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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 03:53:09 2023
Arch:   x86_64
Pid:    72494
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: 175.95 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             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                APd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     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 03:55:21  -146.336509
iter:   2 03:56:07  -136.696981  -1.28  -1.20
iter:   3 03:56:52  -132.167241  -1.60  -1.26
iter:   4 03:57:39  -172.446016  -0.70  -1.30
iter:   5 03:58:26  -124.888491  -0.88  -1.24
iter:   6 03:59:11  -117.505786  -1.73  -1.71
iter:   7 03:59:56  -115.223916  -2.27  -1.78
iter:   8 04:00:42  -113.926304  -1.74  -1.85
iter:   9 04:01:29  -112.951148  -2.67  -1.94
iter:  10 04:02:29  -113.251385  -2.74  -2.02
iter:  11 04:03:21  -112.584087  -2.84  -2.03
iter:  12 04:04:14  -112.583844  -3.06  -2.11
iter:  13 04:05:01  -112.575528c -3.12  -2.19
iter:  14 04:05:43  -112.660461c -3.45  -2.29
iter:  15 04:06:25  -112.404624c -3.12  -2.37
iter:  16 04:07:13  -112.355446  -3.39  -2.64
iter:  17 04:08:02  -112.346463c -4.06  -2.84
iter:  18 04:08:48  -112.341647c -4.44  -2.96
iter:  19 04:09:39  -112.334003c -4.28  -2.99
iter:  20 04:10:30  -112.336096c -4.49  -3.16
iter:  21 04:11:17  -112.334964c -5.19  -3.18
iter:  22 04:12:07  -112.333420c -5.35  -3.16
iter:  23 04:12:56  -112.333052c -5.11  -3.29
iter:  24 04:13:45  -112.333277c -5.15  -3.36
iter:  25 04:14:36  -112.332778c -5.85  -3.48
iter:  26 04:15:22  -112.333240c -6.00  -3.59
iter:  27 04:16:13  -112.333760c -5.62  -3.65
iter:  28 04:17:02  -112.332893c -5.90  -3.51
iter:  29 04:17:48  -112.332646c -6.32  -3.93
iter:  30 04:18:35  -112.332750c -6.89  -4.08c
iter:  31 04:19:26  -112.332645c -6.87  -4.13c
iter:  32 04:20:14  -112.332736c -7.01  -4.24c
iter:  33 04:21:04  -112.332626c -7.05  -4.30c
iter:  34 04:21:50  -112.332697c -7.45c -4.21c

Converged after 34 iterations.

Dipole moment: (-1.059794, -0.370784, 0.020499) |e|*Ang

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

Kinetic:       -189.914879
Potential:      +23.609426
External:        +0.000000
XC:             +57.852856
Entropy (-ST):   -2.188291
Local:           -2.785954
--------------------------
Free energy:   -113.426842
Extrapolated:  -112.332697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42549    1.38133
  0   291     -0.41469    1.33425
  0   292     -0.38668    1.20460
  0   293     -0.34678    1.00806

  1   290     -0.42424    1.37597
  1   291     -0.40695    1.29945
  1   292     -0.36852    1.11622
  1   293     -0.32306    0.88988


