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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 05:32:58 2023
Arch:   x86_64
Pid:    95575
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: -8766591.846592

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: 174.85 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Au     Pd                
        Pd             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:35:13  -142.742075
iter:   2 05:35:45  -139.193320  -1.33  -1.21
iter:   3 05:36:19  -144.218941  -1.52  -1.24
iter:   4 05:36:53  -128.471198  -1.37  -1.22
iter:   5 05:37:28  -121.380652  -0.71  -1.34
iter:   6 05:38:01  -117.264437  -1.59  -1.65
iter:   7 05:38:33  -114.432433  -2.16  -1.78
iter:   8 05:39:07  -113.396894  -1.94  -1.81
iter:   9 05:39:41  -112.947370  -2.43  -1.90
iter:  10 05:40:15  -111.243234  -2.26  -1.91
iter:  11 05:40:44  -111.275454  -2.83  -2.09
iter:  12 05:41:14  -111.124838c -2.92  -2.17
iter:  13 05:41:44  -111.067487c -3.52  -2.28
iter:  14 05:42:14  -110.840697c -3.00  -2.33
iter:  15 05:42:44  -110.789067c -3.31  -2.53
iter:  16 05:43:13  -110.766062c -3.69  -2.73
iter:  17 05:43:43  -110.759236c -3.79  -2.88
iter:  18 05:44:13  -110.764335c -4.37  -2.91
iter:  19 05:44:42  -110.748787c -4.77  -2.91
iter:  20 05:45:12  -110.750558c -5.10  -3.05
iter:  21 05:45:41  -110.749414c -4.89  -3.07
iter:  22 05:46:11  -110.751306c -4.90  -3.14
iter:  23 05:46:41  -110.750688c -5.37  -3.24
iter:  24 05:47:11  -110.748446c -5.18  -3.42
iter:  25 05:47:40  -110.751743c -5.83  -3.74
iter:  26 05:48:10  -110.748583c -5.90  -3.53
iter:  27 05:48:39  -110.748495c -6.16  -4.03c
iter:  28 05:49:14  -110.748287c -6.56  -4.10c
iter:  29 05:49:49  -110.748240c -6.77  -4.20c
iter:  30 05:50:27  -110.748305c -6.99  -4.24c
iter:  31 05:51:05  -110.748093c -7.16  -4.31c
iter:  32 05:51:44  -110.748427c -7.28  -4.24c
iter:  33 05:52:22  -110.748417c -7.44c -4.37c

Converged after 33 iterations.

Dipole moment: (1.871268, 0.660009, -0.144406) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -174.379872
Potential:      +16.173151
External:        +0.000000
XC:             +51.088638
Entropy (-ST):   -2.064938
Local:           -2.597865
--------------------------
Free energy:   -111.780885
Extrapolated:  -110.748417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40301    1.54251
  0   288     -0.36608    1.39947
  0   289     -0.31346    1.15857
  0   290     -0.29948    1.08982

  1   287     -0.36265    1.38499
  1   288     -0.34663    1.31472
  1   289     -0.33818    1.27618
  1   290     -0.29958    1.09030


