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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 06:28:34 2023
Arch:   x86_64
Pid:    69497
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: 176.23 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:30:28  -144.554820
iter:   2 06:31:10  -135.713545  -1.32  -1.21
iter:   3 06:31:52  -141.697616  -1.47  -1.26
iter:   4 06:32:33  -142.040279  -1.13  -1.25
iter:   5 06:33:14  -129.444114  -0.60  -1.29
iter:   6 06:33:55  -119.313113  -1.61  -1.68
iter:   7 06:34:38  -114.450127  -1.77  -1.79
iter:   8 06:35:21  -113.938689  -2.44  -1.81
iter:   9 06:36:03  -114.329579  -2.31  -1.88
iter:  10 06:36:45  -112.274204  -2.13  -1.91
iter:  11 06:37:27  -111.994984  -2.76  -2.11
iter:  12 06:38:08  -111.965374  -3.00  -2.16
iter:  13 06:38:50  -111.843468c -3.34  -2.21
iter:  14 06:39:31  -111.788713c -2.87  -2.27
iter:  15 06:40:13  -111.895907c -3.31  -2.42
iter:  16 06:40:55  -111.702925c -3.75  -2.39
iter:  17 06:41:37  -111.680906c -3.95  -2.62
iter:  18 06:42:19  -111.675088c -3.97  -2.76
iter:  19 06:43:00  -111.670915c -3.84  -2.88
iter:  20 06:43:42  -111.668403c -4.68  -3.00
iter:  21 06:44:24  -111.699210c -4.58  -3.10
iter:  22 06:45:06  -111.668358c -4.67  -2.85
iter:  23 06:45:48  -111.665741c -4.70  -3.20
iter:  24 06:46:30  -111.665585c -5.32  -3.56
iter:  25 06:47:12  -111.665341c -5.99  -3.64
iter:  26 06:47:54  -111.665332c -5.64  -3.70
iter:  27 06:48:31  -111.665233c -5.82  -3.79
iter:  28 06:49:01  -111.665238c -6.52  -4.00
iter:  29 06:49:32  -111.665695c -6.29  -4.03c
iter:  30 06:50:03  -111.665187c -6.63  -3.79
iter:  31 06:50:34  -111.665189c -6.70  -4.27c
iter:  32 06:51:05  -111.665219c -7.18  -4.42c
iter:  33 06:51:35  -111.665215c -7.58c -4.56c

Converged after 33 iterations.

Dipole moment: (-0.482359, -1.370599, 0.202349) |e|*Ang

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

Kinetic:       -181.478379
Potential:      +17.927574
External:        +0.000000
XC:             +55.775980
Entropy (-ST):   -2.169824
Local:           -2.805478
--------------------------
Free energy:   -112.750127
Extrapolated:  -111.665215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37342    1.44476
  0   291     -0.35184    1.35422
  0   292     -0.31892    1.20279
  0   293     -0.29650    1.09328

  1   290     -0.34319    1.31581
  1   291     -0.32224    1.21867
  1   292     -0.29343    1.07805
  1   293     -0.27530    0.98756