Fermi level: -0.34517

No gap

Forces in eV/Ang:
  0 Pd    0.15123   -0.00980    0.51740
  1 Au    0.15538   -0.09807   -0.14324
  2 Au   -0.01744    0.07022   -0.65489
  3 Pd    0.01153   -0.14163   -0.01950
  4 Au    0.02889    0.08794   -0.44046
  5 Pd   -0.03114   -0.34649   -0.25124
  6 Pd   -0.05734    0.12231    0.10178
  7 Pd   -0.09055   -0.20388    0.14380
  8 Au   -0.02029   -0.06167    0.03313
  9 Pd   -0.11221   -0.21124   -0.06260
 10 Pd    0.09171   -0.18603    0.14284
 11 Pd    0.19807   -0.24176    0.00843
 12 Pd   -0.08119   -0.10713   -0.13485
 13 Pd   -0.03367   -0.02659   -0.02122
 14 Au   -0.11843   -0.05412    0.20361
 15 Pd   -0.02924    0.25633    0.08449
 16 Pd    0.13918   -0.03250   -0.13158
 17 Au    0.05155   -0.06110    0.07632
 18 Pd    0.24879   -0.00290    0.15179
 19 Pd    0.10358    0.02324    0.33151
 20 Pd   -0.12228   -0.06972    0.05858
 21 Pd   -0.04233    0.12093   -0.00241
 22 Au   -0.32188    0.14859    0.38573
 23 Pd    0.03386    0.15391   -0.14233
 24 Pd   -0.04824    0.13097    0.14448
 25 Pd   -0.01999   -0.06042    0.09801
 26 Pd    0.02266    0.28668   -0.02350
 27 Pd   -0.01857    0.09473   -0.20519
 28 Pd   -0.21683    0.26764    0.11966
 29 Pd    0.08676    0.28081    0.23032
 30 Pd    0.14262    0.18682    0.03964
 31 Pd   -0.13454   -0.09601   -0.03668
 32 Pd   -0.15238    0.25204   -0.03029
 33 Pd   -0.10635   -0.07961   -0.20272
 34 Pd    0.22024   -0.11164   -0.19184
 35 Pd    0.16202   -0.03384    0.16196
 36 Pd   -0.14900   -0.08718   -0.00472
 37 Pd   -0.05456   -0.09726   -0.21585
 38 Au    0.12550   -0.05792   -0.09196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294771   -0.000980   10.120754    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090020    2.188405   10.054690    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585656    4.037077   10.822750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793720    1.817681   10.886289    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282538    3.672480   11.663418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481703    1.430826   11.682341    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966164    3.309549   12.536868    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168010    1.078718   12.541070    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687955    2.924783   13.349228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883930    0.711613   13.339655    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391404    2.545978   14.179424    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607207    0.342193   14.165984    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066363    2.187499   14.970880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276282   -0.002659   14.982243    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780725    1.826432   15.823952    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584476    4.055689   15.812040    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498735    1.462225   16.609658    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284804    3.657576   16.630448    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201944    1.098816   17.457220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982256    3.299642   17.475192    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882923    0.725765   18.267124    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685751    2.943042   18.261025    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.555212    0.381228   19.119064    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385619    2.579972   19.066259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864490    4.409521   10.083462    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662147    6.588594   10.078815    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384499    6.256935   10.885889    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072625    5.871372   11.686946    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745048    5.522294   12.538655    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493493    5.157243   13.368947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191327    4.781475   14.169104    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650692    6.585035   14.980697    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854076    4.421628   14.981337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371598    6.220307   15.783319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096505    5.850734   16.603631    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782932    5.492146   17.458237    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469916    5.120443   18.260794    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171609    4.753067   19.058906    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.984448    6.955213   19.071296    ( 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 04:23:07  -114.124595  -1.66
iter:   2 04:23:56  -113.825872  -2.27  -2.12
iter:   3 04:24:51  -116.290160  -2.32  -2.14
iter:   4 04:25:41  -112.796359  -2.88  -1.93
iter:   5 04:26:29  -112.605301  -3.35  -2.47
iter:   6 04:27:20  -112.562920c -3.47  -2.69
iter:   7 04:28:08  -112.538494c -3.54  -2.78
iter:   8 04:28:57  -112.536355c -4.06  -2.99
iter:   9 04:29:49  -112.538791c -4.62  -3.07
iter:  10 04:30:34  -112.533506c -4.81  -3.09
iter:  11 04:31:23  -112.531026c -4.74  -3.17
iter:  12 04:32:12  -112.530985c -5.12  -3.37
iter:  13 04:33:01  -112.530762c -5.39  -3.50
iter:  14 04:33:50  -112.530787c -5.38  -3.66
iter:  15 04:34:37  -112.530640c -5.62  -3.81
iter:  16 04:35:27  -112.530863c -6.06  -3.83
iter:  17 04:36:18  -112.530492c -6.34  -3.87
iter:  18 04:37:06  -112.530516c -6.43  -3.95
iter:  19 04:37:55  -112.530347c -6.54  -4.05c
iter:  20 04:38:45  -112.530299c -6.79  -4.15c
iter:  21 04:39:36  -112.530286c -6.77  -4.20c
iter:  22 04:40:27  -112.530374c -6.89  -4.30c
iter:  23 04:41:16  -112.530261c -7.10  -4.37c
iter:  24 04:42:07  -112.530389c -7.10  -4.21c
iter:  25 04:42:58  -112.530382c -7.27  -4.47c
iter:  26 04:43:45  -112.530393c -7.51c -4.64c

Converged after 26 iterations.

Dipole moment: (-1.302385, -0.178493, 0.002831) |e|*Ang

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

Kinetic:       -195.880279
Potential:      +28.595135
External:        +0.000000
XC:             +58.654927
Entropy (-ST):   -2.185184
Local:           -2.807585
--------------------------
Free energy:   -113.622985
Extrapolated:  -112.530393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43268    1.36842
  0   291     -0.42119    1.31776
  0   292     -0.39281    1.18510
  0   293     -0.36172    1.03180

  1   290     -0.42739    1.34537
  1   291     -0.41382    1.28424
  1   292     -0.37795    1.11248
  1   293     -0.33713    0.90909


