311386c -5.33  -3.18
iter:  14 05:26:47  -112.311121c -5.79  -3.67
iter:  15 05:27:38  -112.310918c -6.15  -3.72
iter:  16 05:28:31  -112.310697c -5.93  -3.80
iter:  17 05:29:22  -112.310607c -6.19  -4.09c
iter:  18 05:30:12  -112.310623c -6.55  -4.21c
iter:  19 05:31:03  -112.310845c -6.64  -4.32c
iter:  20 05:31:56  -112.310655c -7.10  -4.12c
iter:  21 05:32:49  -112.310693c -7.36  -4.43c
iter:  22 05:33:39  -112.310764c -7.21  -4.50c
iter:  23 05:34:31  -112.310761c -7.53c -4.67c

Converged after 23 iterations.

Dipole moment: (1.577117, 0.086151, -0.086250) |e|*Ang

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

Kinetic:       -193.195706
Potential:      +26.929175
External:        +0.000000
XC:             +57.836216
Entropy (-ST):   -2.179787
Local:           -2.790553
--------------------------
Free energy:   -113.400654
Extrapolated:  -112.310761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40686    1.39312
  0   291     -0.36944    1.22451
  0   292     -0.35945    1.17661
  0   293     -0.33782    1.07022

  1   290     -0.39171    1.32725
  1   291     -0.37337    1.24310
  1   292     -0.35215    1.14102
  1   293     -0.30695    0.91615


