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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 07:17:41 2023
Arch:   x86_64
Pid:    89013
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: 174.17 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     Au      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Au          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                PAu    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:19:15  -145.089738
iter:   2 07:19:49  -136.133699  -1.30  -1.20
iter:   3 07:20:23  -133.556888  -1.59  -1.26
iter:   4 07:20:56  -175.295608  -0.73  -1.29
iter:   5 07:21:30  -129.213390  -0.74  -1.22
iter:   6 07:22:04  -117.849263  -1.68  -1.71
iter:   7 07:22:37  -113.915884  -1.94  -1.80
iter:   8 07:23:11  -112.933227  -2.27  -1.86
iter:   9 07:23:44  -112.576649  -2.13  -1.94
iter:  10 07:24:19  -113.823119  -2.59  -2.05
iter:  11 07:24:52  -112.673894  -2.72  -1.99
iter:  12 07:25:26  -112.311704  -3.22  -2.15
iter:  13 07:26:00  -112.202136  -2.81  -2.21
iter:  14 07:26:33  -112.139668c -3.29  -2.35
iter:  15 07:27:07  -112.020853c -3.46  -2.38
iter:  16 07:27:41  -111.968919c -3.22  -2.56
iter:  17 07:28:15  -111.958166c -3.69  -2.74
iter:  18 07:28:47  -111.949151c -4.28  -2.81
iter:  19 07:29:21  -111.943809c -4.05  -2.92
iter:  20 07:29:52  -111.944741c -4.49  -3.24
iter:  21 07:30:25  -111.944305c -5.31  -3.53
iter:  22 07:30:59  -111.943964c -5.51  -3.61
iter:  23 07:31:31  -111.944033c -5.62  -3.67
iter:  24 07:32:05  -111.944382c -6.09  -3.75
iter:  25 07:32:39  -111.944066c -6.18  -3.63
iter:  26 07:33:12  -111.944224c -6.48  -3.78
iter:  27 07:33:46  -111.944141c -6.29  -3.89
iter:  28 07:34:19  -111.944114c -6.76  -4.05c
iter:  29 07:34:53  -111.944047c -7.03  -4.10c
iter:  30 07:35:26  -111.944060c -7.23  -4.16c
iter:  31 07:36:00  -111.943949c -7.15  -4.12c
iter:  32 07:36:33  -111.943906c -7.55c -4.21c

Converged after 32 iterations.

Dipole moment: (-0.806729, -0.886749, 0.079418) |e|*Ang

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

Kinetic:       -184.354537
Potential:      +20.076620
External:        +0.000000
XC:             +56.215172
Entropy (-ST):   -2.185506
Local:           -2.788409
--------------------------
Free energy:   -113.036659
Extrapolated:  -111.943906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35627    1.41710
  0   291     -0.33011    1.30351
  0   292     -0.30639    1.19236
  0   293     -0.29159    1.12019

  1   290     -0.32317    1.27168
  1   291     -0.31205    1.21943
  1   292     -0.30130    1.16774
  1   293     -0.27320    1.02881


Fermi level: -0.26743

No gap

Forces in eV/Ang:
  0 Pd    0.33999   -0.01041    0.45994
  1 Pd    0.24488   -0.09419    0.35950
  2 Pd   -0.16762    0.06974   -0.28054
  3 Pd   -0.17671    0.07558    0.05728
  4 Au    0.33913    0.13822   -0.95828
  5 Au   -0.26073   -0.32347   -0.83645
  6 Pd   -0.01188   -0.11539   -0.00067
  7 Pd    0.16979   -0.07289   -0.15018
  8 Pd   -0.33419   -0.21708    0.14663
  9 Pd    0.02325    0.31680    0.01633
 10 Au    0.09946   -0.23172    0.62229
 11 Pd   -0.04520   -0.06875    0.20984
 12 Pd    0.06910   -0.13232   -0.15720
 13 Pd   -0.04235   -0.07505    0.19498
 14 Pd    0.12890    0.04106   -0.29534
 15 Pd   -0.17152    0.02426    0.21548
 16 Pd   -0.07429   -0.14530   -0.07350
 17 Pd    0.04221    0.12593    0.00613
 18 Pd    0.01799   -0.14637    0.12072
 19 Au    0.00703    0.19252    0.53559
 20 Au   -0.00447   -0.13567    0.49185
 21 Pd    0.07883    0.04898   -0.07253
 22 Pd    0.08049   -0.13853   -0.04913
 23 Au    0.02989    0.06903    0.27024
 24 Pd   -0.05004   -0.06680    0.12663
 25 Pd    0.01028    0.06810   -0.03379
 26 Pd   -0.10989    0.14742   -0.15562
 27 Pd   -0.11967   -0.13686   -0.25902
 28 Au   -0.23420    0.01835   -0.07724
 29 Au    0.01217    0.33085    0.14035
 30 Pd    0.36641    0.25715    0.22342
 31 Pd   -0.13149    0.05850    0.01752
 32 Pd   -0.04395   -0.00913   -0.07957
 33 Pd    0.16781   -0.01452    0.01192
 34 Pd    0.03723    0.10022    0.02241
 35 Pd    0.04781    0.01228    0.18681
 36 Pd    0.00332   -0.03859   -0.12202
 37 Pd   -0.09835    0.21087   -0.33542
 38 Pd   -0.24459   -0.14299   -0.56679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313648   -0.001041   10.115008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098969    2.188793   10.104964    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570638    4.037030   10.860185    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774896    1.839401   10.893967    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313562    3.677509   11.611636    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458743    1.433128   11.623820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970710    3.285779   12.526623    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194044    1.091817   12.511672    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656565    2.909241   13.360578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897476    0.764418   13.347548    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392178    2.541409   14.227369    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582880    0.359493   14.186125    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081392    2.184980   14.968645    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275414   -0.007505   15.003863    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805458    1.835949   15.774056    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570248    4.032481   15.825139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477387    1.450945   16.615466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283870    3.676280   16.623429    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178864    1.084469   17.454113    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972601    3.316570   17.495600    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894704    0.719170   18.310451    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697867    2.935848   18.254014    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595449    0.352516   19.075579    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385221    2.571484   19.107516    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864310    4.389744   10.081677    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665175    6.601446   10.065635    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371243    6.243010   10.872677    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062514    5.848213   11.681562    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743310    5.497365   12.518966    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486033    5.162246   13.359950    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213706    4.788508   14.187482    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650998    6.600486   14.986118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864919    4.395511   14.976409    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399014    6.226815   15.804783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078205    5.871920   16.625057    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771511    5.496758   17.460722    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485148    5.125302   18.249065    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167230    4.783880   19.046950    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947439    6.946706   19.023813    ( 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 07:37:29  -116.866089  -1.41
iter:   2 07:38:04  -124.765148  -1.53  -1.89
iter:   3 07:38:38  -116.644059  -1.89  -1.70
iter:   4 07:39:13  -112.969426  -2.48  -1.93
iter:   5 07:39:47  -112.649904  -2.71  -2.28
iter:   6 07:40:22  -112.362830  -3.07  -2.35
iter:   7 07:40:57  -112.289011  -3.35  -2.58
iter:   8 07:41:31  -112.274420c -3.90  -2.78
iter:   9 07:42:06  -112.261192c -4.06  -2.83
iter:  10 07:42:40  -112.256651c -4.67  -2.99
iter:  11 07:43:25  -112.253706c -4.47  -3.07
iter:  12 07:44:15  -112.255192c -4.56  -3.20
iter:  13 07:45:05  -112.252858c -5.26  -3.25
iter:  14 07:45:55  -112.252816c -5.27  -3.37
iter:  15 07:46:48  -112.252540c -5.14  -3.49
iter:  16 07:47:38  -112.252241c -5.34  -3.67
iter:  17 07:48:29  -112.252045c -5.70  -3.75
iter:  18 07:49:19  -112.252169c -6.08  -3.79
iter:  19 07:50:11  -112.251874c -6.30  -3.81
iter:  20 07:51:01  -112.251860c -6.40  -3.86
iter:  21 07:52:00  -112.251638c -6.29  -3.88
iter:  22 07:52:50  -112.251554c -6.51  -4.03c
iter:  23 07:53:38  -112.251564c -6.82  -4.10c
iter:  24 07:54:31  -112.251643c -6.72  -4.18c
iter:  25 07:55:21  -112.251660c -6.69  -4.30c
iter:  26 07:56:13  -112.251741c -6.89  -4.25c
iter:  27 07:57:03  -112.251679c -7.28  -4.26c
iter:  28 07:57:55  -112.251656c -7.48c -4.52c