Fermi level: -0.27779

No gap

Forces in eV/Ang:
  0 Pd    0.18936    0.16104    0.54833
  1 Pd   -0.00481   -0.09772    0.39993
  2 Au    0.49813   -0.22010   -0.52057
  3 Pd    0.01488   -0.12058   -0.01341
  4 Pd    0.10904    0.00818   -0.31778
  5 Pd   -0.00780   -0.20455   -0.30222
  6 Pd   -0.32311   -0.00634    0.05153
  7 Pd   -0.19195    0.14990   -0.30971
  8 Pd    0.05116   -0.06546    0.06865
  9 Au    0.10988    0.10196   -0.19790
 10 Au    0.04485    0.00073    0.04469
 11 Pd    0.17100   -0.24682    0.01683
 12 Pd   -0.15950    0.07050   -0.24556
 13 Pd   -0.14383   -0.14861    0.01564
 14 Au    0.21333   -0.01277    0.10139
 15 Pd    0.01015    0.23179    0.09835
 16 Pd   -0.02347   -0.03247    0.11511
 17 Pd   -0.10862    0.20201    0.10464
 18 Au    0.04362   -0.02813    0.48957
 19 Au    0.02719    0.29424    0.72474
 20 Pd    0.21099   -0.25336    0.20457
 21 Pd    0.21379   -0.00325    0.09826
 22 Pd    0.00878   -0.01696   -0.09049
 23 Pd   -0.12668    0.05949   -0.17748
 24 Au   -0.34424   -0.12589   -0.52700
 25 Pd   -0.00711    0.22071   -0.20805
 26 Pd    0.17911    0.06915   -0.07445
 27 Pd   -0.41027    0.01787   -0.20089
 28 Au   -0.24529    0.07767    0.40714
 29 Pd    0.27902    0.01055    0.24148
 30 Pd    0.12841    0.20261    0.03259
 31 Pd   -0.01530   -0.23155    0.19363
 32 Pd   -0.07577    0.15957   -0.15960
 33 Pd    0.05378   -0.14610    0.03122
 34 Pd   -0.06991    0.01234    0.03556
 35 Pd    0.18519   -0.01980    0.26376
 36 Pd    0.01467   -0.08426   -0.12493
 37 Pd   -0.19107    0.12101   -0.34625
 38 Pd   -0.30599   -0.10440   -0.45179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298585    0.016104   10.123847    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074000    2.188440   10.109007    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637213    4.008045   10.836182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794056    1.819786   10.886898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290553    3.664504   11.675686    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484036    1.445020   11.677243    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939587    3.296684   12.531842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157870    1.114096   12.495719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695099    2.924403   13.352779    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906139    0.742933   13.326125    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386717    2.564654   14.169609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604500    0.341686   14.166824    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058532    2.205262   14.959809    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265266   -0.014861   14.985929    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813901    1.830567   15.813730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588415    4.053234   15.813425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482469    1.462228   16.634327    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268787    3.683887   16.633280    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181427    1.096293   17.490998    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974616    3.326742   17.514515    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916250    0.707402   18.281723    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711362    2.930624   18.271092    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588278    0.364673   19.071443    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369565    2.570530   19.062744    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.834890    4.383835   10.016314    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663436    6.616707   10.048209    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400143    6.235183   10.880794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033455    5.863686   11.687375    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742201    5.503297   12.567404    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512718    5.130216   13.370063    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189907    4.783054   14.168399    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662617    6.571481   15.003729    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861737    4.412381   14.968406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387611    6.213658   15.806713    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067490    5.863133   16.626371    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785250    5.493550   17.468417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486284    5.120735   18.248773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157958    4.774894   19.045867    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.941299    6.950564   19.035313    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:52:30  -121.784106  -1.37
iter:   2 06:53:02  -177.376852  -0.93  -1.72
iter:   3 06:53:33  -119.093562  -1.55  -1.31
iter:   4 06:54:06  -113.380635  -2.03  -1.89
iter:   5 06:54:37  -112.347154  -2.63  -2.20
iter:   6 06:55:09  -112.391045  -3.18  -2.37
iter:   7 06:55:41  -112.054993  -3.01  -2.35
iter:   8 06:56:13  -112.020968  -3.93  -2.61
iter:   9 06:56:45  -111.989152c -3.78  -2.69
iter:  10 06:57:16  -111.972166c -3.80  -2.80
iter:  11 06:57:48  -111.969550c -4.42  -2.99
iter:  12 06:58:20  -111.980061c -4.70  -3.06
iter:  13 06:58:52  -111.968784c -4.88  -2.97
iter:  14 06:59:24  -111.965105c -4.47  -3.12
iter:  15 06:59:55  -111.965583c -4.92  -3.35
iter:  16 07:00:27  -111.965007c -5.47  -3.47
iter:  17 07:01:00  -111.964609c -5.19  -3.56
iter:  18 07:01:31  -111.964296c -5.50  -3.68
iter:  19 07:02:03  -111.964342c -5.90  -3.88
iter:  20 07:02:35  -111.964262c -6.21  -3.87
iter:  21 07:03:07  -111.964072c -6.43  -3.91
iter:  22 07:03:38  -111.963957c -6.47  -4.08c
iter:  23 07:04:11  -111.963952c -6.82  -4.20c
iter:  24 07:04:43  -111.963969c -6.99  -4.26c
iter:  25 07:05:15  -111.964028c -6.89  -4.28c
iter:  26 07:05:46  -111.964062c -7.12  -4.47c
iter:  27 07:06:18  -111.964100c -7.43c -4.57c

Converged after 27 iterations.

Dipole moment: (-0.239998, -1.196705, 0.192844) |e|*Ang

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

Kinetic:       -188.353419
Potential:      +23.706536
External:        +0.000000
XC:             +56.602174
Entropy (-ST):   -2.165591
Local:           -2.836595
--------------------------
Free energy:   -113.046895
Extrapolated:  -111.964100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38535    1.43950
  0   291     -0.35718    1.31916
  0   292     -0.33905    1.23560
  0   293     -0.31000    1.09456

  1   290     -0.34680    1.27183
  1   291     -0.32999    1.19234
  1   292     -0.31044    1.09676
  1   293     -0.28911    0.99040