Fermi level: -0.32376

No gap

Forces in eV/Ang:
  0 Pd    0.09585    0.03121    0.07388
  1 Pd    0.11288   -0.05350    0.02727
  2 Pd   -0.00826    0.04068   -0.02648
  3 Pd    0.03541   -0.00652    0.01905
  4 Au   -0.04967    0.01419   -0.17986
  5 Pd   -0.02464    0.00701   -0.07698
  6 Pd   -0.06084    0.04519    0.09833
  7 Pd   -0.03218    0.07939    0.10420
  8 Pd   -0.00046   -0.00785    0.02900
  9 Pd    0.02728   -0.02468   -0.04668
 10 Pd   -0.01229    0.01548   -0.04182
 11 Pd    0.01754   -0.02051   -0.04207
 12 Pd   -0.02144    0.07137    0.07370
 13 Pd   -0.06790   -0.01074    0.07337
 14 Pd    0.02615    0.01561   -0.00440
 15 Pd    0.02357   -0.06674   -0.02992
 16 Au    0.02496   -0.07246    0.00137
 17 Pd    0.05185   -0.04333   -0.14830
 18 Au    0.03419    0.01166    0.05582
 19 Pd    0.04675    0.04180    0.04615
 20 Pd    0.03198   -0.01989    0.02662
 21 Pd    0.02368   -0.04692    0.01594
 22 Au    0.01028    0.02879    0.10881
 23 Pd   -0.06724   -0.05651   -0.00053
 24 Pd   -0.00078   -0.01673    0.02209
 25 Pd    0.08605   -0.01925    0.05478
 26 Au   -0.03698   -0.01511   -0.13312
 27 Pd   -0.13631   -0.05889    0.01570
 28 Pd   -0.04711    0.00929    0.04020
 29 Pd    0.06574    0.00958   -0.11486
 30 Au    0.00481    0.02377   -0.07562
 31 Pd   -0.06330    0.00223    0.04632
 32 Au   -0.06899    0.01783    0.05753
 33 Pd    0.10414    0.01278   -0.00951
 34 Pd    0.03144    0.06400   -0.08719
 35 Pd    0.01087    0.05103    0.06580
 36 Pd    0.01887   -0.00275    0.00671
 37 Pd   -0.06161   -0.00319   -0.04214
 38 Au   -0.12499   -0.04509    0.00849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364531    0.021113   10.204600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.149804    2.157814   10.138485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542378    4.040250   10.894561    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793731    1.862776   10.906394    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250805    3.638860   11.530783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462598    1.464604   11.642798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967825    3.292218   12.521398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161704    1.101560   12.555910    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711217    2.915684   13.337770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892648    0.736744   13.356607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375362    2.567176   14.139487    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575242    0.374970   14.138191    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062150    2.182980   14.973790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287385    0.013081   14.955302    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769607    1.825116   15.795365    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590114    4.045945   15.793729    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480548    1.463347   16.617780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301746    3.670525   16.609511    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.262759    1.137298   17.530203    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021695    3.311710   17.524818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930447    0.723802   18.262835    