Converged after 28 iterations.

Dipole moment: (0.307314, 0.261449, -0.055141) |e|*Ang

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

Kinetic:       -191.056869
Potential:      +25.771400
External:        +0.000000
XC:             +56.932576
Entropy (-ST):   -2.180694
Local:           -2.808417
--------------------------
Free energy:   -113.342003
Extrapolated:  -112.251656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36584    1.40563
  0   291     -0.34473    1.31387
  0   292     -0.31499    1.17432
  0   293     -0.30005    1.10107

  1   290     -0.33559    1.27210
  1   291     -0.32115    1.20403
  1   292     -0.30851    1.14273
  1   293     -0.28477    1.02503


Fermi level: -0.27976

No gap

Forces in eV/Ang:
  0 Pd    0.26657   -0.05223    0.17972
  1 Pd    0.21629   -0.09512    0.04573
  2 Pd   -0.00574    0.02915    0.01020
  3 Pd   -0.04564    0.05655   -0.03152
  4 Au   -0.23073   -0.01646   -0.24738
  5 Au   -0.01873    0.14427   -0.23442
  6 Pd   -0.09926    0.05564    0.07960
  7 Pd   -0.19829    0.09421    0.08651
  8 Pd    0.21430    0.04322   -0.06877
  9 Pd   -0.04405   -0.03607   -0.00895
 10 Au    0.00230    0.12267   -0.35791
 11 Pd    0.10000    0.01933   -0.14853
 12 Pd    0.06073   -0.00472    0.09679
 13 Pd    0.04308   -0.04696   -0.00089
 14 Pd   -0.10931   -0.01242    0.16460
 15 Pd   -0.07331    0.06415    0.00588
 16 Pd   -0.02663   -0.02128    0.21285
 17 Pd    0.07922   -0.02532    0.07566
 18 Pd    0.09587    0.09835    0.03251
 19 Au    0.07584   -0.08258    0.22390
 20 Au    0.02880    0.05232    0.17758
 21 Pd    0.02819   -0.08040   -0.01851
 22 Pd   -0.02938    0.03630   -0.03447
 23 Au    0.01299    0.05656    0.09372
 24 Pd   -0.03162   -0.06534    0.01795
 25 Pd    0.10374   -0.04299   -0.00622
 26 Pd   -0.15999    0.01959   -0.05416
 27 Pd   -0.12937    0.01549   -0.05401
 28 Au    0.01364    0.00260    0.00904
 29 Au    0.05984   -0.24408   -0.09185
 30 Pd    0.02190   -0.06921   -0.09867
 31 Pd   -0.01115    0.06239    0.09152
 32 Pd   -0.01308   -0.03611    0.10675
 33 Pd   -0.05000    0.02475    0.07786
 34 Pd    0.08683   -0.02763   -0.07165
 35 Pd    0.03202   -0.01724    0.10759
 36 Pd   -0.00848   -0.05049   -0.02092
 37 Pd   -0.13443    0.10244   -0.10969
 38 Pd   -0.12427   -0.07881   -0.27214