Fermi level: -0.35536

No gap

Forces in eV/Ang:
  0 Pd    0.15015   -0.00069    0.27157
  1 Au    0.15382   -0.07335   -0.01422
  2 Au    0.02653   -0.01678   -0.17019
  3 Pd    0.01147    0.01480    0.01571
  4 Au   -0.11272    0.00458   -0.17009
  5 Pd   -0.05754    0.04898   -0.13392
  6 Pd   -0.06661    0.00307    0.01662
  7 Pd   -0.04638    0.12383    0.02986
  8 Au    0.09111    0.03165   -0.05802
  9 Pd    0.00457    0.00826    0.02399
 10 Pd   -0.00110    0.05225   -0.10822
 11 Pd    0.04276    0.02441   -0.00950
 12 Pd    0.01724   -0.00420   -0.01533
 13 Pd   -0.01021    0.03763    0.04816
 14 Au   -0.04221    0.03513   -0.00252
 15 Pd   -0.06279   -0.00083   -0.02196
 16 Pd   -0.00202   -0.08115    0.05622
 17 Au    0.08642   -0.00872   -0.07794
 18 Pd    0.13863    0.01517    0.07998
 19 Pd    0.06842    0.01895    0.19014
 20 Pd   -0.03252   -0.06227    0.06327
 21 Pd    0.00540    0.00532    0.00889
 22 Au   -0.09157    0.05703    0.10592
 23 Pd   -0.02672   -0.01386   -0.08246
 24 Pd   -0.03553    0.00173    0.12907
 25 Pd    0.01628   -0.01722    0.03169
 26 Pd   -0.04269    0.07845   -0.00992
 27 Pd   -0.10875   -0.07183   -0.07608
 28 Pd    0.00773   -0.06504    0.03526
 29 Pd   -0.00099   -0.10943   -0.11460
 30 Pd   -0.00723   -0.04764   -0.06481
 31 Pd   -0.09688    0.00674    0.01777
 32 Pd    0.00324   -0.04604    0.03806
 33 Pd    0.05308    0.02997    0.09028
 34 Pd    0.02071    0.05256    0.04035
 35 Pd    0.06126   -0.02010    0.13694
 36 Pd   -0.02852   -0.00242    0.00941
 37 Pd   -0.04043    0.03486   -0.16824
 38 Au   -0.04192   -0.04207   -0.13878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316542   -0.001290   10.165762    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112333    2.177211   10.049651    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588483    4.036656   10.786908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795383    1.816212   10.887751    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269484    3.675068   11.632540    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473979    1.428786   11.660237    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956731    3.312748   12.541241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160272    1.089083   12.548026    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698577    2.927212   13.342929    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881895    0.707741   13.341129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393388    2.548042   14.169549    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616987    0.339580   14.165022    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066587    2.184512   14.965900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274262    0.001308   14.987616    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772851    1.829458   15.828347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576157    4.061508   15.811317    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501703    1.451596   16.613463    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296515    3.655104   16.622723    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224565    1.100595   17.470462    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992977    3.302486   17.505995    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876140    0.716574   18.276180    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685430    2.946483   18.262051    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.536631    0.391602   19.140866    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383148    2.581839   19.052933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859051    4.412756   10.102510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663668    6.585103   10.084937    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379825    6.273106   10.884139    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058958    5.864816   11.672945    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740980    5.520558   12.545711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495376    5.150407   13.360316    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193741    4.779990   14.162131    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635792    6.583638   14.982014    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850951    4.421845   14.985271    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375603    6.222116   15.789626    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104113    5.854554   16.604112    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794132    5.488918   17.478648    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463003    5.118135   18.261830    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165428    4.755064   19.033442    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.982243    6.948754   19.052278    ( 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 04:45:05  -113.316727  -2.14
iter:   2 04:45:57  -114.819044  -2.29  -2.27
iter:   3 04:46:42  -113.585910  -2.61  -2.10
iter:   4 04:47:31  -112.651091  -3.27  -2.24
iter:   5 04:48:18  -112.612608  -3.83  -2.85
iter:   6 04:49:07  -112.604982c -4.34  -2.98
iter:   7 04:49:55  -112.600734c -4.39  -3.12
iter:   8 04:50:44  -112.599825c -4.75  -3.28
iter:   9 04:51:33  -112.599281c -5.18  -3.41
iter:  10 04:52:22  -112.599040c -5.21  -3.49
iter:  11 04:53:10  -112.599206c -5.29  -3.66
iter:  12 04:54:01  -112.599101c -5.76  -3.77
iter:  13 04:54:49  -112.599578c -6.06  -3.83
iter:  14 04:55:37  -112.598892c -6.11  -3.79
iter:  15 04:56:25  -112.598789c -6.10  -4.03c
iter:  16 04:57:15  -112.598645c -6.28  -4.13c
iter:  17 04:58:06  -112.598609c -6.77  -4.27c
iter:  18 04:59:07  -112.598622c -6.94  -4.34c
iter:  19 05:00:04  -112.598580c -6.98  -4.47c
iter:  20 05:00:53  -112.598669c -7.23  -4.37c
iter:  21 05:01:42  -112.598660c -7.61c -4.65c

Converged after 21 iterations.