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664970    2.938892   18.259121    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.511243    0.391751   19.202924    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365758    2.604931   19.066936    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873705    4.393239   10.124782    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664195    6.596717   10.097909    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369867    6.240393   10.760536    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042695    5.846615   11.642330    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757839    5.502975   12.522339    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.465575    5.123288   13.325658    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164558    4.780093   14.140531    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668284    6.603320   14.971076    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891398    4.391716   14.992001    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.356142    6.221588   15.796982    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099392    5.843021   16.628504    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.819297    5.485348   17.535439    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468952    5.096645   18.243883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.140993    4.735290   19.006300    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.935674    6.916893   19.086293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:35:47  -114.534023  -1.94
iter:   2 05:36:40  -135.235861  -1.56  -2.04
iter:   3 05:37:31  -114.455230  -2.10  -1.58
iter:   4 05:38:21  -112.583783  -2.63  -2.17
iter:   5 05:39:06  -112.406372  -3.30  -2.59
iter:   6 05:39:54  -112.438072c -3.90  -2.85
iter:   7 05:40:39  -112.383272c -4.32  -2.76
iter:   8 05:41:25  -112.375275c -4.15  -3.01
iter:   9 05:42:10  -112.373615c -4.58  -3.17
iter:  10 05:42:57  -112.372029c -5.07  -3.28
iter:  11 05:43:45  -112.370677c -5.09  -3.39
iter:  12 05:44:30  -112.370144c -5.17  -3.57
iter:  13 05:45:18  -112.370795c -5.49  -3.71
iter:  14 05:46:06  -112.370255c -5.94  -3.74
iter:  15 05:46:55  -112.370123c -5.99  -3.71
iter:  16 05:47:42  -112.370141c -6.18  -3.95
iter:  17 05:48:32  -112.370068c -6.28  -4.02c
iter:  18 05:49:23  -112.370031c -6.48  -4.07c
iter:  19 05:50:13  -112.369939c -6.67  -4.13c
iter:  20 05:50:59  -112.370069c -7.17  -4.21c
iter:  21 05:51:47  -112.369916c -6.64  -4.18c
iter:  22 05:52:37  -112.369942c -6.92  -4.29c
iter:  23 05:53:23  -112.369961c -7.34  -4.40c
iter:  24 05:54:11  -112.369967c -7.39  -4.71c
iter:  25 05:54:57  -112.369975c -7.69c -4.93c

Converged after 25 iterations.

Dipole moment: (1.785590, 0.303579, -0.107711) |e|*Ang

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

Kinetic:       -194.928457
Potential:      +28.300230
External:        +0.000000
XC:             +58.120707
Entropy (-ST):   -2.164540
Local:           -2.780185
--------------------------
Free energy:   -113.452245
Extrapolated:  -112.369975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41813    1.39369
  0   291     -0.37770    1.21079
  0   292     -0.37067    1.17693
  0   293     -0.35350    1.09271

  1   290     -0.40418    1.33316
  1   291     -0.38400    1.24065
  1   292     -0.36083    1.12890
  1   293     -0.31385    0.89513


