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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 01:25:53 2023
Arch:   x86_64
Pid:    94934
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.23 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:27:50  -139.584281
iter:   2 01:28:33  -130.290838  -1.34  -1.21
iter:   3 01:29:18  -134.943809  -1.37  -1.27
iter:   4 01:30:03  -139.605924  -0.90  -1.27
iter:   5 01:30:47  -122.603525  -0.74  -1.33
iter:   6 01:31:30  -112.600480  -1.74  -1.74
iter:   7 01:32:15  -109.928027  -1.99  -1.82
iter:   8 01:33:00  -109.726293  -2.49  -1.85
iter:   9 01:33:44  -110.468852  -2.26  -1.89
iter:  10 01:34:25  -108.360443  -2.38  -1.89
iter:  11 01:35:10  -108.383648  -2.57  -2.06
iter:  12 01:35:55  -108.424953c -2.90  -2.14
iter:  13 01:36:39  -108.152190c -3.01  -2.16
iter:  14 01:37:17  -108.123698  -3.07  -2.35
iter:  15 01:37:57  -108.143033c -3.69  -2.56
iter:  16 01:38:39  -108.162954c -3.82  -2.59
iter:  17 01:39:22  -108.081819c -3.60  -2.61
iter:  18 01:40:03  -108.080718c -4.04  -2.91
iter:  19 01:40:45  -108.079268c -4.45  -2.98
iter:  20 01:41:28  -108.076442c -4.56  -3.00
iter:  21 01:42:11  -108.074849c -4.81  -3.15
iter:  22 01:42:51  -108.073656c -4.93  -3.36
iter:  23 01:43:32  -108.072754c -5.70  -3.45
iter:  24 01:44:15  -108.072677c -6.19  -3.71
iter:  25 01:44:58  -108.073132c -5.71  -3.79
iter:  26 01:45:40  -108.073527c -6.13  -3.91
iter:  27 01:46:21  -108.073542c -6.78  -3.89
iter:  28 01:47:03  -108.073435c -6.71  -3.99
iter:  29 01:47:39  -108.073344c -6.71  -4.20c
iter:  30 01:48:10  -108.073367c -7.37  -4.44c
iter:  31 01:48:40  -108.073262c -7.27  -4.45c
iter:  32 01:49:11  -108.073287c -7.67c -4.46c

Converged after 32 iterations.

Dipole moment: (1.374932, -0.146171, 0.032375) |e|*Ang

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

Kinetic:       -173.222192
Potential:      +16.127643
External:        +0.000000
XC:             +52.788101
Entropy (-ST):   -2.072533
Local:           -2.730573
--------------------------
Free energy:   -109.109553
Extrapolated:  -108.073287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48341    1.44399
  0   283     -0.47415    1.40606
  0   284     -0.42390    1.17773
  0   285     -0.40235    1.07176

  1   282     -0.46768    1.37867
  1   283     -0.43830    1.24644
  1   284     -0.40077    1.06388
  1   285     -0.37305    0.92549