Dipole moment: (-1.117619, 0.002098, -0.014073) |e|*Ang

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

Kinetic:       -197.088274
Potential:      +29.527441
External:        +0.000000
XC:             +58.837024
Entropy (-ST):   -2.174375
Local:           -2.787663
--------------------------
Free energy:   -113.685848
Extrapolated:  -112.598660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43874    1.36203
  0   291     -0.42495    1.30069
  0   292     -0.39703    1.16902
  0   293     -0.37113    1.04114

  1   290     -0.43081    1.32711
  1   291     -0.41872    1.27209
  1   292     -0.38380    1.10415
  1   293     -0.34233    0.89756


Fermi level: -0.36289

No gap

Forces in eV/Ang:
  0 Pd    0.10065    0.00354    0.07888
  1 Au    0.08782   -0.02321    0.02056
  2 Au   -0.00468   -0.02167   -0.07741
  3 Pd    0.01265    0.05279    0.01933
  4 Au   -0.03559   -0.03509   -0.12854
  5 Pd   -0.02932    0.08252   -0.06263
  6 Pd   -0.03522   -0.02866    0.00358
  7 Pd   -0.00933    0.08886    0.04557
  8 Au    0.00755    0.00340   -0.04772
  9 Pd    0.02582    0.04520    0.05556
 10 Pd   -0.02327    0.05597   -0.06090
 11 Pd   -0.02699    0.05706    0.00023
 12 Pd    0.02535    0.01454    0.04507
 13 Pd   -0.01186    0.01451    0.01251
 14 Au    0.00375   -0.00989   -0.02529
 15 Pd    0.02013   -0.04479   -0.02860
 16 Pd   -0.01037    0.00394    0.03870
 17 Au    0.00705   -0.03443   -0.12222
 18 Pd    0.03981    0.05117    0.01132
 19 Pd    0.03985    0.01325    0.08810
 20 Pd    0.03107   -0.02294    0.03837
 21 Pd    0.02098   -0.04491    0.01391
 22 Au   -0.02695    0.03143    0.04976
 23 Pd   -0.02522   -0.03881   -0.06149
 24 Pd   -0.00181   -0.04083    0.07526
 25 Pd    0.03806   -0.00406    0.04238
 26 Pd   -0.04336   -0.00226   -0.01118
 27 Pd   -0.09598   -0.04438    0.05218
 28 Pd    0.00502   -0.04568    0.00288
 29 Pd    0.00156   -0.03874   -0.07551
 30 Pd   -0.03609   -0.02527   -0.05859
 31 Pd    0.02070   -0.00287    0.02117
 32 Pd    0.00537   -0.07209    0.05299
 33 Pd    0.01166    0.01231    0.04083
 34 Pd   -0.00505    0.03198   -0.00122
 35 Pd    0.00388   -0.02089    0.06463
 36 Pd    0.04037   -0.00586   -0.00803
 37 Pd   -0.05240    0.05468   -0.06801
 38 Au   -0.07446   -0.00710   -0.05404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342817   -0.000968   10.202111    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.136717    2.168101   10.048999    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588299    4.034129   10.751335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798216    1.822088   10.891096    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259917    3.671568   11.593736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466110    1.435888   11.638457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946885    3.311105   12.544982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154699    1.103642   12.560304    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702853    2.927483   13.333559    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883608    0.710387   13.349765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391728    2.554800   14.158747    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619019    0.344074   14.164900    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069476    2.184135   14.969493    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271065    0.004523   14.991036    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768931    1.827837   15.829051    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576365    4.060327   15.807788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503322    1.448319   16.618838    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302295    3.647532   16.601245    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242666    1.109628   17.479170    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004801    3.305994   17.536160    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877048    0.708634   18.286452    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688089    2.942187   18.264651    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.520688    0.402693   19.162732    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378752    2.578630   19.036010    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856191    4.409249   10.123577    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670141    6.582276   10.095629    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371516    6.282813   10.881316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038324    5.856986   11.673646    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736779    5.517028   12.550495    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497733    5.146641   13.348989    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190964    4.778540   14.150851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.632187    6.581059   14.985322    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848219    4.414268   14.994817    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376976    6.223364   15.794921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109492    5.859160   16.600746    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801130    5.483832   17.498680    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464957    5.114922   18.260740    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153801    4.763119   19.010312    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971317    6.944523   19.035661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:02:56  -113.007343  -2.21
iter:   2 05:03:43  -113.266542  -2.61  -2.41
iter:   3 05:04:31  -113.216612c -2.97  -2.38
iter:   4 05:05:20  -112.666130  -3.49  -2.32
iter:   5 05:06:10  -112.643428  -4.22  -2.91
iter:   6 05:06:57  -112.640951c -4.53  -3.11
iter:   7 05:07:39  -112.638327c -4.40  -3.19
iter:   8 05:08:27  -112.638505c -4.92  -3.41
iter:   9 05:09:24  -112.638061c -5.11  -3.49
iter:  10 05:10:31  -112.637685c -5.34  -3.60
iter:  11 05:11:29  -112.637736c -5.62  -3.65
iter:  12 05:12:40  -112.637485c -5.82  -3.77
iter:  13 05:13:30  -112.637435c -5.90  -3.88
iter:  14 05:14:22  -112.637311c -6.25  -4.02c
iter:  15 05:15:12  -112.637222c -6.39  -4.09c
iter:  16 05:16:00  -112.637259c -6.63  -4.12c
iter:  17 05:16:50  -112.637118c -6.78  -4.12c
iter:  18 05:17:37  -112.637145c -7.04  -4.21c
iter:  19 05:18:26  -112.637145c -6.97  -4.29c
iter:  20 05:19:14  -112.637173c -7.16  -4.38c
iter:  21 05:20:03  -112.637187c -7.40  -4.45c
iter:  22 05:20:54  -112.637176c -7.35  -4.51c
iter:  23 05:21:41  -112.637224c -7.31  -4.53c
iter:  24 05:22:31  -112.637175c -7.90c -4.62c