Fermi level: -0.29103

No gap

Forces in eV/Ang:
  0 Pd    0.10203    0.06891    0.23243
  1 Pd    0.03494   -0.02064    0.11745
  2 Au   -0.00094    0.04476   -0.19548
  3 Pd    0.06976    0.09517   -0.05139
  4 Pd   -0.02739    0.02768   -0.16254
  5 Pd   -0.08169   -0.00267   -0.13690
  6 Pd   -0.03683    0.11173   -0.05268
  7 Pd   -0.09728   -0.03726    0.07008
  8 Pd    0.09979    0.05340   -0.09775
  9 Au   -0.02057   -0.07185    0.03696
 10 Au   -0.02545   -0.00700   -0.02945
 11 Pd    0.04595    0.00646    0.00361
 12 Pd    0.02762   -0.03654    0.16264
 13 Pd   -0.03288    0.12522    0.09445
 14 Au   -0.13764    0.04885    0.09273
 15 Pd   -0.04387   -0.00291    0.01831
 16 Pd    0.08370   -0.00482   -0.02445
 17 Pd    0.06168   -0.07306   -0.05854
 18 Au    0.22062    0.14247    0.03442
 19 Au    0.13069   -0.04256    0.27613
 20 Pd    0.12618   -0.04784    0.07496
 21 Pd    0.04877   -0.01760    0.08031
 22 Pd   -0.06341    0.02292   -0.03127
 23 Pd   -0.08120    0.06514   -0.04473
 24 Au   -0.01838   -0.04004   -0.06968
 25 Pd    0.01453   -0.12810    0.02035
 26 Pd   -0.02110   -0.00503   -0.08503
 27 Pd   -0.08853   -0.08635   -0.13894
 28 Au    0.05420   -0.06788   -0.29419
 29 Pd    0.02370   -0.02364   -0.08258
 30 Pd    0.02744   -0.00091    0.02631
 31 Pd    0.01114    0.12612    0.11014
 32 Pd   -0.09133   -0.14265    0.20499
 33 Pd    0.04409    0.00998   -0.00444
 34 Pd    0.05709   -0.02202   -0.10771
 35 Pd    0.07235   -0.04853    0.18474
 36 Pd   -0.02597   -0.02411    0.01924
 37 Pd   -0.20998    0.10318   -0.08779
 38 Pd   -0.24930   -0.10789   -0.16021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315242    0.028192   10.164746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077946    2.183571   10.132775    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.649679    4.007699   10.800285    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802551    1.827819   10.880578    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290118    3.667933   11.648743    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474331    1.439545   11.653678    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927143    3.309529   12.527011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141701    1.113544   12.496056    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708007    2.928967   13.343135    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906519    0.737144   13.325430    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384887    2.563857   14.167309    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614166    0.336207   14.167668    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057720    2.202790   14.972540    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257808   -0.004037   14.997318    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803266    1.835930   15.827083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583565    4.058747   15.818040    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491620    1.460847   16.634387    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273224    3.680483   16.629108    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208208    1.112167   17.507366    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990515    3.329217   17.564953    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936264    0.695437   18.295614    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722437    2.928493   18.282921    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581119    0.366912   19.065518    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356915    2.579614   19.053056    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.824059    4.375996    9.994898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664947    6.607368   10.045325    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402210    6.236344   10.869017    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012792    5.854086   11.666131    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742317    5.497357   12.543440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522521    5.127732   13.366547    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196343    4.788064   14.172284    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663527    6.580314   15.021437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849194    4.399806   14.988236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394100    6.211130   15.806985    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072370    5.860882   16.614732    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798347    5.487401   17.496580    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483631    5.115802   18.247859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128693    4.789960   19.026906    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.904555    6.935370   19.005259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:07:05  -116.467237  -1.83
iter:   2 07:07:36  -148.900497  -1.27  -1.89
iter:   3 07:08:08  -115.940883  -1.84  -1.46
iter:   4 07:08:40  -112.668664  -2.37  -2.05
iter:   5 07:09:12  -112.174507  -3.00  -2.40
iter:   6 07:09:43  -112.193163  -3.79  -2.66
iter:   7 07:10:14  -112.086520c -3.64  -2.65
iter:   8 07:10:46  -112.080552c -4.47  -2.95
iter:   9 07:11:18  -112.073646c -4.26  -3.02
iter:  10 07:11:49  -112.072251c -4.50  -3.19
iter:  11 07:12:20  -112.072010c -5.20  -3.30
iter:  12 07:12:52  -112.081624c -4.88  -3.36
iter:  13 07:13:24  -112.070225c -5.25  -3.12
iter:  14 07:13:55  -112.070304c -5.37  -3.55
iter:  15 07:14:27  -112.070166c -5.82  -3.63
iter:  16 07:14:58  -112.069812c -5.78  -3.73
iter:  17 07:15:30  -112.069776c -5.90  -3.99
iter:  18 07:16:02  -112.069717c -6.48  -4.12c
iter:  19 07:16:33  -112.069742c -6.84  -4.18c
iter:  20 07:17:05  -112.069755c -6.82  -4.21c
iter:  21 07:17:37  -112.069708c -6.91  -4.13c
iter:  22 07:18:09  -112.069694c -7.09  -4.33c
iter:  23 07:18:41  -112.069712c -7.33  -4.47c
iter:  24 07:19:12  -112.069721c -7.36  -4.60c
iter:  25 07:19:44  -112.069742c -7.47c -4.84c

Converged after 25 iterations.