Fermi level: -0.38798

No gap

Forces in eV/Ang:
  0 Pd    0.27510    0.08358    0.46766
  1 Pd    0.06255   -0.10371    0.42605
  2 Pd    0.12368    0.15840    0.07828
  3 Pd   -0.11910   -0.02822    0.04454
  4 Pd    0.02614    0.09903   -0.20772
  5 Au    0.04552    0.07375   -0.80146
  6 Pd   -0.09050   -0.01127   -0.03025
  7 Pd    0.03334   -0.02750   -0.20805
  8 Pd   -0.15076    0.14558   -0.09044
  9 Pd   -0.02203   -0.01209   -0.24312
 10 Pd    0.13629    0.16840   -0.25075
 11 Au   -0.12676   -0.25002    0.01311
 12 Au    0.09229    0.08751   -0.27048
 13 Pd    0.00599   -0.27924   -0.04908
 14 Pd   -0.12913    0.10695    0.09568
 15 Au   -0.26511    0.07688   -0.07861
 16 Au    0.03186   -0.33330    0.36938
 17 Au    0.30419    0.24159    0.36745
 18 Pd    0.11690   -0.15233    0.57018
 19 Pd    0.22226    0.06779    0.42928
 20 Pd    0.04106    0.02484    0.07006
 21 Pd   -0.17218   -0.08855    0.14204
 22 Pd   -0.03989   -0.02780   -0.13046
 23 Pd   -0.10432    0.03099   -0.14872
 24 Au   -0.08376   -0.07272   -0.24712
 25 Pd    0.05848    0.12006    0.13023
 26 Pd   -0.21596   -0.15062   -0.08573
 27 Pd   -0.05778   -0.21254   -0.19851
 28 Pd    0.00019    0.01293    0.03238
 29 Pd    0.07296   -0.14394   -0.27949
 30 Pd    0.07705    0.07151   -0.21350
 31 Au   -0.06217    0.00090    0.03808
 32 Pd   -0.15531    0.04165   -0.09588
 33 Pd    0.08367    0.12432    0.14413
 34 Pd    0.26387    0.05631    0.32733
 35 Pd   -0.11161   -0.02320    0.19656
 36 Pd    0.00510    0.13247    0.13961
 37 Pd   -0.17149   -0.00748   -0.44769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307159    0.008358   10.115780    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080736    2.187841   10.111619    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599768    4.045895   10.896067    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780657    1.829021   10.892693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282263    3.673589   11.686693    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489368    1.472849   11.627318    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962848    3.296191   12.523665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180400    1.096356   12.505885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674908    2.945507   13.336871    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892948    0.731528   13.321603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395862    2.581421   14.140065    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574724    0.341366   14.166451    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083710    2.206963   14.957318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280248   -0.027924   14.979457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779654    1.842538   15.813159    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560889    4.037743   15.795729    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488003    1.432145   16.659753    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310068    3.687846   16.659561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188755    1.083873   17.499059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994124    3.304097   17.484970    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899257    0.735221   18.268273    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672766    2.922094   18.275470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583411    0.363589   19.067446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371801    2.567679   19.065620    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860938    4.389152   10.044302    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669994    6.606642   10.082037    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360637    6.213205   10.879666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068704    5.840645   11.687613    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766750    5.496823   12.529927    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492112    5.114767   13.317966    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184770    4.769944   14.143790    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657930    6.594726   14.988173    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853783    4.400589   14.974778    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390600    6.240700   15.818004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100868    5.867530   16.655549    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755570    5.493210   17.461697    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485326    5.142409   18.275227    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159916    4.762044   19.035722    ( 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 01:50:00  -115.120251  -1.41
iter:   2 01:50:32  -141.576851  -1.20  -1.80
iter:   3 01:51:04  -111.859983  -1.69  -1.46
iter:   4 01:51:35  -109.686717  -2.35  -2.01
iter:   5 01:52:07  -108.697451  -2.74  -2.16
iter:   6 01:52:38  -108.488464  -3.52  -2.37
iter:   7 01:53:10  -108.371167  -3.01  -2.54
iter:   8 01:53:42  -108.350958c -4.13  -2.71
iter:   9 01:54:13  -108.333147c -3.76  -2.79
iter:  10 01:54:45  -108.327027c -4.19  -2.94
iter:  11 01:55:17  -108.337492c -4.66  -3.06
iter:  12 01:55:49  -108.326836c -4.79  -3.00
iter:  13 01:56:20  -108.323543c -4.59  -3.11
iter:  14 01:56:52  -108.324555c -4.87  -3.38
iter:  15 01:57:24  -108.324280c -5.42  -3.48
iter:  16 01:57:55  -108.323235c -5.17  -3.57
iter:  17 01:58:27  -108.322861c -5.54  -3.73
iter:  18 01:58:59  -108.325096c -5.84  -3.79
iter:  19 01:59:32  -108.322805c -5.74  -3.54
iter:  20 02:00:03  -108.322706c -6.33  -3.86
iter:  21 02:00:35  -108.322695c -6.25  -4.03c
iter:  22 02:01:07  -108.322702c -6.66  -4.25c
iter:  23 02:01:39  -108.322741c -6.94  -4.35c
iter:  24 02:02:10  -108.322705c -7.06  -4.43c
iter:  25 02:02:41  -108.322831c -7.27  -4.46c
iter:  26 02:03:14  -108.322751c -7.44c -4.47c

Converged after 26 iterations.

Dipole moment: (1.307094, 0.531518, -0.044115) |e|*Ang

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

Kinetic:       -177.745703
Potential:      +19.853310
External:        +0.000000
XC:             +53.353922
Entropy (-ST):   -2.065660
Local:           -2.751450
--------------------------
Free energy:   -109.355581
Extrapolated:  -108.322751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49514    1.45069
  0   283     -0.48407    1.40548
  0   284     -0.43103    1.16353
  0   285     -0.41283    1.07387

  1   282     -0.47900    1.38407
  1   283     -0.44602    1.23542
  1   284     -0.40808    1.05018
  1   285     -0.37819    0.90112