Fermi level: -0.33490

No gap

Forces in eV/Ang:
  0 Pd    0.02090   -0.00390   -0.04258
  1 Pd    0.03568   -0.00468   -0.01324
  2 Pd    0.00624   -0.00030   -0.04607
  3 Pd    0.04511    0.00325    0.01369
  4 Au    0.00754   -0.04479   -0.06064
  5 Pd    0.01216   -0.00161   -0.00587
  6 Pd   -0.01423    0.00770    0.05211
  7 Pd   -0.01447    0.03937    0.07215
  8 Pd   -0.04802    0.05507    0.02502
  9 Pd   -0.01371   -0.00121    0.02589
 10 Pd   -0.02942    0.00580   -0.02567
 11 Pd    0.01112    0.02071   -0.03490
 12 Pd    0.02723   -0.00249    0.08435
 13 Pd   -0.03469    0.02093    0.04015
 14 Pd    0.03552   -0.02344   -0.00155
 15 Pd    0.02513   -0.01658   -0.02007
 16 Au    0.00796    0.02007   -0.02970
 17 Pd   -0.00433   -0.02821   -0.05783
 18 Au   -0.03117    0.02733    0.01213
 19 Pd   -0.02198    0.03363   -0.01792
 20 Pd    0.01485   -0.01288    0.00894
 21 Pd    0.06649   -0.03097    0.00856
 22 Au    0.03494   -0.02524    0.00934
 23 Pd   -0.02480   -0.06197   -0.01856
 24 Pd   -0.02266   -0.00292   -0.00417
 25 Pd    0.02822   -0.02122    0.02858
 26 Au    0.04989   -0.01240   -0.05473
 27 Pd   -0.03927    0.02136    0.02661
 28 Pd   -0.05897    0.01595    0.06572
 29 Pd    0.02016    0.03962   -0.02332
 30 Au   -0.04175   -0.00650   -0.02347
 31 Pd    0.02565   -0.02060    0.02801
 32 Au    0.00088    0.00679    0.06994
 33 Pd    0.04214   -0.02290   -0.02283
 34 Pd   -0.01860    0.00720   -0.02827
 35 Pd   -0.03129    0.02993   -0.02668
 36 Pd    0.06524    0.01038   -0.03161
 37 Pd   -0.05328   -0.00935   -0.01922
 38 Au   -0.07797   -0.01218    0.02434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377109    0.023332   10.212679    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164018    2.152005   10.142947    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539552    4.042502   10.888961    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800645    1.865300   10.909966    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247541    3.633121   11.504651    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461210    1.464596   11.634433    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963071    3.294741   12.531342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157767    1.109581   12.570521    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707016    2.921032   13.340790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892211    0.735963   13.358962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372362    2.570330   14.130913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575021    0.376320   14.128386    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063638    2.184247   14.984648    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282680    0.015887   14.960865    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772132    1.822528   15.794610    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593279    4.043891   15.789875    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483046    1.462171   16.617807    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304186    3.665194   16.597713    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.264685    1.143172   17.541185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025345    3.318414   17.531205    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937109    0.720737   18.265021    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671784    2.934050   18.260461    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.510051    0.392380   19.216277    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359185    2.598194   19.062658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871293    4.392103   10.129180    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670328    6.593741   10.105262    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.374042    6.238961   10.740203    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030008    5.845329   11.641097    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748584    5.505566   12.531673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469415    5.127420   13.315868    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158586    4.779793   14.130326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669046    6.601283   14.975100    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891595    4.392669   15.002304    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362118    6.219777   15.794752    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100828    5.846898   16.624167    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820092    5.489858   17.541972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475768    5.095092   18.238708    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129773    4.731665   18.996645    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.919136    6.910442   19.088909    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:56:08  -112.496463  -2.65
iter:   2 05:56:55  -114.427554  -2.82  -2.67
iter:   3 05:57:41  -112.417187  -3.17  -2.08
iter:   4 05:58:26  -112.392096  -3.98  -2.95
iter:   5 05:59:12  -112.388854c -4.70  -3.21
iter:   6 05:59:58  -112.387666c -4.79  -3.33
iter:   7 06:00:45  -112.386776c -4.99  -3.41
iter:   8 06:01:31  -112.386434c -5.35  -3.58
iter:   9 06:02:17  -112.387995c -5.50  -3.70
iter:  10 06:03:03  -112.386076c -5.69  -3.58
iter:  11 06:03:49  -112.386118c -5.89  -3.92
iter:  12 06:04:36  -112.386098c -6.26  -4.04c
iter:  13 06:05:22  -112.385952c -6.44  -4.08c
iter:  14 06:06:08  -112.385903c -6.65  -4.23c
iter:  15 06:06:55  -112.385809c -6.78  -4.36c
iter:  16 06:07:42  -112.385912c -7.23  -4.33c
iter:  17 06:08:30  -112.385854c -7.08  -4.39c
iter:  18 06:09:17  -112.385869c -7.38  -4.53c
iter:  19 06:10:05  -112.385912c -7.60c -4.62c