Fermi level: -0.28147

No gap

Forces in eV/Ang:
  0 Pd    0.25481    0.07068    0.60712
  1 Pd    0.10009   -0.02405    0.47088
  2 Pd    0.03421    0.12935   -0.07196
  3 Pd   -0.07780    0.01716   -0.03229
  4 Pd    0.01494    0.07147   -0.38964
  5 Pd    0.03783   -0.15776   -0.45258
  6 Pd   -0.20549    0.02118   -0.43242
  7 Pd   -0.01709   -0.12540   -0.36441
  8 Au   -0.01730   -0.10496   -0.22387
  9 Pd   -0.01988   -0.22083   -0.10991
 10 Au   -0.08565   -0.12042   -0.20560
 11 Pd    0.01620   -0.24338   -0.06224
 12 Au    0.27213   -0.27192   -0.29718
 13 Pd   -0.15484   -0.23286   -0.22520
 14 Pd    0.07206   -0.09800    0.18785
 15 Pd   -0.08544   -0.04418    0.14483
 16 Pd   -0.21435    0.00142    0.07188
 17 Au   -0.03897    0.16211    0.47944
 18 Au    0.19531    0.17081    0.50609
 19 Pd    0.23935   -0.05282    0.55171
 20 Pd    0.26454    0.15067    0.11834
 21 Pd    0.02864   -0.19457   -0.03301
 22 Pd   -0.13014    0.10168    0.02284
 23 Pd   -0.17024    0.13399   -0.03381
 24 Pd   -0.02494    0.01833    0.26019
 25 Pd   -0.01460    0.00867    0.13627
 26 Pd   -0.03300    0.00686    0.04922
 27 Pd   -0.14893   -0.11231   -0.30019
 28 Pd   -0.04105    0.19180   -0.18098
 29 Pd    0.04199    0.24193   -0.23629
 30 Pd    0.07967    0.35159   -0.36445
 31 Pd    0.17937    0.00538   -0.32543
 32 Au   -0.07394    0.18783   -0.16608
 33 Au   -0.06706    0.25251   -0.08570
 34 Pd   -0.07083   -0.03168    0.04476
 35 Au    0.29740   -0.19437    0.80302
 36 Pd    0.00348   -0.07907    0.18163
 37 Pd   -0.11676    0.03955   -0.21756
 38 Au   -0.32062   -0.02820    0.16297

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305129    0.007068   10.129726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084488    2.195806   10.116102    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590821    4.042989   10.881043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784787    1.833559   10.885010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281141    3.670832   11.668500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488598    1.449698   11.662206    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951347    3.299435   12.483447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175354    1.086566   12.490248    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688253    2.920452   13.323527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893163    0.710654   13.334923    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373666    2.552538   14.144579    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589020    0.342031   14.158916    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101692    2.171019   14.954646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264163   -0.023286   14.961844    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799773    1.822043   15.822374    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578856    4.025637   15.818072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.463380    1.465617   16.630003    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.275750    3.679897   16.670759    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196595    1.116187   17.492648    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995830    3.292035   17.497210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921605    0.747804   18.273098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692847    2.911491   18.257963    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574385    0.376537   19.082773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365208    2.577979   19.077108    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866818    4.398255   10.095033    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662684    6.595501   10.082641    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378931    6.228951   10.893161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059586    5.850666   11.677445    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762623    5.514709   12.508591    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489014    5.153353   13.322285    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185030    4.797951   14.128695    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682081    6.595173   14.951822    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861918    4.415206   14.967757    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375525    6.253516   15.795019    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067397    5.858729   16.627290    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796468    5.476091   17.522341    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485163    5.121253   18.279427    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165387    4.766746   19.058733    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.939834    6.958183   19.096787    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:53:18  -131.242409  -1.19
iter:   2 05:53:55  -216.266605  -0.58  -1.56
iter:   3 05:54:31  -120.852624  -1.30  -1.19
iter:   4 05:55:08  -113.471853  -1.86  -1.84
iter:   5 05:55:43  -112.002020  -2.51  -2.11
iter:   6 05:56:17  -111.786518  -3.32  -2.23
iter:   7 05:56:50  -111.567894  -2.34  -2.30
iter:   8 05:57:23  -111.135202  -3.37  -2.33
iter:   9 05:57:56  -111.081480  -3.60  -2.61
iter:  10 05:58:29  -111.069580c -3.61  -2.77
iter:  11 05:59:01  -111.059197c -4.20  -2.91
iter:  12 05:59:34  -111.079220c -4.66  -3.00
iter:  13 06:00:06  -111.056484c -4.77  -2.91
iter:  14 06:00:40  -111.054389c -4.65  -3.11
iter:  15 06:01:14  -111.054449c -4.78  -3.22
iter:  16 06:01:46  -111.054149c -5.16  -3.38
iter:  17 06:02:19  -111.054676c -5.05  -3.55
iter:  18 06:02:52  -111.054391c -5.42  -3.64
iter:  19 06:03:24  -111.055498c -5.37  -3.41
iter:  20 06:03:57  -111.054414c -5.98  -3.60
iter:  21 06:04:29  -111.053499c -5.85  -3.82
iter:  22 06:05:01  -111.053330c -6.35  -4.10c
iter:  23 06:05:36  -111.053346c -6.72  -4.18c
iter:  24 06:06:12  -111.053846c -6.47  -4.26c
iter:  25 06:06:47  -111.053350c -6.91  -4.26c
iter:  26 06:07:22  -111.053623c -7.19  -4.29c
iter:  27 06:07:57  -111.053683c -7.33  -4.54c
iter:  28 06:08:32  -111.053625c -7.45c -4.59c

Converged after 28 iterations.