Dipole moment: (-0.651442, -1.710797, 0.253771) |e|*Ang

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

Kinetic:       -191.184360
Potential:      +26.010755
External:        +0.000000
XC:             +56.980012
Entropy (-ST):   -2.149089
Local:           -2.801604
--------------------------
Free energy:   -113.144286
Extrapolated:  -112.069742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39529    1.43917
  0   291     -0.36252    1.29801
  0   292     -0.35246    1.25151
  0   293     -0.31900    1.08950

  1   290     -0.35282    1.25321
  1   291     -0.33575    1.17177
  1   292     -0.32015    1.09519
  1   293     -0.29542    0.97184


Fermi level: -0.30105

No gap

Forces in eV/Ang:
  0 Pd    0.03827    0.00741    0.00145
  1 Pd    0.05593   -0.01983    0.01069
  2 Au   -0.04980    0.03534   -0.12343
  3 Pd    0.01311    0.06316   -0.01308
  4 Pd   -0.07777   -0.01670   -0.06434
  5 Pd   -0.06671    0.06927   -0.04857
  6 Pd    0.04623    0.01970    0.04892
  7 Pd    0.00173   -0.00708    0.24507
  8 Pd   -0.01012    0.02802   -0.04329
  9 Au   -0.01771    0.02369    0.04891
 10 Au   -0.00499    0.04473   -0.07292
 11 Pd   -0.04877    0.07787   -0.01998
 12 Pd    0.03066   -0.01986    0.08606
 13 Pd    0.11876   -0.00842    0.00195
 14 Au   -0.01731    0.01421    0.00727
 15 Pd   -0.02872   -0.04542   -0.03015
 16 Pd    0.03163    0.01929   -0.02412
 17 Pd    0.07196   -0.06929   -0.07283
 18 Au    0.11530    0.05489    0.04604
 19 Au    0.07338    0.00381    0.20197
 20 Pd    0.06229   -0.00052    0.07677
 21 Pd    0.00166   -0.02911    0.05629
 22 Pd   -0.05677    0.03692   -0.02965
 23 Pd   -0.01047    0.01270   -0.00826
 24 Au    0.02674   -0.03471   -0.02559
 25 Pd    0.06455   -0.08119    0.02718
 26 Pd   -0.07769    0.01267   -0.07629
 27 Pd    0.00751   -0.05791   -0.01014
 28 Au   -0.00688   -0.03995   -0.03863
 29 Pd   -0.03738   -0.00464   -0.09300
 30 Pd   -0.00843   -0.05978   -0.02810
 31 Pd   -0.04323   -0.01236   -0.02283
 32 Pd    0.03626   -0.01630    0.04239
 33 Pd    0.01709    0.02311   -0.03347
 34 Pd    0.08762   -0.02629   -0.07638
 35 Pd   -0.00315    0.01118    0.10446
 36 Pd   -0.03425   -0.00404    0.02329
 37 Pd   -0.14857    0.04318   -0.02316
 38 Pd   -0.15058   -0.05331   -0.06742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330806    0.036665   10.189805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088189    2.177076   10.150028    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.654257    4.009888   10.758786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808328    1.839229   10.875731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279436    3.666885   11.623027    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459841    1.445088   11.632033    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924522    3.317832   12.533326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132506    1.114358   12.529774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712533    2.934273   13.333395    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905501    0.739868   13.329898    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383993    2.570472   14.155684    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613065    0.342478   14.165162    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059858    2.199690   14.987667    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271069   -0.002968   15.002577    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.799210    1.840180   15.835210    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577240    4.057308   15.816687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499992    1.462801   16.632316    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284674    3.671210   16.617576    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.237841    1.126874   17.528304    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.008889    3.335042   17.627594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957257    0.686762   18.316216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730352    2.923047   18.297971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569466    0.373326   19.057166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348223    2.586209   19.045212    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.818785    4.365556    9.974497    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675484    6.594052   10.045368    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393580    6.239779   10.851229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999506    5.841372   11.652857    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.737792    5.489803   12.533308    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.524786    5.126130   13.354114    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199546    4.783772   14.170008    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656983    6.578759   15.028023    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848520    4.394332   15.000771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400216    6.211575   15.802355    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086987    5.856045   16.598559    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805948    5.486297   17.528252    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477427    5.111921   18.249305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.090761    4.804647   19.010486    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.861559    6.919296   18.975856    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:20:32  -113.448864  -1.95
iter:   2 07:21:04  -123.058782  -1.85  -2.13
iter:   3 07:21:36  -113.181845  -2.25  -1.75
iter:   4 07:22:09  -112.216067  -2.90  -2.24
iter:   5 07:22:41  -112.198059  -3.39  -2.75
iter:   6 07:23:13  -112.150808c -4.06  -2.70
iter:   7 07:23:45  -112.137924c -4.37  -2.97
iter:   8 07:24:17  -112.134450c -4.25  -3.11
iter:   9 07:24:49  -112.133174c -4.78  -3.26
iter:  10 07:25:20  -112.133254c -4.99  -3.39
iter:  11 07:25:52  -112.131721c -5.22  -3.39
iter:  12 07:26:25  -112.131130c -5.27  -3.58
iter:  13 07:26:57  -112.130957c -5.76  -3.66
iter:  14 07:27:29  -112.130903c -5.87  -3.82
iter:  15 07:28:00  -112.130922c -5.97  -3.93
iter:  16 07:28:32  -112.130848c -6.35  -3.97
iter:  17 07:29:04  -112.130767c -6.74  -4.06c
iter:  18 07:29:35  -112.130770c -6.85  -4.10c
iter:  19 07:30:07  -112.130708c -6.63  -4.15c
iter:  20 07:30:39  -112.130701c -6.99  -4.24c
iter:  21 07:31:11  -112.130714c -7.02  -4.32c
iter:  22 07:31:42  -112.130716c -7.04  -4.38c
iter:  23 07:32:14  -112.130753c -7.14  -4.59c
iter:  24 07:32:45  -112.130723c -7.83c -4.71c