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351277   -0.006988   10.146227    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128717    2.176054   10.119054    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565764    4.041970   10.854184    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765450    1.847472   10.891989    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297048    3.679222   11.560421    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450096    1.440629   11.577104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959606    3.288909   12.535269    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176769    1.100223   12.517280    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671416    2.908442   13.356811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893272    0.768523   13.346989    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394949    2.548885   14.204192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592617    0.359855   14.175280    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089753    2.181112   14.975194    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279029   -0.014518   15.008709    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796829    1.835639   15.784483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557921    4.040078   15.831241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472606    1.444946   16.636768    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293561    3.676716   16.631818    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189754    1.091462   17.460712    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981033    3.312463   17.533544    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897726    0.721425   18.342246    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702932    2.928339   18.250161    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594292    0.352955   19.070582    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387393    2.579390   19.124566    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859601    4.380939   10.086841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676726    6.598493   10.064102    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351045    6.248878   10.862838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045401    5.846429   11.669118    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.738857    5.498113   12.517992    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492854    5.144069   13.353511    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.225378    4.787494   14.182407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646452    6.608759   14.996523    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862381    4.391350   14.986009    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397826    6.229141   15.813558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088599    5.871454   16.617827    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776208    5.495193   17.477167    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484309    5.118829   18.243696    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150106    4.800373   19.026510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.927714    6.934504   18.979828    ( 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 07:59:14  -114.441370  -1.94
iter:   2 08:00:06  -121.978172  -1.73  -2.05
iter:   3 08:00:58  -114.744149  -2.13  -1.78
iter:   4 08:01:49  -112.627795  -2.79  -2.08
iter:   5 08:02:42  -112.400997  -3.30  -2.58
iter:   6 08:03:33  -112.384711c -4.00  -2.85
iter:   7 08:04:26  -112.378303c -4.28  -2.96
iter:   8 08:05:17  -112.369480c -4.16  -3.05
iter:   9 08:06:10  -112.369031c -4.78  -3.26
iter:  10 08:07:02  -112.374144c -5.03  -3.34
iter:  11 08:07:53  -112.368280c -5.25  -3.20
iter:  12 08:08:44  -112.366961c -5.30  -3.43
iter:  13 08:09:35  -112.367199c -5.33  -3.64
iter:  14 08:10:28  -112.366972c -5.98  -3.70
iter:  15 08:11:19  -112.366967c -6.07  -3.80
iter:  16 08:12:11  -112.367279c -5.93  -3.88
iter:  17 08:13:01  -112.366895c -6.04  -3.79
iter:  18 08:13:50  -112.366780c -6.67  -4.15c
iter:  19 08:14:34  -112.366780c -7.06  -4.31c
iter:  20 08:15:26  -112.366754c -6.97  -4.36c
iter:  21 08:16:15  -112.366745c -7.13  -4.36c
iter:  22 08:17:06  -112.366731c -7.36  -4.55c
iter:  23 08:17:58  -112.366758c -7.63c -4.62c

Converged after 23 iterations.

Dipole moment: (0.440567, 1.521898, -0.203789) |e|*Ang

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

Kinetic:       -192.512341
Potential:      +26.837058
External:        +0.000000
XC:             +57.177949
Entropy (-ST):   -2.168393
Local:           -2.785227
--------------------------
Free energy:   -113.450954
Extrapolated:  -112.366758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37676    1.41020
  0   291     -0.35364    1.30973
  0   292     -0.32497    1.17509
  0   293     -0.30460    1.07491

  1   290     -0.34569    1.27338
  1   291     -0.33122    1.20520
  1   292     -0.31589    1.13076
  1   293     -0.29332    1.01864


Fermi level: -0.28959

No gap

Forces in eV/Ang:
  0 Pd    0.18295   -0.05534    0.05624
  1 Pd    0.10462   -0.06415    0.00844
  2 Pd   -0.04574    0.02935   -0.01411
  3 Pd    0.03219    0.04180    0.01539
  4 Au   -0.11489   -0.03318   -0.17683
  5 Au   -0.01892    0.06004   -0.13633
  6 Pd   -0.06796    0.06228    0.07551
  7 Pd   -0.10914    0.06898    0.11869
  8 Pd    0.08060    0.01693   -0.03717
  9 Pd   -0.01237   -0.07204    0.02997
 10 Au    0.01051    0.03664   -0.09640
 11 Pd    0.03633    0.02711   -0.08459
 12 Pd   -0.03662    0.03068    0.10728
 13 Pd   -0.00029    0.06506   -0.02378
 14 Pd   -0.03068   -0.03417    0.10035
 15 Pd    0.03419   -0.01051   -0.06247
 16 Pd    0.07743    0.06718   -0.01850
 17 Pd    0.01270   -0.08936   -0.06546
 18 Pd    0.06381    0.10592    0.00061
 19 Au    0.03943   -0.02368    0.13396
 20 Au    0.00008    0.01624    0.11726
 21 Pd    0.03189   -0.04898    0.04095
 22 Pd   -0.06698    0.06044    0.00236
 23 Au    0.01401    0.03367    0.04330
 24 Pd   -0.01442   -0.03479    0.03010
 25 Pd    0.07707   -0.04871    0.05404
 26 Pd   -0.08123    0.04917   -0.02150
 27 Pd   -0.10360    0.02381   -0.00342
 28 Au    0.01622    0.02014    0.03449
 29 Au    0.03434   -0.03502   -0.02332
 30 Pd   -0.07373   -0.06665   -0.08390
 31 Pd    0.05987   -0.02066    0.05491
 32 Pd    0.03542   -0.04688    0.09254
 33 Pd   -0.05326   -0.01372   -0.03999
 34 Pd    0.04411   -0.09562   -0.14792
 35 Pd    0.02289   -0.01508    0.06349
 36 Pd   -0.03425   -0.02733    0.00971
 37 Pd   -0.09894    0.04964   -0.01777
 38 Pd   -0.04763   -0.02435   -0.08678