Converged after 24 iterations.

Dipole moment: (-1.233637, 0.170752, -0.030975) |e|*Ang

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

Kinetic:       -197.382101
Potential:      +29.708453
External:        +0.000000
XC:             +58.886765
Entropy (-ST):   -2.161318
Local:           -2.769634
--------------------------
Free energy:   -113.717834
Extrapolated:  -112.637175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44484    1.35369
  0   291     -0.42971    1.28581
  0   292     -0.40363    1.16219
  0   293     -0.37919    1.04137

  1   290     -0.43497    1.30980
  1   291     -0.42336    1.25641
  1   292     -0.39082    1.09925
  1   293     -0.34660    0.87906


Fermi level: -0.37091

No gap

Forces in eV/Ang:
  0 Pd    0.02701   -0.00701   -0.02291
  1 Au    0.01136   -0.00881    0.01265
  2 Au    0.00043   -0.01578   -0.00222
  3 Pd    0.02317    0.02535    0.00476
  4 Au   -0.00351   -0.03970   -0.06805
  5 Pd    0.01625    0.03335   -0.00304
  6 Pd   -0.01297   -0.02143    0.02274
  7 Pd    0.00875    0.01071    0.03476
  8 Au   -0.02627    0.04045   -0.01859
  9 Pd   -0.00277    0.02652    0.03064
 10 Pd   -0.03066    0.02312   -0.06442
 11 Pd   -0.03716    0.05870   -0.00014
 12 Pd    0.02116    0.00370    0.04983
 13 Pd    0.00887   -0.00549    0.00883
 14 Au    0.03451   -0.00284    0.01571
 15 Pd    0.01031   -0.04332   -0.02233
 16 Pd   -0.02614    0.00721    0.00259
 17 Au    0.00799    0.01676   -0.03411
 18 Pd   -0.00922    0.01471   -0.01755
 19 Pd   -0.00469    0.01003    0.01633
 20 Pd    0.03096    0.00564    0.01664
 21 Pd    0.01173   -0.02844    0.00842
 22 Au    0.01722   -0.00359    0.00768
 23 Pd    0.00660   -0.00849   -0.02083
 24 Pd    0.01214   -0.01180    0.01180
 25 Pd    0.03674    0.01109    0.04986
 26 Pd   -0.01882   -0.03889   -0.00972
 27 Pd   -0.02724    0.02583    0.06455
 28 Pd    0.00648   -0.01023    0.00301
 29 Pd   -0.01007   -0.01256   -0.06778
 30 Pd   -0.03266   -0.00114   -0.03678
 31 Pd    0.02849   -0.03231    0.03386
 32 Pd    0.01642   -0.03414    0.02957
 33 Pd    0.01704   -0.00132    0.01489
 34 Pd   -0.03284   -0.00270   -0.03425
 35 Pd   -0.01425   -0.00402   -0.00664
 36 Pd    0.04751   -0.01515   -0.02336
 37 Pd   -0.05190    0.01349   -0.01603
 38 Au   -0.06031    0.01824    0.01198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353974   -0.001895   10.212111    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.145522    2.163792   10.049562    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588540    4.031771   10.738603    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802006    1.825909   10.892431    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256470    3.666229   11.572934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465906    1.440243   11.630932    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942201    3.308701   12.549459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153735    1.108119   12.568368    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701170    2.932895   13.328839    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882985    0.713283   13.355361    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387882    2.558690   14.147738    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616137    0.351579   14.164793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072555    2.183894   14.975790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271320    0.004704   14.993300    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771566    1.827271   15.832377    