Converged after 19 iterations.

Dipole moment: (1.786902, 0.377723, -0.114666) |e|*Ang

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

Kinetic:       -195.439857
Potential:      +28.693749
External:        +0.000000
XC:             +58.203827
Entropy (-ST):   -2.157868
Local:           -2.764697
--------------------------
Free energy:   -113.464846
Extrapolated:  -112.385912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42269    1.39481
  0   291     -0.38246    1.21301
  0   292     -0.37459    1.17516
  0   293     -0.36044    1.10580

  1   290     -0.40879    1.33458
  1   291     -0.38769    1.23783
  1   292     -0.36407    1.12373
  1   293     -0.31798    0.89434


Fermi level: -0.33920

No gap

Forces in eV/Ang:
  0 Pd    0.00384   -0.00497   -0.03123
  1 Pd    0.01212   -0.00642   -0.00501
  2 Pd    0.00282    0.00006   -0.00871
  3 Pd    0.01356    0.00668    0.02418
  4 Au    0.02147   -0.03667   -0.01623
  5 Pd    0.02691    0.00871    0.01289
  6 Pd    0.00323   -0.00893    0.00677
  7 Pd    0.00749   -0.00627   -0.00767
  8 Pd   -0.03131    0.05028   -0.00111
  9 Pd   -0.01618    0.00182    0.00984
 10 Pd   -0.03453    0.00293   -0.01088
 11 Pd    0.00400    0.03973   -0.00650
 12 Pd    0.03084   -0.01578    0.05710
 13 Pd   -0.01625    0.00795    0.02822
 14 Pd    0.03276   -0.01798    0.01507
 15 Pd    0.01453    0.00203   -0.00580
 16 Au   -0.01735    0.01904   -0.05644
 17 Pd   -0.01037   -0.00307   -0.02003
 18 Au   -0.00122   -0.00137    0.01022
 19 Pd   -0.01349   -0.00171   -0.01280
 20 Pd   -0.01484    0.00617   -0.01499
 21 Pd    0.02145    0.00887   -0.01521
 22 Au    0.00629   -0.02503   -0.02653
 23 Pd    0.00647   -0.02357    0.00492
 24 Pd   -0.02178    0.01093    0.01454
 25 Pd   -0.01159   -0.00297    0.03703
 26 Au    0.03444   -0.01317   -0.01395
 27 Pd    0.04066    0.03112    0.00921
 28 Pd   -0.03051    0.00989    0.02019
 29 Pd   -0.01667    0.02409   -0.02514
 30 Au   -0.00287   -0.01106    0.01153
 31 Pd    0.02312   -0.00502    0.03040
 32 Au   -0.01776    0.00716    0.04410
 33 Pd    0.02266   -0.00839   -0.02593
 34 Pd   -0.03747   -0.01736   -0.01448
 35 Pd   -0.01386    0.01271   -0.02743
 36 Pd    0.01492   -0.00070   -0.03728
 37 Pd   -0.02254   -0.03227    0.00466
 38 Au   -0.01814   -0.01078    0.02727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.381893    0.023570   10.211964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.170353    2.148985   10.143810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539050    4.043495   10.886595    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804374    1.866851   10.914151    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248893    3.627610   11.494606    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463930    1.465810   11.633186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961520    3.294739   12.535664    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157560    1.111449   12.573881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702072    2.928762   13.341312    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890477    0.735778   13.360428    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367837    2.572537   14.125895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574893    0.381104   14.123660    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067704    2.183159   14.994587    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279619    0.017333   14.966543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776606    1.819812   15.796465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595622    4.043772   15.788132    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482072    1.463223   16.612572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303664    3.662724   16.591786    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.264605    1.144191   17.546448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025579    3.320186   17.532174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.937712    0.720565   18.263813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676119    2.933723   18.258838    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.510307    0.390042   19.216913    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357886    2.593099   19.061729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867913    4.393145   10.132520    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670793    6.592583   10.112324    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.379308    6.236648   10.732293    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030698    5.848153   11.641803    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742136    5.507442   12.536926    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468890    5.131262   13.308407    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156786    4.777651   14.127149    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671449    6.600079   14.980378    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.889233    4.393889   15.010560    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366824    6.218925   15.791480    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097019    5.847197   16.621467    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.818941    5.492886   17.541122    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479036    5.094319   18.232462    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123614    4.726259   18.994206    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.911730    6.906905   19.092599    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:11:17  -112.549682  -3.09
iter:   2 06:12:05  -116.065038  -2.60  -2.57
iter:   3 06:12:51  -112.463532  -3.05  -1.95
iter:   4 06:13:31  -112.396693  -3.93  -2.82
iter:   5 06:14:12  -112.393384c -4.67  -3.38
iter:   6 06:14:53  -112.392998c -5.20  -3.55
iter:   7 06:15:34  -112.392826c -5.32  -3.70
iter:   8 06:16:15  -112.392709c -5.89  -3.85
iter:   9 06:16:55  -112.393014c -6.09  -3.98
iter:  10 06:17:30  -112.392524c -6.29  -3.91
iter:  11 06:18:11  -112.392549c -6.23  -4.15c
iter:  12 06:18:53  -112.392463c -6.65  -4.23c
iter:  13 06:19:34  -112.392470c -7.09  -4.41c
iter:  14 06:20:15  -112.392415c -7.06  -4.39c
iter:  15 06:20:57  -112.392394c -7.08  -4.58c
iter:  16 06:21:40  -112.392476c -7.57c -4.54c