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410335   -0.020310   10.181230    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167585    2.156069   10.134765    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551608    4.051203   10.843025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763142    1.860662   10.894971    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.274501    3.676736   11.483420    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437132    1.448939   11.512200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941376    3.299599   12.553414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151528    1.115612   12.538862    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686940    2.906830   13.351035    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889374    0.763650   13.352537    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400237    2.554714   14.187363    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603227    0.363641   14.158539    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088565    2.182184   14.995011    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279930   -0.007559   15.010637    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789474    1.830030   15.802205    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554652    4.042410   15.827100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482960    1.451401   16.642503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301552    3.663041   16.624099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207238    1.111466   17.466507    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992603    3.309907   17.587663    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.899154    0.722826   18.389370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712874    2.916591   18.254318    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583026    0.361508   19.067553    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391640    2.590874   19.146372    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853616    4.368846   10.097454    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696820    6.589441   10.072584    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.323904    6.263755   10.850900    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015494    5.847188   11.657145    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734958    5.502547   12.522300    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.502791    5.135190   13.348824    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.224945    4.779876   14.168932    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652562    6.610246   15.012123    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866744    4.380494   15.006184    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390801    6.227490   15.810819    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102605    5.855668   16.587529    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783697    5.491891   17.500717    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477672    5.109825   18.240379    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121474    4.821884   19.006405    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.904295    6.921120   18.930744    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:19:12  -113.546796  -1.76
iter:   2 08:20:03  -114.089506  -2.15  -2.17
iter:   3 08:20:53  -113.789440  -2.56  -2.17
iter:   4 08:21:44  -112.553816  -3.10  -2.15
iter:   5 08:22:32  -112.466379  -3.84  -2.63
iter:   6 08:23:25  -112.461149c -4.05  -2.86
iter:   7 08:24:13  -112.454332c -4.23  -2.91
iter:   8 08:25:05  -112.447800c -4.09  -3.02
iter:   9 08:25:56  -112.446272c -4.68  -3.25
iter:  10 08:26:45  -112.447868c -4.83  -3.37
iter:  11 08:27:36  -112.445826c -4.93  -3.33
iter:  12 08:28:26  -112.445116c -5.47  -3.52
iter:  13 08:29:17  -112.444914c -5.58  -3.60
iter:  14 08:30:06  -112.444634c -5.60  -3.74
iter:  15 08:30:56  -112.444554c -5.94  -3.96
iter:  16 08:31:41  -112.444573c -6.29  -4.05c
iter:  17 08:32:17  -112.444558c -6.54  -4.08c
iter:  18 08:32:53  -112.444582c -6.81  -4.14c
iter:  19 08:33:28  -112.444551c -6.85  -4.12c
iter:  20 08:34:04  -112.444548c -6.86  -4.23c
iter:  21 08:34:39  -112.444552c -7.20  -4.30c
iter:  22 08:35:43  -112.444573c -7.21  -4.36c
iter:  23 08:36:29  -112.444588c -7.13  -4.41c
iter:  24 08:37:20  -112.444608c -7.47c -4.50c

Converged after 24 iterations.

Dipole moment: (-0.203641, 2.580420, -0.327690) |e|*Ang

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

Kinetic:       -194.623557
Potential:      +28.468276
External:        +0.000000
XC:             +57.555025
Entropy (-ST):   -2.143173
Local:           -2.772766
--------------------------
Free energy:   -113.516194
Extrapolated:  -112.444608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39890    1.42881
  0   291     -0.37083    1.30776
  0   292     -0.33975    1.16126
  0   293     -0.31501    1.03898

  1   290     -0.36604    1.28592
  1   291     -0.34919    1.20683
  1   292     -0.33283    1.12738
  1   293     -0.30700    0.99892


Fermi level: -0.30721

No gap

Forces in eV/Ang:
  0 Pd   -0.00044   -0.02731   -0.07114
  1 Pd   -0.06725   -0.01926   -0.02133
  2 Pd   -0.02161    0.00763   -0.00478
  3 Pd    0.07166    0.00326    0.05353
  4 Au    0.00478   -0.03833   -0.05562
  5 Au    0.07872   -0.04056   -0.00447
  6 Pd   -0.01267    0.00841    0.03329
  7 Pd    0.02019    0.03273    0.03885
  8 Pd   -0.04853   -0.00167    0.01244
  9 Pd   -0.01720    0.02234    0.07964
 10 Au   -0.05873    0.02135   -0.04836
 11 Pd   -0.02570    0.04875   -0.01193
 12 Pd    0.01559    0.02817    0.05433
 13 Pd   -0.00021    0.00439   -0.02580
 14 Pd    0.03945   -0.03276    0.02961
 15 Pd    0.07012   -0.07202   -0.05337
 16 Pd    0.05878    0.01552   -0.06976
 17 Pd   -0.02794   -0.00539   -0.02982
 18 Pd    0.01096   -0.00738    0.00948
 19 Au   -0.00453    0.04450    0.03421
 20 Au   -0.04907   -0.01583    0.01633
 21 Pd    0.02940    0.00114    0.04606
 22 Pd   -0.01513    0.03506   -0.03447
 23 Au    0.01242   -0.01791   -0.01497
 24 Pd   -0.02481    0.00957    0.01856
 25 Pd    0.00886    0.00022    0.05958
 26 Pd    0.08755    0.00910    0.02074
 27 Pd   -0.02528    0.02251    0.02933
 28 Au   -0.03862    0.01201    0.08117
 29 Au    0.00404    0.05255   -0.05294
 30 Pd   -0.08152    0.00032   -0.07429
 31 Pd    0.03120   -0.05254    0.03841
 32 Pd    0.04327   -0.02402   -0.00037
 33 Pd    0.02221    0.01249   -0.02838
 34 Pd   -0.06211   -0.05182   -0.07534
 35 Pd    0.00908   -0.00279   -0.01915
 36 Pd   -0.02680    0.00056    0.00087
 37 Pd   -0.02592   -0.00944    0.02774
 38 Pd    0.01449    0.04177    0.08887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.416597   -0.024360   10.178267    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165292    2.151925   10.134368    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548391    4.052860   10.841694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769642    1.862373   10.900365    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271846    3.672690   11.469807    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.444032    1.446282   11.504764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938072    3.301423   12.558599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150443    1.120665   12.544635    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684574    2.906739   13.351493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886955    0.765798   13.360937    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394606    2.558221   14.178495    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602135    0.368961   14.155165    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090906    2.184886   15.002401    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280371   -0.007420   15.008352    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792160    1.826309   15.807501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560644    4.035850   15.821792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489099    1.452846   16.637864    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300004    3.661745   16.621519    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210301    1.112535   17.468308    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993547    3.313739   17.597082    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.894478    0.721642   18.396026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716813    2.915322   18.258946    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580725    0.365727   19.063392    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393313    2.590311   19.147323    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850343    4.368425   10.100263    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699866    6.588656   10.079009    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.329684    6.265841   10.851630    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009836    5.849513   11.658603    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.730588    5.504052   12.530860    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.504369    5.137945   13.342321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.217319    4.779160   14.159862    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655744    6.605688   15.017879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871199    4.377083   15.008180    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392452    6.228958   15.808657    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097894    5.849418   16.577554    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785420    5.491272   17.501349    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474504    5.108831   18.239892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115786    4.823400   19.006573    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.902913    6.923692   18.933668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:38:19  -113.080570  -2.87
iter:   2 08:38:57  -122.367765  -2.07  -2.30
iter:   3 08:39:33  -113.021198  -2.59  -1.76
iter:   4 08:40:11  -112.512335  -3.33  -2.39
iter:   5 08:40:49  -112.463755  -3.89  -2.87
iter:   6 08:41:25  -112.463537c -4.89  -3.35
iter:   7 08:42:03  -112.463110c -5.09  -3.36
iter:   8 08:42:39  -112.460436c -5.15  -3.40
iter:   9 08:43:17  -112.459965c -5.55  -3.66
iter:  10 08:43:53  -112.459713c -5.92  -3.81
iter:  11 08:44:30  -112.459434c -6.03  -3.92
iter:  12 08:45:07  -112.459440c -6.15  -4.09c
iter:  13 08:45:44  -112.459431c -6.71  -4.19c
iter:  14 08:46:22  -112.459509c -6.83  -4.33c
iter:  15 08:46:59  -112.459429c -6.72  -4.10c
iter:  16 08:47:36  -112.459426c -7.23  -4.62c
iter:  17 08:48:14  -112.459424c -7.77c -4.71c