Fermi level: -0.39803

No gap

Forces in eV/Ang:
  0 Pd    0.22788   -0.00773    0.18031
  1 Pd    0.05267   -0.02426    0.17457
  2 Pd   -0.05030    0.06827   -0.04700
  3 Pd    0.01652    0.03800   -0.01100
  4 Pd    0.01424    0.02226   -0.21029
  5 Au   -0.11667   -0.00149   -0.31455
  6 Pd    0.00237    0.06909   -0.07016
  7 Pd   -0.11350   -0.02996    0.08489
  8 Pd    0.01882   -0.08655   -0.06343
  9 Pd    0.02020   -0.00993   -0.00174
 10 Pd   -0.05201   -0.05577    0.01506
 11 Au    0.04091    0.16643   -0.14461
 12 Au   -0.10833   -0.03964    0.10715
 13 Pd   -0.02621    0.05859   -0.01036
 14 Pd   -0.02230    0.02310   -0.00190
 15 Au    0.11197   -0.09847    0.05087
 16 Au    0.16680    0.12284   -0.16182
 17 Au    0.00782   -0.12467   -0.20771
 18 Pd    0.12585    0.02789    0.25616
 19 Pd    0.11767   -0.03743    0.22461
 20 Pd   -0.01625   -0.02111    0.07990
 21 Pd   -0.03897   -0.00099    0.08700
 22 Pd   -0.05947   -0.01029    0.09602
 23 Pd   -0.11928    0.03442   -0.01354
 24 Au    0.03176   -0.07238   -0.13044
 25 Pd    0.05014   -0.05172    0.02601
 26 Pd   -0.02072    0.00639   -0.12778
 27 Pd   -0.09395   -0.02708   -0.15574
 28 Pd   -0.04383   -0.00757   -0.05586
 29 Pd   -0.01593   -0.04092   -0.00321
 30 Pd   -0.01622    0.00738    0.01187
 31 Au    0.00014    0.08716    0.00773
 32 Pd   -0.10773    0.01047    0.02739
 33 Pd   -0.04811   -0.09587   -0.00142
 34 Pd    0.24379    0.01610    0.13506
 35 Pd    0.01644   -0.02901    0.17139
 36 Pd   -0.12664    0.04936    0.04397
 37 Pd   -0.06913    0.06286   -0.05362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343222    0.010042   10.152134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089039    2.181674   10.145980    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597575    4.059076   10.892853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778923    1.832717   10.892760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284796    3.679369   11.654857    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476733    1.474977   11.564350    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960303    3.304165   12.514265    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167766    1.091886   12.509607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672459    2.939632   13.326399    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894693    0.729953   13.313789    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393857    2.579969   14.134037    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.575688    0.353601   14.149437    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073544    2.204923   14.961769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277276   -0.029597   14.976674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772928    1.848666   15.815923    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566089    4.028282   15.799401    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509098    1.436522   16.651808    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320525    3.680380   16.646025    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207576    1.082469   17.547759    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015254    3.301708   17.525461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898583    0.733454   18.280092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662685    2.919205   18.290396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574997    0.361480   19.074935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354165    2.572795   19.059337    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862144    4.378156   10.020855    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677865    6.604164   10.089245    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351385    6.209264   10.861589    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055576    5.830735   11.662639    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761475    5.496315   12.524210    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492474    5.105334   13.308837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185226    4.773070   14.138542    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.656003    6.605256   14.990296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835945    4.403154   14.975080    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387419    6.233036   15.822341    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138497    5.871230   16.682060    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.754059    5.488989   17.488497    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470226    5.152499   18.284892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146222    4.769385   19.015258    ( 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 02:04:03  -112.471725  -1.74
iter:   2 02:04:34  -135.499582  -1.36  -1.89
iter:   3 02:05:05  -110.740793  -1.86  -1.52
iter:   4 02:05:38  -109.090322  -2.52  -2.14
iter:   5 02:06:10  -108.564175  -3.11  -2.36
iter:   6 02:06:41  -108.559000  -3.97  -2.62
iter:   7 02:07:13  -108.453953c -3.29  -2.65
iter:   8 02:07:45  -108.440862c -4.41  -2.88
iter:   9 02:08:17  -108.431431c -4.16  -2.98
iter:  10 02:08:48  -108.430154c -4.62  -3.15
iter:  11 02:09:20  -108.428741c -4.92  -3.24
iter:  12 02:10:05  -108.430292c -5.09  -3.30
iter:  13 02:10:49  -108.434817c -4.82  -3.29
iter:  14 02:11:34  -108.427325c -5.39  -3.24
iter:  15 02:12:18  -108.427421c -5.82  -3.65
iter:  16 02:13:03  -108.427148c -5.63  -3.73
iter:  17 02:13:49  -108.426914c -6.01  -3.92
iter:  18 02:14:33  -108.427023c -6.28  -4.04c
iter:  19 02:15:19  -108.426771c -6.43  -4.06c
iter:  20 02:16:04  -108.426900c -6.64  -4.14c
iter:  21 02:16:49  -108.426782c -6.99  -4.23c
iter:  22 02:17:33  -108.426767c -6.96  -4.35c
iter:  23 02:18:19  -108.426823c -7.11  -4.45c
iter:  24 02:19:03  -108.426839c -7.24  -4.64c
iter:  25 02:19:48  -108.426876c -7.48c -4.85c

Converged after 25 iterations.