Dipole moment: (1.390511, 1.710627, -0.271307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -180.073893
Potential:      +20.896796
External:        +0.000000
XC:             +51.762011
Entropy (-ST):   -2.070134
Local:           -2.603473
--------------------------
Free energy:   -112.088692
Extrapolated:  -111.053625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40522    1.52934
  0   288     -0.37564    1.41477
  0   289     -0.31666    1.14539
  0   290     -0.30067    1.06641

  1   287     -0.36574    1.37294
  1   288     -0.35069    1.30644
  1   289     -0.33982    1.25642
  1   290     -0.30450    1.08543


Fermi level: -0.28737

No gap

Forces in eV/Ang:
  0 Pd    0.15975   -0.00516    0.22145
  1 Pd    0.06492   -0.01330    0.10583
  2 Pd    0.02976    0.03668   -0.07878
  3 Pd    0.03011   -0.02000   -0.06324
  4 Pd   -0.10545    0.00243   -0.24676
  5 Pd   -0.05843   -0.01989   -0.28472
  6 Pd   -0.05031    0.02867   -0.02108
  7 Pd   -0.09306    0.02429    0.04000
  8 Au   -0.05099   -0.02369   -0.05585
  9 Pd    0.06885    0.01968   -0.12428
 10 Au    0.11311    0.06067   -0.02385
 11 Pd    0.01386    0.06017   -0.14912
 12 Au   -0.10129    0.07522    0.00757
 13 Pd    0.00693    0.11090   -0.01326
 14 Pd   -0.03420    0.12998   -0.07583
 15 Pd   -0.02616    0.03827   -0.05218
 16 Pd    0.13662    0.01875   -0.04203
 17 Au    0.09806   -0.08619   -0.27178
 18 Au    0.16601   -0.04873    0.12822
 19 Pd    0.11245    0.02780    0.19373
 20 Pd    0.07740   -0.02704    0.11934
 21 Pd    0.04276   -0.10269    0.10040
 22 Pd   -0.07285    0.03334    0.06698
 23 Pd   -0.15842    0.02002    0.10958
 24 Pd    0.03229   -0.00280    0.07004
 25 Pd    0.10515   -0.05079   -0.01848
 26 Pd   -0.01351    0.04230   -0.09991
 27 Pd   -0.15118   -0.06150   -0.22519
 28 Pd   -0.05843   -0.00586   -0.05506
 29 Pd    0.00893   -0.09833   -0.06374
 30 Pd   -0.08725   -0.12708   -0.06095
 31 Pd   -0.08251   -0.08279    0.08348
 32 Au    0.02249   -0.01562    0.08606
 33 Au   -0.02849   -0.13366    0.01426
 34 Pd    0.14630    0.01990   -0.01449
 35 Au    0.05437    0.06371    0.35182
 36 Pd    0.00071    0.05017    0.15502
 37 Pd   -0.05203    0.07435    0.03454
 38 Au   -0.26777   -0.01713    0.11636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331384    0.008419   10.173196    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095061    2.193542   10.141912    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595342    4.050991   10.869592    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786229    1.831638   10.876526    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268913    3.673114   11.628055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482645    1.442917   11.615456    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939589    3.303463   12.468871    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163719    1.085985   12.484892    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681657    2.914687   13.310593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900865    0.706862   13.316959    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384843    2.556458   14.135990    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591133    0.342465   14.139301    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097128    2.172462   14.947274    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260680   -0.016477   14.953979    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797680    1.834898   15.818515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573339    4.028994   15.815850    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473789    1.467905   16.626965    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286423    3.674079   16.651528    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221943    1.115103   17.522123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015982    3.293897   17.535812    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938256    0.748759   18.290705    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698773    2.893757   18.269082    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562023    0.383367   19.091441    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341468    2.584113   19.089306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869994    4.398431   10.110680    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674885    6.589653   10.084222    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376392    6.234215   10.882552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037309    5.840163   11.642079    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754472    5.519350   12.496947    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491255    5.148303   13.308058    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176788    4.792509   14.111232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677185    6.585396   14.952765    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862554    4.418566   14.973448    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370241    6.244524   15.794342    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082966    5.860233   16.626799    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811274    5.478315   17.586901    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485345    5.125065   18.303076    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155895    4.776763   19.056814    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.898792    6.955344   19.115280    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:09:25  -121.329493  -1.62
iter:   2 06:10:00  -173.789032  -0.95  -1.71
iter:   3 06:10:36  -116.764494  -1.62  -1.32
iter:   4 06:11:12  -111.925958  -2.13  -1.98
iter:   5 06:11:48  -111.453466  -2.95  -2.36
iter:   6 06:12:23  -111.460261  -3.17  -2.48
iter:   7 06:12:59  -111.221535c -3.32  -2.47
iter:   8 06:13:35  -111.198606c -4.27  -2.74
iter:   9 06:14:10  -111.181384c -4.06  -2.82
iter:  10 06:14:46  -111.176942c -4.30  -2.99
iter:  11 06:15:21  -111.171150c -4.66  -3.07
iter:  12 06:15:56  -111.170195c -4.87  -3.20
iter:  13 06:16:33  -111.176214c -5.08  -3.22
iter:  14 06:17:09  -111.166806c -4.92  -3.19
iter:  15 06:17:44  -111.166650c -5.44  -3.46
iter:  16 06:18:20  -111.166314c -5.60  -3.55
iter:  17 06:18:56  -111.166225c -5.71  -3.73
iter:  18 06:19:31  -111.166635c -5.81  -3.90
iter:  19 06:20:07  -111.165728c -6.11  -3.94
iter:  20 06:20:42  -111.166118c -6.26  -3.76
iter:  21 06:21:18  -111.166054c -6.75  -4.19c
iter:  22 06:21:55  -111.165980c -6.75  -4.31c
iter:  23 06:22:31  -111.165973c -7.01  -4.36c
iter:  24 06:23:06  -111.166049c -7.15  -4.45c
iter:  25 06:23:42  -111.166132c -7.22  -4.65c
iter:  26 06:24:18  -111.166081c -7.68c -4.86c