Converged after 17 iterations.

Dipole moment: (-0.431530, 2.701707, -0.340954) |e|*Ang

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

Kinetic:       -195.092992
Potential:      +28.817371
External:        +0.000000
XC:             +57.650849
Entropy (-ST):   -2.139561
Local:           -2.764872
--------------------------
Free energy:   -113.529205
Extrapolated:  -112.459424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40134    1.43390
  0   291     -0.37068    1.30170
  0   292     -0.33949    1.15422
  0   293     -0.31477    1.03181

  1   290     -0.36772    1.28820
  1   291     -0.35042    1.20706
  1   292     -0.33400    1.12732
  1   293     -0.30751    0.99554


Fermi level: -0.30840

No gap

Forces in eV/Ang:
  0 Pd    0.00375   -0.02418   -0.03534
  1 Pd   -0.01308   -0.02173    0.00199
  2 Pd   -0.01379    0.00870    0.00366
  3 Pd    0.01382   -0.00048    0.04429
  4 Au    0.01045   -0.00761   -0.04973
  5 Au    0.05157   -0.01745   -0.00896
  6 Pd   -0.00570   -0.00418   -0.00870
  7 Pd    0.03627   -0.00931    0.00146
  8 Pd   -0.04258    0.00827   -0.00619
  9 Pd   -0.01717    0.01049    0.04004
 10 Au   -0.00524    0.00144   -0.02083
 11 Pd   -0.02026    0.02973   -0.00371
 12 Pd   -0.01724    0.01906    0.03793
 13 Pd   -0.00560    0.01891   -0.00635
 14 Pd    0.02681   -0.00905    0.03929
 15 Pd    0.04074   -0.03814   -0.02205
 16 Pd    0.04622    0.00451   -0.04626
 17 Pd   -0.01612   -0.00460   -0.02390
 18 Pd   -0.01221   -0.02234    0.00955
 19 Au    0.00386    0.02975    0.02361
 20 Au   -0.02230    0.00483    0.00969
 21 Pd    0.00647    0.00454    0.01815
 22 Pd    0.00053    0.00548   -0.03744
 23 Au    0.01126   -0.00996   -0.02547
 24 Pd   -0.01825    0.00103    0.04682
 25 Pd    0.00882    0.01600    0.07922
 26 Pd    0.04000    0.00838    0.00129
 27 Pd    0.01385    0.00502    0.00538
 28 Au   -0.01854    0.00526    0.02064
 29 Au   -0.02180    0.05084   -0.04740
 30 Pd   -0.03472    0.00306   -0.04544
 31 Pd    0.01711   -0.03688    0.02422
 32 Pd    0.00619   -0.01705    0.01282
 33 Pd    0.00902    0.00018   -0.02130
 34 Pd   -0.02080   -0.01288   -0.00333
 35 Pd   -0.01178   -0.01598   -0.01845
 36 Pd   -0.01209   -0.00212   -0.01133
 37 Pd   -0.01841    0.00911    0.00090
 38 Pd   -0.00420    0.00923    0.01960