Dipole moment: (0.884383, 0.115108, 0.007568) |e|*Ang

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

Kinetic:       -182.521707
Potential:      +23.763411
External:        +0.000000
XC:             +54.088369
Entropy (-ST):   -2.049048
Local:           -2.732425
--------------------------
Free energy:   -109.451400
Extrapolated:  -108.426876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50754    1.44722
  0   283     -0.49751    1.40623
  0   284     -0.44308    1.15762
  0   285     -0.42696    1.07816

  1   282     -0.49315    1.38785
  1   283     -0.45877    1.23302
  1   284     -0.41921    1.03958
  1   285     -0.38701    0.87917


Fermi level: -0.41129

No gap

Forces in eV/Ang:
  0 Pd    0.14052   -0.05073   -0.04043
  1 Pd    0.04371   -0.00658    0.01026
  2 Pd   -0.06674    0.00435   -0.08133
  3 Pd    0.02605    0.03084   -0.05207
  4 Pd   -0.05573   -0.03895   -0.09881
  5 Au   -0.04994    0.01490   -0.11500
  6 Pd    0.00273    0.04193    0.05055
  7 Pd   -0.09757    0.03821    0.20282
  8 Pd    0.02387   -0.02072   -0.00784
  9 Pd   -0.03104    0.01723    0.07117
 10 Pd   -0.05698   -0.04281   -0.11705
 11 Au    0.03033    0.06761   -0.09747
 12 Au   -0.01871   -0.03670    0.08817
 13 Pd   -0.02196    0.04226    0.00912
 14 Pd    0.04262   -0.01424    0.00212
 15 Au   -0.01827    0.01059    0.02781
 16 Au    0.01414   -0.03587   -0.07171
 17 Au    0.03886   -0.03006   -0.09705
 18 Pd    0.06782    0.07712    0.14152
 19 Pd   -0.02362   -0.03205    0.09516
 20 Pd    0.01323   -0.03584    0.07181
 21 Pd    0.06141   -0.02386    0.03869
 22 Pd   -0.01544    0.02210   -0.00956
 23 Pd   -0.08758    0.04805   -0.00269
 24 Au    0.05371   -0.05165   -0.06950
 25 Pd    0.05007   -0.06641   -0.00204
 26 Pd    0.04590    0.04379   -0.08657
 27 Pd   -0.08377    0.02309   -0.06157
 28 Pd   -0.05788   -0.01564   -0.01756
 29 Pd   -0.00154    0.03885    0.04689
 30 Pd   -0.05339    0.04495   -0.00681
 31 Au   -0.01409   -0.06357    0.04496
 32 Pd    0.04899   -0.01484    0.06622
 33 Pd    0.05589   -0.00201   -0.03738
 34 Pd    0.02688    0.04449    0.03031
 35 Pd    0.10512   -0.03250    0.07916
 36 Pd   -0.06514   -0.02751   -0.01199
 37 Pd   -0.06956    0.03250    0.01757