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576845    4.055838   15.804397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500946    1.447498   16.620118    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305762    3.647866   16.592208    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247925    1.113432   17.480313    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007814    3.308335   17.548141    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880217    0.706743   18.291667    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689961    2.938380   18.266343    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.517039    0.405832   19.171311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378666    2.577613   19.028287    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856555    4.407796   10.131459    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676283    6.582657   10.105147    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367090    6.282076   10.879251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029444    5.858595   11.680212    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735707    5.515754   12.552893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497330    5.144558   13.337858    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186858    4.778605   14.143329    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633342    6.575851   14.990412    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849046    4.409220   15.000795    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379513    6.223333   15.797811    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107672    5.859667   16.594994    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802220    5.481913   17.504130    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470400    5.111797   18.257541    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143979    4.766279   19.000612    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961522    6.945299   19.031932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:23:44  -112.692554  -2.82
iter:   2 05:24:34  -112.702910  -3.52  -2.88
iter:   3 05:25:21  -112.759752c -3.81  -2.84
iter:   4 05:26:09  -112.652050c -4.26  -2.68
iter:   5 05:26:52  -112.650424c -4.87  -3.32
iter:   6 05:27:40  -112.649600c -4.96  -3.40
iter:   7 05:28:27  -112.649323c -5.11  -3.54
iter:   8 05:29:16  -112.649243c -5.52  -3.68
iter:   9 05:30:03  -112.649521c -5.72  -3.81
iter:  10 05:30:50  -112.649343c -5.86  -3.81
iter:  11 05:31:37  -112.648923c -6.07  -3.71
iter:  12 05:32:26  -112.648808c -6.28  -4.03c
iter:  13 05:33:14  -112.648726c -6.67  -4.16c
iter:  14 05:34:00  -112.648686c -6.69  -4.26c
iter:  15 05:34:49  -112.648692c -6.80  -4.43c
iter:  16 05:35:36  -112.648624c -7.18  -4.55c
iter:  17 05:36:24  -112.648675c -7.32  -4.35c
iter:  18 05:37:11  -112.648673c -7.61c -4.65c

Converged after 18 iterations.

Dipole moment: (-1.440780, 0.198090, -0.034384) |e|*Ang

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

Kinetic:       -197.035183
Potential:      +29.374071
External:        +0.000000
XC:             +58.850699
Entropy (-ST):   -2.155689
Local:           -2.760415
--------------------------
Free energy:   -113.726517
Extrapolated:  -112.648673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44646    1.34944
  0   291     -0.43126    1.28104
  0   292     -0.40651    1.16359
  0   293     -0.38042    1.03461

  1   290     -0.43688    1.30674
  1   291     -0.42471    1.25064
  1   292     -0.39329    1.09867
  1   293     -0.34712    0.86891