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.422795   -0.028370   10.175334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163021    2.147822   10.133975    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.545206    4.054501   10.840376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776077    1.864066   10.905706    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269218    3.668684   11.456329    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.450863    1.443652   11.497403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934801    3.303228   12.563733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149370    1.125668   12.550350    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682232    2.906649   13.351947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884560    0.767925   13.369253    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.389031    2.561692   14.169716    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601054    0.374228   14.151823    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093223    2.187561   15.009718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280808   -0.007282   15.006091    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794820    1.822625   15.812745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566577    4.029356   15.816538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495177    1.454277   16.633270    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298472    3.660462   16.618965    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213333    1.113593   17.470091    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994482    3.317532   17.606406    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889848    0.720470   18.402615    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720712    2.914066   18.263528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578446    0.369904   19.059272    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394969    2.589753   19.148265    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847102    4.368009   10.103044    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702882    6.587879   10.085370    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335407    6.267906   10.852353    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004235    5.851815   11.660047    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.726263    5.505543   12.539335    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.505932    5.140672   13.335883    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.209768    4.778452   14.150882    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658893    6.601176   15.023577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875610    4.373706   15.010156    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394086    6.230410   15.806516    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093231    5.843231   16.567680    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787126    5.490659   17.501975    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471368    5.107847   18.239409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.110154    4.824901   19.006739    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.901544    6.926238   18.936563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:49:09  -112.508349  -2.95
iter:   2 08:49:46  -112.610073  -3.52  -2.90
iter:   3 08:50:23  -112.568554c -3.77  -2.63
iter:   4 08:51:00  -112.472126c -4.27  -2.68
iter:   5 08:51:37  -112.468081c -5.04  -3.25
iter:   6 08:52:14  -112.467253c -5.14  -3.44
iter:   7 08:52:51  -112.466799c -5.21  -3.57
iter:   8 08:53:28  -112.466676c -5.59  -3.72
iter:   9 08:54:06  -112.467242c -5.86  -3.83
iter:  10 08:54:43  -112.466359c -5.99  -3.67
iter:  11 08:55:20  -112.466275c -6.17  -4.01c
iter:  12 08:55:57  -112.466271c -6.48  -4.12c
iter:  13 08:56:34  -112.466229c -6.81  -4.23c
iter:  14 08:57:11  -112.466213c -6.77  -4.34c
iter:  15 08:57:48  -112.466175c -6.86  -4.53c
iter:  16 08:58:24  -112.466187c -7.37  -4.67c
iter:  17 08:59:00  -112.466179c -7.72c -4.50c

Converged after 17 iterations.

Dipole moment: (-0.654569, 2.825190, -0.355805) |e|*Ang

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

Kinetic:       -195.668899
Potential:      +29.297833
External:        +0.000000
XC:             +57.740392
Entropy (-ST):   -2.135656
Local:           -2.767677
--------------------------
Free energy:   -113.534007
Extrapolated:  -112.466179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40360    1.43762
  0   291     -0.37062    1.29534
  0   292     -0.33990    1.14964
  0   293     -0.31456    1.02406

  1   290     -0.36976    1.29139
  1   291     -0.35201    1.20826
  1   292     -0.33507    1.12596
  1   293     -0.30810    0.99176


Fermi level: -0.30974

No gap

Forces in eV/Ang:
  0 Pd    0.00001   -0.01941   -0.00764
  1 Pd    0.03030   -0.02095    0.02400
  2 Pd   -0.00732    0.00609    0.01960
  3 Pd   -0.03900   -0.00437    0.04145
  4 Au    0.02175    0.01910   -0.03331
  5 Au    0.03094    0.00191   -0.00668
  6 Pd   -0.00307   -0.01779   -0.04612
  7 Pd    0.05092   -0.04055   -0.03350
  8 Pd   -0.03634    0.01601   -0.01849
  9 Pd   -0.01742    0.00319    0.00998
 10 Au    0.04528   -0.01730    0.00199
 11 Pd   -0.01385    0.01608    0.00864
 12 Pd   -0.04442    0.01430    0.02721
 13 Pd   -0.01378    0.03388    0.01873
 14 Pd    0.01518    0.01145    0.05210
 15 Pd    0.01574   -0.00633    0.00618
 16 Pd    0.03549   -0.00917   -0.02650
 17 Pd   -0.00540   -0.00234   -0.01953
 18 Pd   -0.03563   -0.04070    0.01041
 19 Au    0.00982    0.01648    0.00911
 20 Au    0.00144    0.02324    0.00059
 21 Pd   -0.01535    0.00729   -0.01169
 22 Pd    0.01926   -0.02348   -0.03853
 23 Au    0.01181   -0.00679   -0.03018
 24 Pd   -0.01564   -0.00343    0.06932
 25 Pd    0.00105    0.03364    0.09607
 26 Pd    0.00667    0.00953   -0.00616
 27 Pd    0.05202   -0.01124   -0.01315
 28 Au    0.00292   -0.00198   -0.03645
 29 Au   -0.04533    0.04786   -0.03853
 30 Pd    0.00162    0.00333   -0.01696
 31 Pd    0.00648   -0.02224    0.01806
 32 Pd   -0.02807   -0.01096    0.03173
 33 Pd   -0.00353   -0.00839   -0.01366
 34 Pd    0.01519    0.02319    0.06378
 35 Pd   -0.03375   -0.02387   -0.02167
 36 Pd    0.00482   -0.00100   -0.02503
 37 Pd   -0.00728    0.02734   -0.01746
 38 Pd   -0.01939   -0.01841   -0.03365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.427265   -0.032784   10.173657    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165777    2.143034   10.136438    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542653    4.056152   10.841693    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775391    1.864771   10.912802    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269164    3.668409   11.444483    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457682    1.442948   11.491721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932303    3.302602   12.562090    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153287    1.124572   12.550372    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677989    2.908405   13.350022    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881291    0.769256   13.374801    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390705    2.562235   14.163854    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599409    0.378840   14.150330    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090083    2.190490   15.016920    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279770   -0.003830   15.006792    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797437    1.821741   15.821619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571184    4.025391   15.814311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502109    1.454067   16.628766    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297372    3.659379   16.615778    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211683    1.110370   17.472262    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996303    3.321006   17.613346    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887580    0.722424   18.407007    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721373    2.913821   18.264770    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579054    0.369908   19.052921    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.397151    2.588976   19.146037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843596    4.367166   10.111823    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705054    6.590754   10.098782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338579    6.270130   10.851890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006029    5.851966   11.659260    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.724255    5.506173   12.540225    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.502329    5.146241   13.328062    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205881    4.778138   14.143849    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661270    6.596631   15.028909    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875080    4.370574   15.014951    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394408    6.230410   15.804187    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092606    5.842106   16.568551    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784696    5.487785   17.500513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470106    5.107008   18.236482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105784    4.828958   19.004598    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.898303    6.925412   18.933591    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:59:49  -112.480404  -3.11
iter:   2 09:00:24  -112.492555  -3.99  -3.20
iter:   3 09:01:00  -112.489061c -4.37  -3.03
iter:   4 09:01:36  -112.474311c -4.76  -3.06
iter:   5 09:02:11  -112.473456c -5.17  -3.46
iter:   6 09:02:46  -112.473337c -5.23  -3.61
iter:   7 09:03:21  -112.473379c -5.46  -3.79
iter:   8 09:03:56  -112.473214c -5.97  -3.93
iter:   9 09:04:31  -112.473378c -6.00  -4.04c
iter:  10 09:05:06  -112.473113c -6.28  -3.91
iter:  11 09:05:40  -112.473004c -6.66  -4.12c
iter:  12 09:06:15  -112.472992c -6.84  -4.33c
iter:  13 09:06:50  -112.473004c -6.92  -4.40c
iter:  14 09:07:25  -112.473008c -7.07  -4.57c
iter:  15 09:07:59  -112.473032c -7.41c -4.68c