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.381750    0.004467   10.167013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099573    2.176795   10.166951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588789    4.067106   10.880836    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780294    1.838230   10.885782    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277927    3.677313   11.625105    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465297    1.479102   11.511409    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958364    3.313186   12.517718    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149115    1.095418   12.537759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672757    2.936582   13.319914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890435    0.731717   13.317634    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386776    2.575676   14.110668    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.578592    0.364372   14.128841    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068359    2.200074   14.972328    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273007   -0.028256   14.976221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774709    1.850508   15.818738    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.561306    4.027451   15.803688    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.519623    1.427792   16.643871    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.334844    3.676818   16.632212    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226461    1.090994   17.595702    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023128    3.297113   17.561320    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900908    0.727879   18.296212    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665318    2.913244   18.303900    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568938    0.363522   19.074357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333002    2.582287   19.054301    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869246    4.365281    9.997990    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689113    6.595264   10.093649    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351373    6.211940   10.840692    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037384    5.827161   11.641109    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750948    5.494013   12.519958    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493497    5.105313   13.308049    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178695    4.781972   14.132300    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652249    6.599860   14.998311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834078    4.402566   14.983500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395743    6.231748   15.820661    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.160676    5.880050   16.701523    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767296    5.482248   17.513280    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455001    5.154266   18.288898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128179    4.776833   19.003302    ( 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 02:20:55  -110.061986  -1.89
iter:   2 02:21:41  -111.029680  -2.03  -2.09
iter:   3 02:22:26  -111.158162  -2.35  -2.07
iter:   4 02:23:09  -108.556943  -2.99  -2.03
iter:   5 02:23:55  -108.506551  -3.56  -2.79
iter:   6 02:24:40  -108.491690c -3.99  -2.88
iter:   7 02:25:25  -108.492506c -4.41  -3.05
iter:   8 02:26:09  -108.485700c -4.31  -3.06
iter:   9 02:26:53  -108.484353c -4.88  -3.21
iter:  10 02:27:39  -108.482398c -4.86  -3.32
iter:  11 02:28:24  -108.482062c -5.09  -3.56
iter:  12 02:29:08  -108.481970c -5.61  -3.69
iter:  13 02:29:52  -108.481585c -5.75  -3.78
iter:  14 02:30:37  -108.482343c -5.69  -3.86
iter:  15 02:31:23  -108.481409c -6.14  -3.82
iter:  16 02:32:08  -108.481547c -6.40  -3.93
iter:  17 02:32:53  -108.481560c -6.58  -4.15c
iter:  18 02:33:40  -108.481561c -6.70  -4.24c
iter:  19 02:34:26  -108.481572c -6.86  -4.34c
iter:  20 02:35:11  -108.481570c -7.27  -4.40c
iter:  21 02:35:55  -108.481651c -7.34  -4.44c
iter:  22 02:36:42  -108.481524c -7.37  -4.47c
iter:  23 02:37:28  -108.481610c -7.49c -4.49c

Converged after 23 iterations.

Dipole moment: (0.622993, 0.316923, -0.013124) |e|*Ang

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

Kinetic:       -186.576089
Potential:      +27.065480
External:        +0.000000
XC:             +54.785481
Entropy (-ST):   -2.029200
Local:           -2.741883
--------------------------
Free energy:   -109.496210
Extrapolated:  -108.481610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51871    1.43998
  0   283     -0.51157    1.41074
  0   284     -0.45518    1.15333
  0   285     -0.43966    1.07683

  1   282     -0.50682    1.39083
  1   283     -0.47220    1.23520
  1   284     -0.43007    1.02901
  1   285     -0.39674    0.86325