Fermi level: -0.37349

No gap

Forces in eV/Ang:
  0 Pd    0.00360   -0.00943   -0.01721
  1 Au    0.00119   -0.00680    0.01819
  2 Au   -0.00361   -0.01223    0.00806
  3 Pd    0.01095    0.00016    0.01027
  4 Au    0.03147   -0.01825   -0.04022
  5 Pd    0.01161   -0.01068    0.00745
  6 Pd   -0.01066   -0.00619    0.00754
  7 Pd    0.01476   -0.01237    0.01086
  8 Au   -0.03590    0.01632   -0.00674
  9 Pd    0.00477    0.02188    0.02664
 10 Pd   -0.00606    0.01101   -0.02070
 11 Pd   -0.03437    0.03844   -0.00566
 12 Pd    0.00782   -0.00006    0.03897
 13 Pd    0.00351    0.00304    0.00832
 14 Au    0.00705   -0.00842    0.01677
 15 Pd    0.02609   -0.02265   -0.01084
 16 Pd    0.00581    0.01839   -0.01203
 17 Au   -0.01214   -0.01171   -0.03207
 18 Pd   -0.02140   -0.00658   -0.00667
 19 Pd   -0.00740    0.00420    0.00067
 20 Pd    0.01396    0.00491    0.00660
 21 Pd    0.00599   -0.00341    0.01011
 22 Au    0.01808   -0.00205   -0.00514
 23 Pd    0.01153   -0.00346   -0.01108
 24 Pd   -0.00101    0.00055    0.01251
 25 Pd    0.01775    0.02346    0.03984
 26 Pd    0.00894   -0.01276   -0.00461
 27 Pd    0.00555    0.02701    0.03170
 28 Pd   -0.00802    0.00506    0.00673
 29 Pd    0.00358    0.01252   -0.03338
 30 Pd   -0.02806    0.00030   -0.02690
 31 Pd    0.03686   -0.01803    0.02525
 32 Pd   -0.00452   -0.01558    0.01589
 33 Pd   -0.00511   -0.00889   -0.01549
 34 Pd   -0.01310   -0.00068   -0.01471
 35 Pd   -0.01531    0.00577   -0.00760
 36 Pd    0.00334   -0.01113   -0.03235
 37 Pd   -0.01959    0.00237    0.01130
 38 Au   -0.03303    0.00984    0.00554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361924   -0.003828   10.218362    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.152098    2.159668   10.052425    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588260    4.028629   10.730593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805578    1.827664   10.894949    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258811    3.661107   11.553899    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466758    1.440508   11.626477    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937377    3.306857   12.552958    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154949    1.109456   12.574434    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695625    2.937960   13.324889    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883499    0.717956   13.362544    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385407    2.562618   14.138602    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610105    0.361013   14.163725    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075254    2.183576   14.984559    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271697    0.005767   14.996177    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772994    1.825838   15.836766    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580717    4.050622   15.801002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501238    1.449227   16.619248    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306310    3.645509   16.581634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249039    1.114419   17.481082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009166    3.310341   17.556770    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883327    0.705716   18.296016    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691811    2.936335   18.268895    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.516468    0.408039   19.176488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380117    2.576568   19.021576    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855973    4.407350   10.139132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682087    6.586307   10.116466    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366045    6.281326   10.877407    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024779    5.862757   11.687043    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733513    5.515670   12.555701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497996    5.144967   13.326606    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180590    4.778411   14.134784    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638595    6.570618   14.996883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848299    4.404195   15.006573    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380093    6.222085   15.797226    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105567    5.860334   16.590250    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801283    5.481623   17.507564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472692    5.108419   18.250949    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135831    4.768508   18.995591    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951433    6.946534   19.029083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:38:24  -112.673627  -2.90
iter:   2 05:39:14  -112.663536  -3.77  -3.02
iter:   3 05:39:58  -112.721515c -4.10  -3.15
iter:   4 05:40:49  -112.655755c -4.50  -2.79
iter:   5 05:41:34  -112.655553c -5.02  -3.41
iter:   6 05:42:21  -112.655067c -5.25  -3.49
iter:   7 05:43:09  -112.655095c -5.17  -3.59
iter:   8 05:43:57  -112.655058c -5.63  -3.80
iter:   9 05:44:45  -112.655899c -5.77  -3.89
iter:  10 05:45:29  -112.654762c -6.02  -3.71
iter:  11 05:46:17  -112.654695c -6.17  -3.95
iter:  12 05:47:02  -112.654602c -6.38  -4.15c
iter:  13 05:47:48  -112.654573c -6.81  -4.25c
iter:  14 05:48:34  -112.654514c -6.83  -4.36c
iter:  15 05:49:21  -112.654585c -6.99  -4.51c
iter:  16 05:50:08  -112.654496c -7.19  -4.41c
iter:  17 05:50:55  -112.654534c -7.61c -4.63c

Converged after 17 iterations.

Dipole moment: (-1.787528, 0.208730, -0.035903) |e|*Ang

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

Kinetic:       -196.601201
Potential:      +28.998784
External:        +0.000000
XC:             +58.782637
Entropy (-ST):   -2.151326
Local:           -2.759092
--------------------------
Free energy:   -113.730197
Extrapolated:  -112.654534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44755    1.34757
  0   291     -0.43248    1.27966
  0   292     -0.40860    1.16637
  0   293     -0.38021    1.02594

  1   290     -0.43834    1.30644
  1   291     -0.42534    1.24645
  1   292     -0.39447    1.09698
  1   293     -0.34713    0.86148