Converged after 15 iterations.

Dipole moment: (-0.900469, 2.940936, -0.369807) |e|*Ang

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

Kinetic:       -195.112359
Potential:      +28.831403
External:        +0.000000
XC:             +57.651091
Entropy (-ST):   -2.133659
Local:           -2.776338
--------------------------
Free energy:   -113.539861
Extrapolated:  -112.473032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40336    1.43785
  0   291     -0.36876    1.28815
  0   292     -0.33906    1.14699
  0   293     -0.31300    1.01777

  1   290     -0.37044    1.29583
  1   291     -0.35144    1.20693
  1   292     -0.33373    1.12083
  1   293     -0.30609    0.98322


Fermi level: -0.30945

No gap

Forces in eV/Ang:
  0 Pd    0.00043   -0.01612   -0.00770
  1 Pd    0.02012   -0.01409    0.00416
  2 Pd    0.00651   -0.00909    0.00509
  3 Pd   -0.00983   -0.01034    0.02472
  4 Au    0.02432    0.02573   -0.01574
  5 Au    0.00216    0.01263    0.00066
  6 Pd   -0.01075   -0.01542   -0.00121
  7 Pd    0.02290   -0.02076   -0.02158
  8 Pd   -0.00780    0.00871    0.00956
  9 Pd   -0.00508    0.02426    0.03092
 10 Au    0.02842    0.00538   -0.01764
 11 Pd   -0.00401    0.00633    0.00239
 12 Pd   -0.01372   -0.00457    0.00559
 13 Pd    0.00384   -0.00237    0.01344
 14 Pd   -0.00498    0.01437    0.01486
 15 Pd   -0.00180    0.00443   -0.00377
 16 Pd    0.00148   -0.00719   -0.00615
 17 Pd    0.01197    0.00884   -0.00554
 18 Pd   -0.00778   -0.01860    0.00184
 19 Au   -0.02432   -0.00862    0.00559
 20 Au    0.00161    0.00837   -0.00218
 21 Pd    0.00054    0.00531   -0.01419
 22 Pd    0.00595   -0.01132   -0.03340
 23 Au    0.00406   -0.00016   -0.03071
 24 Pd   -0.00375   -0.00704    0.02606
 25 Pd   -0.00256    0.01604    0.04790
 26 Pd    0.00951    0.01187   -0.00966
 27 Pd    0.02887   -0.00244   -0.00742
 28 Au   -0.01053   -0.00700    0.01294
 29 Au   -0.01900    0.00587   -0.00009
 30 Pd    0.01565    0.01782    0.00832
 31 Pd   -0.01728    0.00204    0.00018
 32 Pd   -0.03623    0.00008    0.00111
 33 Pd    0.00031   -0.01204   -0.01665
 34 Pd    0.00623    0.00892    0.02179
 35 Pd   -0.00603   -0.00947   -0.01173
 36 Pd    0.00060    0.00435   -0.02759
 37 Pd   -0.00093    0.00782   -0.01377
 38 Pd   -0.00655   -0.01887   -0.00990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.430660   -0.037796   10.171264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169379    2.138182   10.137730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541976    4.055739   10.842578    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775366    1.863906   10.920229    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271925    3.671188   11.434659    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461901    1.444194   11.487989    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928883    3.300630   12.562838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157522    1.122446   12.548763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675087    2.910354   13.350895    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878833    0.773759   13.383481    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394217    2.564235   14.156731    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598088    0.382675   14.149163    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087480    2.191470   15.022161    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280153   -0.002930   15.008440    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798076    1.822671   15.828312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573950    4.023161   15.811543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506232    1.453407   16.625231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298512    3.659875   16.613147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210860    1.106991   17.473672    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993455    3.321650   17.618976    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885945    0.724097   18.409908    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722704    2.914130   18.264222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579441    0.369364   19.044726    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398911    2.588629   19.140891    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841062    4.365642   10.119369    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706275    6.593831   10.112137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342329    6.273264   10.850411    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009433    5.852287   11.658257    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.720972    5.505708   12.544721    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498725    5.149452   13.323864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204958    4.780427   14.140424    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660293    6.594323   15.032183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870515    4.368644   15.017351    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394831    6.228898   15.800271    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092285    5.841355   16.569389    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783468    5.485225   17.498511    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468938    5.107109   18.231213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102636    4.831910   19.001838    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895847    6.922846   18.931729    ( 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 09:08:52  -112.521291  -3.16
iter:   2 09:09:27  -113.279294  -3.30  -2.87
iter:   3 09:10:02  -112.482837  -3.58  -2.24
iter:   4 09:10:37  -112.478841  -4.65  -3.24
iter:   5 09:11:12  -112.477871c -5.13  -3.44
iter:   6 09:11:47  -112.477444c -5.36  -3.57
iter:   7 09:12:21  -112.477452c -5.50  -3.74
iter:   8 09:12:56  -112.477484c -5.79  -3.88
iter:   9 09:13:31  -112.477379c -6.06  -3.95
iter:  10 09:14:06  -112.477328c -6.34  -4.04c
iter:  11 09:14:40  -112.477165c -6.44  -4.10c
iter:  12 09:15:15  -112.477120c -6.72  -4.29c
iter:  13 09:15:48  -112.477107c -7.04  -4.40c
iter:  14 09:16:19  -112.477099c -7.06  -4.52c
iter:  15 09:16:52  -112.477120c -7.20  -4.65c
iter:  16 09:17:26  -112.477137c -7.57c -4.71c

Converged after 16 iterations.