Fermi level: -0.42427

No gap

Forces in eV/Ang:
  0 Pd    0.04785   -0.02695   -0.07804
  1 Pd    0.01974   -0.02075   -0.02114
  2 Pd   -0.02293   -0.01364   -0.03550
  3 Pd   -0.01090   -0.00217   -0.02002
  4 Pd   -0.06120   -0.03542   -0.01491
  5 Au    0.04861   -0.02115   -0.02825
  6 Pd   -0.01666    0.01407    0.06820
  7 Pd   -0.02170    0.01825    0.04121
  8 Pd    0.01254    0.02947   -0.00086
  9 Pd   -0.03723    0.00892    0.04829
 10 Pd   -0.05368    0.03689   -0.04052
 11 Au   -0.00746    0.00683   -0.06513
 12 Au    0.04173    0.00109    0.09131
 13 Pd   -0.00070   -0.01490    0.05087
 14 Pd    0.02491   -0.05551    0.02466
 15 Au    0.05974   -0.02766    0.00842
 16 Au    0.00614    0.03115   -0.04694
 17 Au   -0.05039   -0.00735   -0.03389
 18 Pd   -0.01513    0.05491    0.02858
 19 Pd   -0.04716    0.00413   -0.00522
 20 Pd    0.04067   -0.02363    0.01549
 21 Pd    0.05284   -0.03273   -0.01938
 22 Pd    0.00905    0.01346   -0.02171
 23 Pd   -0.01894    0.03926   -0.02088
 24 Au    0.01240   -0.01513    0.00384
 25 Pd    0.01983    0.00532    0.02861
 26 Pd    0.03235    0.03917   -0.01682
 27 Pd   -0.00262    0.02089   -0.02997
 28 Pd   -0.04390   -0.00167   -0.00265
 29 Pd   -0.01582    0.06943   -0.00121
 30 Pd   -0.01197   -0.00566   -0.01503
 31 Au   -0.01580   -0.02033    0.05399
 32 Pd    0.01511   -0.02953    0.07238
 33 Pd    0.02210    0.00476   -0.04272
 34 Pd   -0.01536    0.01057   -0.02772
 35 Pd    0.03367   -0.01039    0.02241
 36 Pd    0.03782   -0.05555   -0.04689
 37 Pd   -0.06428    0.00755    0.05522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.398323    0.000422   10.164053    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104779    2.172574   10.171935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584447    4.068315   10.874140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778762    1.839198   10.882116    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269307    3.673223   11.614750    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468355    1.477586   11.491205    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955511    3.317197   12.526032    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142064    1.097926   12.547869    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673805    2.939587   13.317568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885097    0.733001   13.323138    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378973    2.579774   14.100206    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577961    0.367543   14.115640    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072028    2.199371   14.985308    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271912   -0.030686   14.982124    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777292    1.844689   15.822779    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567591    4.023316   15.805618    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.524052    1.429556   16.636869    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.332802    3.675267   16.625304    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229831    1.098912   17.613339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020916    3.296759   17.571526    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906445    0.723832   18.302217    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671164    2.907625   18.305505    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568188    0.365341   19.071806    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325098    2.589401   19.049914    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871989    4.359980    9.991795    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694420    6.594383   10.098906    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354137    6.216625   10.833113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032525    5.827798   11.630961    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743131    5.493371   12.518478    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491929    5.112851   13.306347    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176224    4.783339   14.128336    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649284    6.597152   15.006770    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833840    4.399089   14.993845    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399996    6.231817   15.815734    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.166452    5.883425   16.704556    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773540    5.479322   17.523227    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455723    5.148799   18.284908    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115354    4.779704   19.005249    ( 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 02:38:37  -108.832324  -2.62
iter:   2 02:39:22  -111.981961  -2.47  -2.44
iter:   3 02:40:09  -108.663591  -2.80  -1.99
iter:   4 02:40:56  -108.509270  -3.66  -2.64
iter:   5 02:41:40  -108.507672c -4.24  -3.14
iter:   6 02:42:25  -108.501599c -4.88  -3.16
iter:   7 02:43:11  -108.500570c -4.96  -3.37
iter:   8 02:43:58  -108.499569c -5.04  -3.53
iter:   9 02:44:43  -108.499238c -5.59  -3.70
iter:  10 02:45:25  -108.499166c -5.70  -3.73
iter:  11 02:46:05  -108.498825c -5.93  -3.88
iter:  12 02:46:49  -108.499150c -6.18  -3.99
iter:  13 02:47:32  -108.498747c -6.59  -4.15c
iter:  14 02:48:16  -108.498839c -6.58  -4.13c
iter:  15 02:48:59  -108.498826c -6.71  -4.37c
iter:  16 02:49:44  -108.498865c -7.04  -4.47c
iter:  17 02:50:27  -108.498809c -7.42c -4.46c

Converged after 17 iterations.

Dipole moment: (0.764467, 0.677565, -0.054937) |e|*Ang

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

Kinetic:       -187.840253
Potential:      +28.087119
External:        +0.000000
XC:             +54.998029
Entropy (-ST):   -2.021553
Local:           -2.732927
--------------------------
Free energy:   -109.509585
Extrapolated:  -108.498809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52278    1.43554
  0   283     -0.51705    1.41202
  0   284     -0.45997    1.15149
  0   285     -0.44298    1.06761

  1   282     -0.51166    1.38940
  1   283     -0.47754    1.23599
  1   284     -0.43440    1.02482
  1   285     -0.40126    0.86005