Converged after 26 iterations.

Dipole moment: (1.016676, 1.369878, -0.232841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -184.943503
Potential:      +24.884087
External:        +0.000000
XC:             +52.535643
Entropy (-ST):   -2.059986
Local:           -2.612315
--------------------------
Free energy:   -112.196074
Extrapolated:  -111.166081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41642    1.53330
  0   288     -0.38561    1.41424
  0   289     -0.32556    1.13953
  0   290     -0.30691    1.04717

  1   287     -0.37349    1.36279
  1   288     -0.35810    1.29421
  1   289     -0.34694    1.24246
  1   290     -0.31356    1.08031


Fermi level: -0.29747

No gap

Forces in eV/Ang:
  0 Pd    0.11075   -0.05001   -0.08492
  1 Pd    0.04352   -0.03161   -0.07638
  2 Pd   -0.00270   -0.02306   -0.06915
  3 Pd    0.05524    0.00119   -0.08553
  4 Pd   -0.10248   -0.04720   -0.14268
  5 Pd   -0.06965    0.08053   -0.10994
  6 Pd   -0.00208    0.03630    0.16717
  7 Pd   -0.03490    0.06401    0.20381
  8 Au    0.02737    0.04016   -0.02664
  9 Pd   -0.03301    0.05429    0.01855
 10 Au   -0.07489    0.03491   -0.13007
 11 Pd    0.02314    0.08498   -0.05487
 12 Au    0.03156    0.01586    0.07383
 13 Pd   -0.00103    0.02585    0.01341
 14 Pd   -0.02993   -0.00554   -0.04728
 15 Pd   -0.00408    0.02267    0.01215
 16 Pd    0.09575   -0.03243   -0.03702
 17 Au    0.07487   -0.06271   -0.03708
 18 Au    0.05771   -0.01560    0.08284
 19 Pd    0.02201    0.05389    0.06665
 20 Pd    0.01967   -0.06517    0.04797
 21 Pd    0.04388    0.00587    0.05159
 22 Pd   -0.02659   -0.03172    0.00856
 23 Pd   -0.02256    0.01667    0.00467
 24 Pd    0.06105   -0.03034   -0.04374
 25 Pd    0.10131   -0.03370   -0.05866
 26 Pd   -0.00784    0.01913   -0.14210
 27 Pd   -0.11997   -0.04411   -0.02859
 28 Pd   -0.05136   -0.02128    0.05857
 29 Pd   -0.03548   -0.07693   -0.01715
 30 Pd   -0.00483   -0.03630   -0.04464
 31 Pd   -0.06314    0.01091    0.08759
 32 Au   -0.01662   -0.01135    0.09179
 33 Au    0.04268   -0.02540   -0.00941
 34 Pd    0.09873    0.01808   -0.01462
 35 Au   -0.02718    0.06131    0.17595
 36 Pd    0.07344   -0.01697    0.04411
 37 Pd   -0.09028   -0.01888   -0.00716
 38 Au   -0.16025    0.03479    0.07895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361636    0.002699   10.186928    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107050    2.187697   10.147868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597249    4.052690   10.853927    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793726    1.831287   10.860235    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249333    3.668188   11.585554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470676    1.449656   11.574291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931644    3.310656   12.481161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153742    1.093268   12.507171    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682747    2.916718   13.298345    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898867    0.710082   13.310892    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.377210    2.561383   14.110708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595574    0.351516   14.122581    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103773    2.171463   14.950811    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256925   -0.013317   14.949564    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793520    1.837843   15.812779    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569316    4.033004   15.818794    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488817    1.464128   16.621394    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301024    3.664946   16.645281    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243272    1.114840   17.553194    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030669    3.301722   17.568835    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.951560    0.741820   18.306418    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707934    2.884731   18.280562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551350    0.382943   19.096482    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326251    2.590904   19.094387    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879785    4.394352   10.114303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694290    6.582535   10.078273    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373764    6.239203   10.858351    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008822    5.827942   11.619474    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743156    5.520855   12.498214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487595    5.138552   13.296495    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173923    4.790072   14.092547    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668607    6.583143   14.961228    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859337    4.420943   14.986700    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.373371    6.240835   15.791479    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102543    5.863010   16.625116    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817498    5.485343   17.649796    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496142    5.122997   18.321552    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137304    4.778594   19.051898    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.854484    6.958861   19.136490    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:25:11  -114.690520  -1.81
iter:   2 06:25:46  -133.955900  -1.50  -1.94
iter:   3 06:26:22  -112.950585  -2.03  -1.58
iter:   4 06:26:58  -111.414803  -2.58  -2.19
iter:   5 06:27:33  -111.306337  -3.29  -2.55
iter:   6 06:28:09  -111.338199c -3.73  -2.68
iter:   7 06:28:45  -111.251453c -4.28  -2.64
iter:   8 06:29:21  -111.237846c -4.10  -2.92
iter:   9 06:29:57  -111.234656c -4.49  -3.12
iter:  10 06:30:33  -111.232719c -4.94  -3.22
iter:  11 06:31:08  -111.232093c -5.18  -3.30
iter:  12 06:31:44  -111.230514c -4.96  -3.39
iter:  13 06:32:21  -111.230192c -5.40  -3.64
iter:  14 06:32:57  -111.230405c -5.67  -3.73
iter:  15 06:33:32  -111.229455c -5.92  -3.89
iter:  16 06:34:06  -111.229844c -6.02  -3.75
iter:  17 06:34:38  -111.229877c -6.41  -4.07c
iter:  18 06:35:10  -111.229948c -6.51  -4.17c
iter:  19 06:35:42  -111.229904c -6.76  -4.20c
iter:  20 06:36:14  -111.229857c -6.88  -4.38c
iter:  21 06:36:46  -111.229967c -7.28  -4.50c
iter:  22 06:37:16  -111.229803c -7.43c -4.48c

Converged after 22 iterations.