Converged after 24 iterations.

Dipole moment: (-0.599499, -1.495407, 0.227796) |e|*Ang

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

Kinetic:       -193.830804
Potential:      +28.142605
External:        +0.000000
XC:             +57.420400
Entropy (-ST):   -2.128694
Local:           -2.798578
--------------------------
Free energy:   -113.195071
Extrapolated:  -112.130723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41017    1.44884
  0   291     -0.37314    1.28956
  0   292     -0.36511    1.25236
  0   293     -0.32908    1.07762

  1   290     -0.36291    1.24204
  1   291     -0.34492    1.15568
  1   292     -0.33130    1.08863
  1   293     -0.30339    0.94937


Fermi level: -0.31352

No gap

Forces in eV/Ang:
  0 Pd    0.02418   -0.00647   -0.04257
  1 Pd    0.02435   -0.04553    0.01946
  2 Au   -0.08115    0.01301   -0.04714
  3 Pd   -0.03909    0.01385    0.01073
  4 Pd   -0.03936   -0.04904   -0.00537
  5 Pd    0.01770    0.03514    0.02234
  6 Pd    0.03749   -0.04275    0.03649
  7 Pd    0.05702   -0.00933    0.08834
  8 Pd   -0.04243    0.02232   -0.02187
  9 Au   -0.01802    0.01849    0.01432
 10 Au   -0.02544    0.01827   -0.02160
 11 Pd   -0.00312    0.04283   -0.04226
 12 Pd    0.05037    0.02362    0.07864
 13 Pd    0.02636   -0.01547   -0.00635
 14 Au   -0.00244   -0.01254    0.02533
 15 Pd    0.02619   -0.02985   -0.02219
 16 Pd    0.04693    0.00010   -0.05115
 17 Pd    0.03899   -0.01883   -0.04151
 18 Au    0.01603   -0.01180    0.03046
 19 Au    0.01327    0.03488    0.08226
 20 Pd   -0.04002    0.02954    0.00123
 21 Pd   -0.02987   -0.00287    0.01047
 22 Pd   -0.01502    0.01721   -0.02678
 23 Pd    0.05031   -0.02676    0.01226
 24 Au    0.04112    0.01515    0.02208
 25 Pd    0.00866    0.00821    0.05066
 26 Pd   -0.03960    0.02686   -0.02461
 27 Pd    0.02556    0.01365    0.04240
 28 Au    0.02185   -0.01727   -0.01251
 29 Pd   -0.05935    0.03311   -0.08588
 30 Pd   -0.02308   -0.00630   -0.05942
 31 Pd    0.01815   -0.04350   -0.01271
 32 Pd    0.06135   -0.01349    0.01421
 33 Pd   -0.01440   -0.01582   -0.04597
 34 Pd    0.03128   -0.03032   -0.05716
 35 Pd   -0.02181    0.03948    0.00555
 36 Pd   -0.04764   -0.00853   -0.02866
 37 Pd   -0.05928   -0.01411    0.01487
 38 Pd   -0.03177    0.00924    0.04482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338574    0.038868   10.194072    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093358    2.169577   10.158656    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.647162    4.011409   10.741117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805322    1.843479   10.875571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272892    3.660944   11.614578    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458598    1.449431   11.628124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926823    3.315207   12.538544    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136024    1.113565   12.545892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709438    2.938308   13.328146    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903331    0.742231   13.331971    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380552    2.573783   14.150883    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613853    0.347821   14.159570    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066124    2.202011   15.000904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275511   -0.003879   15.003895    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797527    1.839860   15.841356    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578974    4.054372   15.814365    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508192    1.462929   16.625797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291725    3.667345   16.610215    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247717    1.129474   17.538324    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015356    3.341234   17.655139    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958285    0.687245   18.321687    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729528    2.921546   18.303243    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564899    0.376756   19.051609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351487    2.585036   19.044061    