Dipole moment: (-0.948079, 3.271388, -0.408536) |e|*Ang

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

Kinetic:       -194.330893
Potential:      +28.174265
External:        +0.000000
XC:             +57.524010
Entropy (-ST):   -2.131730
Local:           -2.778653
--------------------------
Free energy:   -113.543002
Extrapolated:  -112.477137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40263    1.43765
  0   291     -0.36667    1.28166
  0   292     -0.33802    1.14521
  0   293     -0.31100    1.01116

  1   290     -0.37032    1.29838
  1   291     -0.35065    1.20642
  1   292     -0.33179    1.11459
  1   293     -0.30384    0.97537


Fermi level: -0.30877

No gap

Forces in eV/Ang:
  0 Pd   -0.00091   -0.00732   -0.00597
  1 Pd    0.00784   -0.00547   -0.01427
  2 Pd    0.00986   -0.00345    0.00359
  3 Pd    0.00706   -0.00489    0.00969
  4 Au    0.01493    0.01745   -0.00055
  5 Au    0.00326    0.01182    0.00514
  6 Pd   -0.00991   -0.00299    0.01693
  7 Pd   -0.01159   -0.00399   -0.00567
  8 Pd    0.00994    0.00543    0.02036
  9 Pd    0.00956    0.00541    0.02854
 10 Au    0.01196    0.00551   -0.01424
 11 Pd    0.00769   -0.00024   -0.00463
 12 Pd   -0.00353   -0.00757   -0.00562
 13 Pd   -0.00412    0.00102   -0.00101
 14 Pd   -0.01371    0.01067   -0.00125
 15 Pd   -0.01244    0.00703   -0.01225
 16 Pd   -0.01237    0.00323   -0.01575
 17 Pd    0.00482    0.00403   -0.01048
 18 Pd    0.00230   -0.00526    0.00118
 19 Au   -0.01488   -0.01951    0.00059
 20 Au    0.00397   -0.00345   -0.00784
 21 Pd   -0.00529    0.00336   -0.01343
 22 Pd   -0.00348   -0.00193   -0.01537
 23 Au    0.00071    0.00146   -0.01773
 24 Pd    0.00977   -0.01207    0.00080
 25 Pd    0.00121   -0.00908    0.01478
 26 Pd    0.00476    0.00612    0.00360
 27 Pd    0.00358    0.01268    0.00225
 28 Au   -0.00042   -0.01560    0.02152
 29 Au    0.00634   -0.00701    0.00624
 30 Pd    0.00843    0.01824    0.00762
 31 Pd   -0.01016    0.00775   -0.00043
 32 Pd   -0.01884   -0.00462    0.00033
 33 Pd   -0.00799   -0.00138   -0.01760
 34 Pd    0.00317    0.00250   -0.00289
 35 Pd    0.00288   -0.00547   -0.00673
 36 Pd    0.00297    0.00620   -0.01939
 37 Pd   -0.00814   -0.00164    0.00202
 38 Pd    0.00126   -0.00694    0.00697

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.072    24.072   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.205   105.205   1.5% ||
Hamiltonian:                                15.612     0.097   0.0% |
 Atomic:                                     2.365     1.200   0.0% |
  XC Correction:                             1.165     1.165   0.0% |
 Calculate atomic Hamiltonians:              7.811     7.811   0.1% |
 Communicate:                                0.067     0.067   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.217     5.217   0.1% |
LCAO initialization:                        51.006     0.382   0.0% |
 LCAO eigensolver:                           4.501     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.483     0.483   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          3.676     3.676   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              45.004    45.004   0.6% |
 Set positions (LCAO WFS):                   1.119     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.547     0.547   0.0% |
  ST tci:                                    0.232     0.232   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.673     0.673   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                6958.742   285.066   4.0% |-|
 Davidson:                                5779.162  1152.864  16.0% |-----|
  Apply H:                                 576.737   563.877   7.8% |--|
   HMM T:                                   12.860    12.860   0.2% |
  Subspace diag:                           984.397     0.044   0.0% |
   calc_h_matrix:                          719.920   149.470   2.1% ||
    Apply H:                               570.450   557.323   7.7% |--|
     HMM T:                                 13.127    13.127   0.2% |
   diagonalize:                             23.888    23.888   0.3% |
   rotate_psi:                             240.544   240.544   3.3% ||
  calc. matrices:                         2099.090   950.368  13.2% |----|
   Apply H:                               1148.722  1123.431  15.6% |-----|
    HMM T:                                  25.291    25.291   0.4% |
  diagonalize:                             509.502   509.502   7.1% |--|
  rotate_psi:                              456.573   456.573   6.3% |--|
 Density:                                  544.112     0.010   0.0% |
  Atomic density matrices:                   1.892     1.892   0.0% |
  Mix:                                     219.418   219.418   3.0% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          322.659   322.649   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              326.893     2.199   0.0% |
  Atomic:                                   50.646    26.610   0.4% |
   XC Correction:                           24.036    24.036   0.3% |
  Calculate atomic Hamiltonians:           167.324   167.324   2.3% ||
  Communicate:                               1.216     1.216   0.0% |
  Poisson:                                   1.167     1.167   0.0% |
  XC 3D grid:                              104.341   104.341   1.5% ||
 Orthonormalize:                            23.509     0.004   0.0% |
  calc_s_matrix:                             3.347     3.347   0.0% |
  inverse-cholesky:                          0.918     0.918   0.0% |
  projections:                              13.759    13.759   0.2% |
  rotate_psi_s:                              5.481     5.481   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      40.307    40.307   0.6% |
-------------------------------------------------------------------
Total:                                              7195.659 100.0%

Memory usage: 947.96 MiB
Date: Mon Mar 27 09:17:37 2023