Dipole moment: (0.919563, 1.277469, -0.221070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -190.204711
Potential:      +29.190613
External:        +0.000000
XC:             +53.430493
Entropy (-ST):   -2.042745
Local:           -2.624826
--------------------------
Free energy:   -112.251176
Extrapolated:  -111.229803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43104    1.54533
  0   288     -0.39793    1.41874
  0   289     -0.33505    1.13099
  0   290     -0.31810    1.04698

  1   287     -0.38386    1.35905
  1   288     -0.36699    1.28348
  1   289     -0.35578    1.23116
  1   290     -0.32352    1.07398


Fermi level: -0.30869

No gap

Forces in eV/Ang:
  0 Pd    0.06830   -0.02940   -0.08936
  1 Pd    0.03432   -0.03582   -0.02996
  2 Pd   -0.04271   -0.01593   -0.05616
  3 Pd   -0.00192    0.02597   -0.03218
  4 Pd   -0.01138   -0.06429   -0.05631
  5 Pd    0.01620    0.01936   -0.03603
  6 Pd    0.02307    0.00215    0.06334
  7 Pd    0.00597    0.00449    0.02723
  8 Au   -0.05137    0.05793   -0.00102
  9 Pd   -0.02108    0.01248    0.02345
 10 Au   -0.02518    0.04383   -0.01178
 11 Pd   -0.03709    0.01474   -0.02112
 12 Au   -0.04370    0.02023    0.14059
 13 Pd   -0.00310    0.00415    0.04077
 14 Pd    0.03965   -0.04580    0.02106
 15 Pd    0.01418    0.00891    0.06474
 16 Pd    0.03596   -0.00862   -0.02698
 17 Au    0.02325   -0.03420   -0.04661
 18 Au   -0.01498    0.00634    0.05017
 19 Pd   -0.00617    0.02342   -0.00589
 20 Pd   -0.01656   -0.04959   -0.02161
 21 Pd    0.00943    0.04970   -0.02915
 22 Pd    0.00876   -0.03973   -0.04371
 23 Pd    0.05558   -0.03190   -0.02793
 24 Pd    0.03063   -0.03290   -0.02545
 25 Pd    0.01876    0.01602    0.00135
 26 Pd   -0.01860    0.01048   -0.07468
 27 Pd   -0.00477    0.01114    0.00754
 28 Pd   -0.02540   -0.00601    0.04111
 29 Pd   -0.02197    0.06448   -0.01330
 30 Pd   -0.02822   -0.00272    0.01404
 31 Pd   -0.01335    0.00979    0.09076
 32 Au    0.02895   -0.01340    0.08804
 33 Au    0.06235   -0.01253   -0.04033
 34 Pd    0.01836    0.01427    0.02435
 35 Au   -0.03493    0.03640    0.05695
 36 Pd    0.01782   -0.02773   -0.06123
 37 Pd   -0.03419   -0.05173    0.01141
 38 Au   -0.05249    0.04987    0.04335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380957   -0.002116   10.184687    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115664    2.181388   10.149322    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592712    4.052200   10.841610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795160    1.834422   10.851299    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242069    3.659129   11.563100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469477    1.452605   11.553953    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931011    3.313084   12.489556    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150940    1.095145   12.514346    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675602    2.923826   13.293413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896414    0.711460   13.310359    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373097    2.568300   14.101849    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592058    0.354923   14.113742    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099908    2.173271   14.968310    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254868   -0.011964   14.952401    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797675    1.833656   15.814283    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569417    4.035322   15.828041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497483    1.462372   16.616475    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308443    3.658216   16.637074    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249454    1.115951   17.571366    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036026    3.306634   17.581259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.954951    0.734276   18.309421    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711983    2.886711   18.280517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548366    0.378674   19.092945    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326995    2.589345   19.093122    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886300    4.389201   10.114173    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702469    6.582373   10.077597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370385    6.242289   10.842058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998856    5.825149   11.610705    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736269    5.521426   12.502144    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484239    5.144781   13.289960    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168951    4.789536   14.087221    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664854    6.582887   14.974195    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862213    4.420615   15.001351    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381460    6.238097   15.785277    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110908    5.865579   16.627954    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.816756    5.491407   17.680703    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500995    5.119099   18.320854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127238    4.773455   19.051448    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.832229    6.965781   19.149413    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:38:03  -111.911488  -2.41
iter:   2 06:38:35  -113.149141  -2.40  -2.28
iter:   3 06:39:07  -112.398406  -2.68  -2.15
iter:   4 06:39:39  -111.307842  -3.36  -2.17
iter:   5 06:40:11  -111.263990  -4.23  -2.88
iter:   6 06:40:43  -111.257799c -4.55  -3.13
iter:   7 06:41:16  -111.254225c -4.69  -3.24
iter:   8 06:41:48  -111.253307c -4.94  -3.41
iter:   9 06:42:20  -111.252840c -5.39  -3.50
iter:  10 06:42:53  -111.252616c -5.45  -3.63
iter:  11 06:43:25  -111.253229c -5.49  -3.45
iter:  12 06:44:05  -111.252315c -5.99  -3.77
iter:  13 06:44:45  -111.252192c -6.07  -3.94
iter:  14 06:45:25  -111.252076c -6.55  -4.13c
iter:  15 06:46:05  -111.252023c -6.30  -4.14c
iter:  16 06:46:46  -111.252130c -6.84  -4.31c
iter:  17 06:47:26  -111.251721c -7.01  -4.34c
iter:  18 06:48:07  -111.251922c -6.99  -4.21c
iter:  19 06:48:47  -111.251895c -7.22  -4.62c
iter:  20 06:49:27  -111.251925c -7.71c -4.72c