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.821226    4.364631    9.970543    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678474    6.592309   10.051003    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387752    6.243979   10.843780    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997488    5.839979   11.653308    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739298    5.485903   12.528325    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519319    5.129770   13.341386    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198125    4.783200   14.162658    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658231    6.573521   15.029788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854618    4.390716   15.006423    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400226    6.209109   15.795912    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093723    5.851224   16.587536    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806238    5.490371   17.537740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470170    5.109515   18.245610    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.073523    4.807165   19.006914    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.845904    6.915956   18.972484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:33:33  -112.295123  -2.66
iter:   2 07:34:05  -113.938424  -2.81  -2.63
iter:   3 07:34:36  -112.209795  -3.17  -2.11
iter:   4 07:35:08  -112.153600  -3.91  -2.82
iter:   5 07:35:40  -112.151285c -4.67  -3.24
iter:   6 07:36:11  -112.149378c -4.81  -3.31
iter:   7 07:36:44  -112.148638c -4.92  -3.45
iter:   8 07:37:15  -112.148287c -5.44  -3.62
iter:   9 07:37:46  -112.148026c -5.44  -3.75
iter:  10 07:38:17  -112.148380c -5.79  -3.94
iter:  11 07:38:48  -112.147910c -6.18  -3.76
iter:  12 07:39:20  -112.147974c -6.39  -4.02c
iter:  13 07:39:51  -112.147816c -6.41  -4.12c
iter:  14 07:40:22  -112.147809c -6.59  -4.32c
iter:  15 07:40:53  -112.147776c -6.93  -4.43c
iter:  16 07:41:24  -112.147774c -7.21  -4.50c
iter:  17 07:41:56  -112.147789c -7.40c -4.52c

Converged after 17 iterations.

Dipole moment: (-0.706865, -1.389865, 0.214751) |e|*Ang

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

Kinetic:       -194.401342
Potential:      +28.572472
External:        +0.000000
XC:             +57.526481
Entropy (-ST):   -2.121678
Local:           -2.784561
--------------------------
Free energy:   -113.208628
Extrapolated:  -112.147789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41629    1.45771
  0   291     -0.37596    1.28465
  0   292     -0.36901    1.25241
  0   293     -0.33230    1.07430

  1   290     -0.36624    1.23940
  1   291     -0.34772    1.15041
  1   292     -0.33404    1.08295
  1   293     -0.30734    0.94970


Fermi level: -0.31741

No gap

Forces in eV/Ang:
  0 Pd    0.00214   -0.00491   -0.01754
  1 Pd    0.00910   -0.01767    0.01182
  2 Au   -0.03198   -0.01029   -0.01216
  3 Pd   -0.02176   -0.01456    0.01196
  4 Pd   -0.01031   -0.02226    0.00845
  5 Pd    0.03012    0.00638    0.02112
  6 Pd    0.00093   -0.01305    0.01572
  7 Pd    0.02730   -0.00039    0.01792
  8 Pd   -0.02449   -0.00493    0.00318
  9 Au    0.00439    0.02069    0.02970
 10 Au    0.01105    0.01922   -0.01709
 11 Pd   -0.01494    0.02107   -0.02944
 12 Pd    0.01615    0.01698    0.04052
 13 Pd    0.02627   -0.00941   -0.01553
 14 Au    0.02701   -0.01823    0.02128
 15 Pd    0.02369   -0.02851   -0.00992
 16 Pd    0.00941   -0.00544   -0.01159
 17 Pd    0.01282    0.00956   -0.00044
 18 Au   -0.01615   -0.02079    0.01234
 19 Au   -0.01922    0.03100    0.04354
 20 Pd   -0.03533    0.02166   -0.01333
 21 Pd    0.00436    0.00030   -0.01259
 22 Pd   -0.00104   -0.00686   -0.04995
 23 Pd    0.02584   -0.02160   -0.00748
 24 Au    0.00261    0.01603    0.03177
 25 Pd   -0.00655    0.03228    0.02106
 26 Pd    0.00462    0.01516   -0.00353
 27 Pd    0.02389    0.01328    0.02019
 28 Au   -0.01011   -0.00040    0.01911
 29 Pd   -0.01946    0.01070   -0.05594
 30 Pd   -0.01669   -0.00749   -0.05807
 31 Pd    0.01178   -0.02304   -0.00972
 32 Pd    0.03583   -0.00311   -0.00895
 33 Pd   -0.00213   -0.00773   -0.02657
 34 Pd   -0.01098   -0.01019    0.00821
 35 Pd   -0.02062    0.02567   -0.01701
 36 Pd   -0.02336   -0.00894   -0.04527
 37 Pd   -0.02050   -0.00742    0.00604
 38 Pd   -0.00034    0.00345    0.04161