Fermi level: -0.37502

No gap

Forces in eV/Ang:
  0 Pd   -0.00881   -0.01333   -0.01474
  1 Au   -0.00151   -0.00452   -0.00062
  2 Au    0.00568    0.00139    0.01539
  3 Pd    0.00201   -0.01245    0.00292
  4 Au    0.02184    0.00736   -0.00983
  5 Pd    0.01200   -0.01652    0.01843
  6 Pd   -0.00936    0.01163    0.01039
  7 Pd    0.00852   -0.01465    0.00867
  8 Au   -0.01024    0.01318    0.01458
  9 Pd   -0.00523    0.00136    0.02053
 10 Pd    0.00672   -0.00777   -0.01697
 11 Pd   -0.00229    0.00746    0.00104
 12 Pd   -0.00377   -0.01144    0.00340
 13 Pd   -0.00126   -0.00121    0.00395
 14 Au   -0.00069    0.00554    0.02151
 15 Pd    0.00034   -0.00505   -0.01566
 16 Pd    0.00465    0.00048   -0.01925
 17 Au    0.00342    0.00244    0.01159
 18 Pd   -0.00945   -0.02169    0.00152
 19 Pd   -0.01879   -0.00127   -0.00943
 20 Pd   -0.00486    0.00452    0.00197
 21 Pd   -0.00248    0.01232    0.00407
 22 Au    0.00183   -0.00553   -0.02282
 23 Pd    0.01323    0.00932    0.00039
 24 Pd   -0.00177    0.01021    0.00416
 25 Pd   -0.00077    0.00015    0.02249
 26 Pd    0.02466   -0.00741    0.00115
 27 Pd    0.02238    0.01796    0.00987
 28 Pd   -0.00598    0.01670    0.02211
 29 Pd    0.00243    0.01012   -0.01076
 30 Pd   -0.00603    0.01372   -0.00961
 31 Pd    0.00701   -0.01250    0.00335
 32 Pd   -0.01305    0.01470   -0.00100
 33 Pd    0.00274   -0.00434   -0.02847
 34 Pd   -0.01345   -0.01152   -0.00453
 35 Pd   -0.01108    0.00660   -0.01434
 36 Pd   -0.01381   -0.00083   -0.02832
 37 Pd   -0.00055   -0.01457    0.00592
 38 Au    0.00022    0.00054    0.00880

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.701    20.701   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.244   102.244   1.4% ||
Hamiltonian:                                15.385     0.088   0.0% |
 Atomic:                                     1.877     0.709   0.0% |
  XC Correction:                             1.168     1.168   0.0% |
 Calculate atomic Hamiltonians:              8.215     8.215   0.1% |
 Communicate:                                0.181     0.181   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 4.953     4.953   0.1% |
LCAO initialization:                        68.439     0.616   0.0% |
 LCAO eigensolver:                           5.027     0.003   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.338     0.338   0.0% |
  Orbital Layouts:                           0.336     0.336   0.0% |
  Potential matrix:                          4.231     4.231   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              61.008    61.008   0.9% |
 Set positions (LCAO WFS):                   1.788     0.388   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.950     0.950   0.0% |
  ST tci:                                    0.315     0.315   0.0% |
  mktci:                                     0.133     0.133   0.0% |
PWDescriptor:                                0.599     0.599   0.0% |
Redistribute:                                0.099     0.099   0.0% |
SCF-cycle:                                6832.924   251.604   3.6% ||
 Davidson:                                5653.420  1067.190  15.1% |-----|
  Apply H:                                 621.461   605.106   8.5% |--|
   HMM T:                                   16.355    16.355   0.2% |
  Subspace diag:                          1001.474     0.055   0.0% |
   calc_h_matrix:                          760.414   143.449   2.0% ||
    Apply H:                               616.965   599.075   8.5% |--|
     HMM T:                                 17.890    17.890   0.3% |
   diagonalize:                             20.452    20.452   0.3% |
   rotate_psi:                             220.553   220.553   3.1% ||
  calc. matrices:                         2115.636   879.720  12.4% |----|
   Apply H:                               1235.917  1203.149  17.0% |------|
    HMM T:                                  32.768    32.768   0.5% |
  diagonalize:                             485.689   485.689   6.9% |--|
  rotate_psi:                              361.971   361.971   5.1% |-|
 Density:                                  573.282     0.011   0.0% |
  Atomic density matrices:                   2.520     2.520   0.0% |
  Mix:                                     229.229   229.229   3.2% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          341.396   341.386   4.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              334.105     1.991   0.0% |
  Atomic:                                   48.818    25.344   0.4% |
   XC Correction:                           23.474    23.474   0.3% |
  Calculate atomic Hamiltonians:           181.799   181.799   2.6% ||
  Communicate:                               2.756     2.756   0.0% |
  Poisson:                                   1.245     1.245   0.0% |
  XC 3D grid:                               97.495    97.495   1.4% ||
 Orthonormalize:                            20.512     0.005   0.0% |
  calc_s_matrix:                             3.028     3.028   0.0% |
  inverse-cholesky:                          0.482     0.482   0.0% |
  projections:                              12.502    12.502   0.2% |
  rotate_psi_s:                              4.496     4.496   0.1% |
Set symmetry:                                0.014     0.014   0.0% |
Other:                                      40.487    40.487   0.6% |
-------------------------------------------------------------------
Total:                                              7080.893 100.0%

Memory usage: 961.90 MiB
Date: Mon Mar 27 05:51:10 2023