Fermi level: -0.42944

No gap

Forces in eV/Ang:
  0 Pd    0.01620   -0.01105   -0.06763
  1 Pd    0.00145   -0.00952   -0.00971
  2 Pd    0.00339   -0.01150   -0.01049
  3 Pd    0.00918   -0.01074    0.01604
  4 Pd   -0.02122    0.00070   -0.00180
  5 Au    0.03000   -0.01812   -0.01834
  6 Pd   -0.02243   -0.01228    0.02748
  7 Pd    0.00706    0.01205    0.00238
  8 Pd   -0.00729    0.02045   -0.01203
  9 Pd   -0.02588    0.01493    0.02169
 10 Pd    0.00730    0.01955   -0.01646
 11 Au    0.01030    0.00321   -0.03179
 12 Au   -0.00898   -0.00746    0.04727
 13 Pd    0.00396   -0.00207    0.02195
 14 Pd    0.02418   -0.03025    0.01832
 15 Au   -0.00059    0.00567   -0.01798
 16 Au   -0.00128   -0.00958   -0.02842
 17 Au   -0.00284    0.02367    0.00108
 18 Pd   -0.01416    0.01587    0.01240
 19 Pd   -0.02318    0.01134    0.00149
 20 Pd    0.01392   -0.01244    0.00719
 21 Pd   -0.00486   -0.01054   -0.02434
 22 Pd    0.02347    0.00378   -0.02079
 23 Pd    0.01084    0.01141    0.00894
 24 Au   -0.00368   -0.00541    0.02606
 25 Pd    0.01237    0.01471    0.03000
 26 Pd    0.00516    0.01242   -0.00904
 27 Pd    0.01519   -0.00124   -0.01720
 28 Pd   -0.02081    0.00608    0.01745
 29 Pd   -0.02852    0.05004   -0.02665
 30 Pd   -0.00456   -0.01424   -0.02074
 31 Au   -0.01860   -0.02795    0.04924
 32 Pd    0.03319   -0.02075    0.05477
 33 Pd    0.01588    0.01597   -0.03164
 34 Pd   -0.03407   -0.00644   -0.00171
 35 Pd    0.01063   -0.00342    0.00768
 36 Pd    0.02590   -0.01443   -0.03196
 37 Pd   -0.02863   -0.00269    0.03173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410910   -0.003123   10.154593    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107903    2.169013   10.174918    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582661    4.067963   10.869080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779820    1.838391   10.882936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262544    3.671992   11.607383    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472787    1.474426   11.475142    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950723    3.317654   12.533097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138808    1.100745   12.553993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673041    2.943258   13.313901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878908    0.735892   13.328630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376702    2.583836   14.092357    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579774    0.370818   14.103606    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070865    2.197407   14.998702    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271726   -0.031581   14.987607    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781968    1.838111   15.827381    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.570000    4.022098   15.803960    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.527228    1.428709   16.628471    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.332775    3.677626   16.621015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230850    1.104872   17.626670    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.017853    3.297967   17.579422    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910697    0.719930   18.307086    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672212    2.903512   18.303678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570897    0.366627   19.068093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321861    2.594589   19.049304    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872961    4.355896    9.991334    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699363    6.595622   10.106135    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355649    6.220381   10.826755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031451    5.827268   11.622073    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736071    5.493940   12.520145    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486781    5.123190   13.301188    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174157    4.782175   14.123144    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.644968    6.591959   15.018261    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838144    4.394584   15.006961    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404294    6.233761   15.808884    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.166225    5.884269   16.707708    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778306    5.477108   17.530815    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458342    5.145091   18.278998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104513    4.781168   19.009632    ( 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 02:51:33  -108.808080  -2.76
iter:   2 02:52:18  -113.461648  -2.39  -2.44
iter:   3 02:53:00  -108.664040  -2.81  -1.91
iter:   4 02:53:41  -108.515785  -3.57  -2.65
iter:   5 02:54:13  -108.511713c -4.31  -3.21
iter:   6 02:54:45  -108.509839c -5.00  -3.35
iter:   7 02:55:17  -108.512186c -5.07  -3.49
iter:   8 02:55:48  -108.508744c -5.19  -3.43
iter:   9 02:56:20  -108.508377c -5.73  -3.80
iter:  10 02:56:51  -108.508335c -5.79  -3.86
iter:  11 02:57:23  -108.508267c -6.16  -3.95
iter:  12 02:57:55  -108.508346c -6.28  -4.13c
iter:  13 02:58:27  -108.508311c -6.75  -4.27c
iter:  14 02:58:58  -108.508406c -6.73  -4.36c
iter:  15 02:59:30  -108.508268c -7.03  -4.46c
iter:  16 03:00:02  -108.508331c -7.26  -4.51c
iter:  17 03:00:34  -108.508308c -7.63c -4.64c

Converged after 17 iterations.

Dipole moment: (0.956573, 0.966187, -0.088714) |e|*Ang

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

Kinetic:       -188.713962
Potential:      +28.803909
External:        +0.000000
XC:             +55.145743
Entropy (-ST):   -2.015906
Local:           -2.736046
--------------------------
Free energy:   -109.516261
Extrapolated:  -108.508308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52343    1.43096
  0   283     -0.51875    1.41175
  0   284     -0.46114    1.14854
  0   285     -0.44298    1.05876

  1   282     -0.51365    1.39034
  1   283     -0.47975    1.23804
  1   284     -0.43491    1.01850
  1   285     -0.40246    0.85724