Converged after 16 iterations.

Dipole moment: (1.736764, 0.454154, -0.122601) |e|*Ang

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

Kinetic:       -195.109195
Potential:      +28.396665
External:        +0.000000
XC:             +58.169265
Entropy (-ST):   -2.156021
Local:           -2.771200
--------------------------
Free energy:   -113.470486
Extrapolated:  -112.392476

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42367    1.39549
  0   291     -0.38422    1.21749
  0   292     -0.37531    1.17468
  0   293     -0.36248    1.11187

  1   290     -0.40991    1.33590
  1   291     -0.38808    1.23580
  1   292     -0.36409    1.11982
  1   293     -0.31917    0.89612


Fermi level: -0.34002

No gap

Forces in eV/Ang:
  0 Pd   -0.00979   -0.00180   -0.02169
  1 Pd    0.00947   -0.00519   -0.00588
  2 Pd    0.00616    0.00293   -0.00476
  3 Pd    0.00666   -0.00735    0.01784
  4 Au    0.02508    0.00345   -0.00523
  5 Pd    0.00506    0.00000    0.00211
  6 Pd   -0.00096   -0.01084    0.00078
  7 Pd    0.00551   -0.00632    0.00109
  8 Pd   -0.01682    0.02230    0.00318
  9 Pd   -0.00013    0.00559    0.01019
 10 Pd   -0.00126    0.00472   -0.00554
 11 Pd   -0.00130    0.00956   -0.01098
 12 Pd    0.00292   -0.01690    0.00843
 13 Pd    0.00062    0.01159    0.00321
 14 Pd    0.00867    0.00566   -0.00078
 15 Pd   -0.00079    0.01310   -0.01482
 16 Au   -0.00334    0.01537   -0.02179
 17 Pd   -0.00667   -0.00275    0.00296
 18 Au   -0.01146   -0.00678    0.01317
 19 Pd   -0.00394   -0.00610    0.00340
 20 Pd    0.00835    0.00764   -0.00527
 21 Pd    0.00112    0.00809   -0.01188
 22 Au   -0.00983   -0.01526   -0.03599
 23 Pd   -0.00130   -0.00960   -0.00020
 24 Pd   -0.00910    0.00112    0.01312
 25 Pd    0.00535   -0.00059    0.02569
 26 Au    0.02152   -0.00434   -0.00541
 27 Pd    0.02161    0.01846    0.00640
 28 Pd   -0.00766    0.00433    0.01855
 29 Pd   -0.00499    0.01547   -0.01187
 30 Au   -0.00245   -0.00164   -0.00128
 31 Pd    0.00965   -0.00504    0.00468
 32 Au   -0.00512   -0.00176    0.01300
 33 Pd    0.00486   -0.00686   -0.02364
 34 Pd   -0.03286   -0.00951    0.02267
 35 Pd   -0.00629   -0.00442   -0.00666
 36 Pd   -0.00337   -0.00348   -0.02535
 37 Pd   -0.00335   -0.01817    0.00196
 38 Au   -0.00523   -0.02037    0.01085

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.765    21.764   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.008    99.008   1.4% ||
Hamiltonian:                                14.735     0.106   0.0% |
 Atomic:                                     2.013     1.116   0.0% |
  XC Correction:                             0.896     0.896   0.0% |
 Calculate atomic Hamiltonians:              7.852     7.852   0.1% |
 Communicate:                                0.077     0.077   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 4.622     4.622   0.1% |
LCAO initialization:                        69.226     0.408   0.0% |
 LCAO eigensolver:                           5.627     0.004   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.602     0.602   0.0% |
  Potential matrix:                          4.860     4.860   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                              61.935    61.935   0.9% |
 Set positions (LCAO WFS):                   1.256     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.672     0.672   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.663     0.663   0.0% |
Redistribute:                                0.208     0.208   0.0% |
SCF-cycle:                                6700.818   271.352   3.9% |-|
 Davidson:                                5529.685  1051.879  15.2% |-----|
  Apply H:                                 585.353   571.557   8.2% |--|
   HMM T:                                   13.796    13.796   0.2% |
  Subspace diag:                           967.217     0.050   0.0% |
   calc_h_matrix:                          731.696   152.633   2.2% ||
    Apply H:                               579.063   564.541   8.1% |--|
     HMM T:                                 14.522    14.522   0.2% |
   diagonalize:                             16.825    16.825   0.2% |
   rotate_psi:                             218.646   218.646   3.2% ||
  calc. matrices:                         2043.591   911.425  13.1% |----|
   Apply H:                               1132.166  1105.600  15.9% |-----|
    HMM T:                                  26.567    26.567   0.4% |
  diagonalize:                             503.297   503.297   7.3% |--|
  rotate_psi:                              378.348   378.348   5.5% |-|
 Density:                                  558.021     0.010   0.0% |
  Atomic density matrices:                   1.656     1.656   0.0% |
  Mix:                                     235.089   235.089   3.4% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          321.150   321.141   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              321.595     2.567   0.0% |
  Atomic:                                   42.035    22.001   0.3% |
   XC Correction:                           20.033    20.033   0.3% |
  Calculate atomic Hamiltonians:           175.066   175.066   2.5% ||
  Communicate:                               1.007     1.007   0.0% |
  Poisson:                                   1.347     1.347   0.0% |
  XC 3D grid:                               99.573    99.573   1.4% ||
 Orthonormalize:                            20.165     0.004   0.0% |
  calc_s_matrix:                             3.104     3.104   0.0% |
  inverse-cholesky:                          0.453     0.453   0.0% |
  projections:                              11.729    11.729   0.2% |
  rotate_psi_s:                              4.875     4.875   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.552    33.552   0.5% |
-------------------------------------------------------------------
Total:                                              6939.977 100.0%

Memory usage: 943.14 MiB
Date: Mon Mar 27 06:21:54 2023