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341730    0.039250   10.194342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096431    2.164876   10.163503    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640644    4.010671   10.732969    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801928    1.843280   10.876869    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269297    3.656337   11.612249    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461875    1.451636   11.629025    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927366    3.313497   12.541972    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140174    1.113060   12.553859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705756    2.939056   13.326473    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903250    0.745459   13.337226    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381124    2.577539   14.146718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612046    0.352510   14.153821    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070318    2.204764   15.011537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280638   -0.004673   15.002624    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800085    1.837503   15.846707    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582462    4.049334   15.812374    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512314    1.462194   16.622241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296033    3.667062   16.607660    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249803    1.128275   17.543165    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.015351    3.347106   17.671251    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.954538    0.690136   18.321961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730361    2.920983   18.303512    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562954    0.376900   19.042559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355445    2.582100   19.042291    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.822102    4.366306    9.973492    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678600    6.595456   10.055684    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386583    6.247276   10.840507    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999786    5.840761   11.655314    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.738488    5.484267   12.527774    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515203    5.132065   13.329158    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195520    4.781784   14.152412    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660180    6.569623   15.029542    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860860    4.388337   15.008078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400303    6.207482   15.790268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094505    5.848281   16.584956    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803834    5.494842   17.539366    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.464635    5.107402   18.238251    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.064150    4.807620   19.006119    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.839565    6.914647   18.976249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:42:42  -112.184798  -2.99
iter:   2 07:43:13  -112.664350  -3.44  -2.94
iter:   3 07:43:45  -112.160881  -3.72  -2.33
iter:   4 07:44:16  -112.155548  -4.74  -3.22
iter:   5 07:44:47  -112.155166c -5.07  -3.47
iter:   6 07:45:18  -112.155122c -5.13  -3.55
iter:   7 07:45:50  -112.154603c -5.50  -3.67
iter:   8 07:46:21  -112.154581c -5.81  -3.78
iter:   9 07:46:52  -112.154312c -5.77  -3.86
iter:  10 07:47:23  -112.154301c -6.20  -4.03c
iter:  11 07:47:54  -112.154270c -6.35  -4.14c
iter:  12 07:48:25  -112.154246c -6.75  -4.21c
iter:  13 07:48:57  -112.154198c -6.76  -4.39c
iter:  14 07:49:28  -112.154220c -6.95  -4.56c
iter:  15 07:49:59  -112.154193c -7.35  -4.69c
iter:  16 07:50:30  -112.154205c -7.68c -4.77c

Converged after 16 iterations.

Dipole moment: (-0.651374, -1.259953, 0.198932) |e|*Ang

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

Kinetic:       -194.287335
Potential:      +28.476847
External:        +0.000000
XC:             +57.504828
Entropy (-ST):   -2.120485
Local:           -2.788303
--------------------------
Free energy:   -113.214448
Extrapolated:  -112.154205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41858    1.46383
  0   291     -0.37610    1.28196
  0   292     -0.36973    1.25238
  0   293     -0.33282    1.07328

  1   290     -0.36616    1.23560
  1   291     -0.34768    1.14661
  1   292     -0.33383    1.07830
  1   293     -0.30959    0.95728