Converged after 20 iterations.

Dipole moment: (1.132227, 1.093130, -0.196169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -192.687877
Potential:      +31.231719
External:        +0.000000
XC:             +53.841913
Entropy (-ST):   -2.034744
Local:           -2.620308
--------------------------
Free energy:   -112.269297
Extrapolated:  -111.251925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43752    1.54783
  0   288     -0.40489    1.42366
  0   289     -0.34106    1.13218
  0   290     -0.32383    1.04683

  1   287     -0.39028    1.36190
  1   288     -0.37010    1.27123
  1   289     -0.36050    1.22619
  1   290     -0.33009    1.07796


Fermi level: -0.31446

No gap

Forces in eV/Ang:
  0 Pd    0.02399   -0.02146   -0.06377
  1 Pd    0.02065   -0.01734   -0.01886
  2 Pd   -0.01814   -0.00648   -0.01938
  3 Pd    0.00174    0.01103   -0.00326
  4 Pd    0.01843   -0.01909   -0.00517
  5 Pd    0.02790   -0.00905    0.01062
  6 Pd   -0.01700   -0.00985    0.03603
  7 Pd    0.01308   -0.00040    0.00121
  8 Au   -0.00331    0.03111    0.01853
  9 Pd   -0.04148    0.02971    0.04091
 10 Au   -0.04392    0.01717   -0.01588
 11 Pd   -0.01001    0.02723   -0.03681
 12 Au    0.00557   -0.01176    0.05074
 13 Pd   -0.00941   -0.01013    0.02284
 14 Pd    0.02649   -0.02736    0.01515
 15 Pd    0.01847    0.00512    0.02073
 16 Pd    0.00157    0.00189   -0.01683
 17 Au   -0.00944    0.02194    0.00725
 18 Au   -0.02771    0.00226    0.04075
 19 Pd   -0.00950   -0.00266   -0.01182
 20 Pd    0.00112   -0.01297   -0.03540
 21 Pd   -0.00169    0.01267   -0.01980
 22 Pd   -0.00668   -0.01548   -0.05325
 23 Pd    0.04284   -0.01894   -0.02657
 24 Pd   -0.00541   -0.00995   -0.01684
 25 Pd   -0.01232    0.01381    0.01494
 26 Pd    0.00246   -0.00642   -0.03266
 27 Pd    0.02960    0.01584    0.00949
 28 Pd   -0.01337    0.01437    0.03136
 29 Pd   -0.02592    0.03969   -0.02501
 30 Pd    0.01554    0.00451   -0.00287
 31 Pd    0.00847    0.00878    0.05415
 32 Au    0.00771   -0.01552    0.05127
 33 Au    0.03539   -0.01013   -0.02487
 34 Pd   -0.01224    0.00012    0.04300
 35 Au   -0.04218    0.02370    0.02406
 36 Pd    0.00203   -0.02346   -0.07060
 37 Pd    0.00587   -0.04597    0.00971
 38 Au   -0.00199    0.02035    0.04581