Fermi level: -0.43121

No gap

Forces in eV/Ang:
  0 Pd    0.00360   -0.00784   -0.02350
  1 Pd   -0.00178    0.00597    0.00448
  2 Pd    0.00755   -0.00659    0.00875
  3 Pd    0.00620    0.00031    0.02714
  4 Pd    0.00651    0.01566    0.00995
  5 Au    0.02665   -0.01034   -0.00181
  6 Pd   -0.01170   -0.01325    0.01505
  7 Pd    0.00302   -0.00561   -0.02729
  8 Pd   -0.00665    0.00926   -0.00227
  9 Pd   -0.00827    0.01721    0.02986
 10 Pd    0.00984    0.02064   -0.01012
 11 Au    0.01710   -0.00207   -0.01409
 12 Au    0.00369   -0.00900    0.00802
 13 Pd   -0.00144   -0.02603   -0.00406
 14 Pd   -0.00622   -0.01017   -0.00965
 15 Au    0.00179   -0.00240   -0.03118
 16 Au    0.00888    0.00186    0.00965
 17 Au    0.00001    0.02625    0.02569
 18 Pd   -0.02279   -0.01262    0.00418
 19 Pd   -0.00637    0.00872    0.00275
 20 Pd   -0.00183    0.00277    0.00062
 21 Pd   -0.01153   -0.00251   -0.02529
 22 Pd    0.02552    0.00108   -0.02501
 23 Pd    0.01563   -0.01501   -0.00597
 24 Au   -0.00870    0.00392    0.03754
 25 Pd   -0.01456    0.00792    0.02437
 26 Pd   -0.00147   -0.00595    0.00329
 27 Pd    0.02361   -0.00348   -0.00556
 28 Pd   -0.01224    0.00216    0.02891
 29 Pd   -0.01602    0.01451   -0.01981
 30 Pd    0.01186    0.00379   -0.01562
 31 Au   -0.00982    0.00874    0.01251
 32 Pd   -0.01751   -0.01800    0.00985
 33 Pd    0.00686    0.00605   -0.02767
 34 Pd   -0.01213   -0.00886    0.00194
 35 Pd   -0.02225    0.00203    0.00604
 36 Pd    0.01469    0.00603   -0.02266
 37 Pd    0.00332   -0.00618    0.01257

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.866    17.865   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.828    77.828   1.4% ||
Hamiltonian:                                12.451     0.111   0.0% |
 Atomic:                                     1.797     0.902   0.0% |
  XC Correction:                             0.895     0.895   0.0% |
 Calculate atomic Hamiltonians:              6.597     6.597   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.897     3.897   0.1% |
LCAO initialization:                        61.234     0.413   0.0% |
 LCAO eigensolver:                           4.410     0.004   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.272     0.272   0.0% |
  Potential matrix:                          4.002     4.002   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              55.227    55.227   1.0% |
 Set positions (LCAO WFS):                   1.183     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.642     0.642   0.0% |
  ST tci:                                    0.232     0.232   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.835     0.835   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                5488.809   140.829   2.5% ||
 Davidson:                                4620.335   898.420  15.8% |-----|
  Apply H:                                 468.805   457.738   8.0% |--|
   HMM T:                                   11.067    11.067   0.2% |
  Subspace diag:                           785.581     0.042   0.0% |
   calc_h_matrix:                          579.190   117.515   2.1% ||
    Apply H:                               461.676   450.666   7.9% |--|
     HMM T:                                 11.009    11.009   0.2% |
   diagonalize:                             14.406    14.406   0.3% |
   rotate_psi:                             191.943   191.943   3.4% ||
  calc. matrices:                         1640.099   707.446  12.4% |----|
   Apply H:                                932.654   910.590  16.0% |-----|
    HMM T:                                  22.063    22.063   0.4% |
  diagonalize:                             432.580   432.580   7.6% |--|
  rotate_psi:                              394.850   394.850   6.9% |--|
 Density:                                  437.403     0.008   0.0% |
  Atomic density matrices:                   1.518     1.518   0.0% |
  Mix:                                     185.057   185.057   3.3% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          250.691   250.683   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              273.542     2.361   0.0% |
  Atomic:                                   41.696    22.035   0.4% |
   XC Correction:                           19.661    19.661   0.3% |
  Calculate atomic Hamiltonians:           141.201   141.201   2.5% ||
  Communicate:                               1.403     1.403   0.0% |
  Poisson:                                   1.037     1.037   0.0% |
  XC 3D grid:                               85.843    85.843   1.5% ||
 Orthonormalize:                            16.700     0.003   0.0% |
  calc_s_matrix:                             2.446     2.446   0.0% |
  inverse-cholesky:                          0.235     0.235   0.0% |
  projections:                               9.636     9.636   0.2% |
  rotate_psi_s:                              4.379     4.379   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.558    31.558   0.6% |
-------------------------------------------------------------------
Total:                                              5690.623 100.0%

Memory usage: 904.96 MiB
Date: Mon Mar 27 03:00:44 2023