Fermi level: -0.31814

No gap

Forces in eV/Ang:
  0 Pd   -0.00686   -0.00170    0.00426
  1 Pd   -0.00547    0.01118    0.00504
  2 Au    0.00779   -0.01384    0.00173
  3 Pd    0.00642   -0.01057    0.01157
  4 Pd   -0.00116    0.00405   -0.01274
  5 Pd    0.01359    0.00339    0.00548
  6 Pd   -0.01173   -0.00097    0.01140
  7 Pd    0.01074    0.00532   -0.00240
  8 Pd    0.00538   -0.00096    0.00825
  9 Au   -0.00135    0.00704    0.02439
 10 Au    0.01624    0.00190    0.00824
 11 Pd    0.01261    0.00027   -0.00401
 12 Pd    0.00443    0.01508    0.02316
 13 Pd   -0.00687   -0.00374    0.00781
 14 Au    0.01372   -0.00210    0.01728
 15 Pd    0.01537   -0.00625   -0.01951
 16 Pd    0.01779   -0.00971   -0.01789
 17 Pd    0.00088    0.00907   -0.00010
 18 Au   -0.02675   -0.01277   -0.00248
 19 Au   -0.01391    0.01177    0.01529
 20 Pd   -0.01296    0.00730   -0.00316
 21 Pd    0.00640    0.00733   -0.00640
 22 Pd   -0.00135   -0.01569   -0.03547
 23 Pd    0.00140   -0.00955   -0.00835
 24 Au   -0.01895    0.00504    0.02010
 25 Pd   -0.00167    0.01210    0.01688
 26 Pd    0.01538   -0.00457    0.00195
 27 Pd    0.00037    0.00726    0.00065
 28 Au   -0.00335    0.00545    0.02381
 29 Pd   -0.00401   -0.00421   -0.02076
 30 Pd    0.00574    0.01702   -0.01170
 31 Pd    0.01037   -0.01579    0.00287
 32 Pd   -0.00361    0.00132    0.00624
 33 Pd    0.00270   -0.01838   -0.03293
 34 Pd   -0.00947   -0.00390   -0.00281
 35 Pd   -0.01183   -0.00197   -0.02035
 36 Pd   -0.00561    0.00073   -0.03474
 37 Pd   -0.01679    0.00846    0.01139
 38 Pd   -0.00381   -0.00202    0.02416

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.161    14.161   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.412    60.412   1.2% |
Hamiltonian:                                11.853     0.055   0.0% |
 Atomic:                                     3.460     2.648   0.1% |
  XC Correction:                             0.813     0.813   0.0% |
 Calculate atomic Hamiltonians:              5.001     5.001   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.281     3.281   0.1% |
LCAO initialization:                        62.376     0.399   0.0% |
 LCAO eigensolver:                           4.485     0.003   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.088     0.088   0.0% |
  Orbital Layouts:                           0.360     0.360   0.0% |
  Potential matrix:                          3.929     3.929   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              56.367    56.367   1.1% |
 Set positions (LCAO WFS):                   1.126     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.589     0.589   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.488     0.488   0.0% |
Redistribute:                                0.946     0.946   0.0% |
SCF-cycle:                                4750.447    73.516   1.5% ||
 Davidson:                                4073.217   835.047  16.9% |------|
  Apply H:                                 404.108   393.473   8.0% |--|
   HMM T:                                   10.635    10.635   0.2% |
  Subspace diag:                           710.058     0.036   0.0% |
   calc_h_matrix:                          516.039   113.926   2.3% ||
    Apply H:                               402.113   391.156   7.9% |--|
     HMM T:                                 10.957    10.957   0.2% |
   diagonalize:                             12.861    12.861   0.3% |
   rotate_psi:                             181.122   181.122   3.7% ||
  calc. matrices:                         1510.016   707.580  14.4% |-----|
   Apply H:                                802.436   781.533  15.9% |-----|
    HMM T:                                  20.903    20.903   0.4% |
  diagonalize:                             273.528   273.528   5.6% |-|
  rotate_psi:                              340.460   340.460   6.9% |--|
 Density:                                  350.538     0.007   0.0% |
  Atomic density matrices:                   1.242     1.242   0.0% |
  Mix:                                     144.599   144.599   2.9% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          204.581   204.575   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              238.695     1.356   0.0% |
  Atomic:                                   46.812    27.360   0.6% |
   XC Correction:                           19.453    19.453   0.4% |
  Calculate atomic Hamiltonians:           112.808   112.808   2.3% ||
  Communicate:                               1.545     1.545   0.0% |
  Poisson:                                   0.841     0.841   0.0% |
  XC 3D grid:                               75.332    75.332   1.5% ||
 Orthonormalize:                            14.481     0.002   0.0% |
  calc_s_matrix:                             2.164     2.164   0.0% |
  inverse-cholesky:                          0.356     0.356   0.0% |
  projections:                               8.281     8.281   0.2% |
  rotate_psi_s:                              3.678     3.678   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      25.853    25.853   0.5% |
-------------------------------------------------------------------
Total:                                              4926.537 100.0%

Memory usage: 922.22 MiB
Date: Mon Mar 27 07:50:40 2023