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.393275   -0.007216   10.176494    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122563    2.176385   10.147944    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588820    4.051402   10.833469    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796449    1.836929   10.846771    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240918    3.653152   11.551466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472380    1.452315   11.545181    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927475    3.312885   12.498126    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150907    1.096194   12.518120    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.672525    2.930737   13.293723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889716    0.716737   13.315250    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365574    2.573779   14.095294    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589731    0.361029   14.103456    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099097    2.172558   14.981793    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252663   -0.012114   14.956489    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802584    1.829259   15.816242    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571895    4.037304   15.833862    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502158    1.462074   16.611784    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310732    3.658393   16.633289    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249372    1.116268   17.585687    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037764    3.308339   17.586308    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957373    0.729399   18.306559    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713737    2.888094   18.278751    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545376    0.375191   19.084419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331905    2.586418   19.089710    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888212    4.385851   10.112238    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704831    6.583728   10.079254    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369479    6.242820   10.830081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997816    5.825674   11.606692    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731103    5.523827   12.507830    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479116    5.151621   13.283078    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168985    4.788995   14.083799    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663957    6.583431   14.987570    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864315    4.418127   15.015051    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.389350    6.234519   15.779499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113656    5.866681   16.635238    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.810755    5.497740   17.699595    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503335    5.114564   18.311837    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123730    4.765444   19.052826    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.820904    6.971104   19.162322    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:50:26  -111.659011  -2.72
iter:   2 06:51:06  -117.250046  -2.30  -2.38
iter:   3 06:51:46  -111.553335  -2.73  -1.88
iter:   4 06:52:26  -111.290155  -3.44  -2.57
iter:   5 06:53:06  -111.269645c -4.24  -3.03
iter:   6 06:53:47  -111.269869c -4.69  -3.24
iter:   7 06:54:27  -111.264158c -5.11  -3.30
iter:   8 06:55:08  -111.263028c -5.01  -3.49
iter:   9 06:55:48  -111.262456c -5.51  -3.62
iter:  10 06:56:27  -111.263224c -5.82  -3.72
iter:  11 06:57:08  -111.262751c -5.83  -3.88
iter:  12 06:57:46  -111.262668c -6.23  -3.99
iter:  13 06:58:27  -111.262379c -6.44  -4.13c
iter:  14 06:59:07  -111.262798c -6.77  -4.30c
iter:  15 06:59:48  -111.262436c -6.65  -4.12c
iter:  16 07:00:29  -111.262462c -7.21  -4.58c
iter:  17 07:01:07  -111.262511c -7.45c -4.65c

Converged after 17 iterations.

Dipole moment: (1.418605, 1.072136, -0.190041) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.974242
Potential:      +32.280604
External:        +0.000000
XC:             +54.062570
Entropy (-ST):   -2.030713
Local:           -2.616086
--------------------------
Free energy:   -112.277868
Extrapolated:  -111.262511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44035    1.54889
  0   288     -0.40841    1.42771
  0   289     -0.34474    1.13787
  0   290     -0.32609    1.04547

  1   287     -0.39372    1.36584
  1   288     -0.37041    1.26093
  1   289     -0.36242    1.22329
  1   290     -0.33376    1.08366


Fermi level: -0.31699

No gap

Forces in eV/Ang:
  0 Pd   -0.00565   -0.00484   -0.02338
  1 Pd    0.00690   -0.00063   -0.00437
  2 Pd    0.00362   -0.00256    0.00567
  3 Pd    0.01071    0.00007    0.02896
  4 Pd    0.01899    0.01642    0.01134
  5 Pd    0.01952   -0.01484    0.00906
  6 Pd   -0.00714   -0.00379   -0.00933
  7 Pd   -0.00683   -0.00145   -0.01854
  8 Au   -0.01189    0.01446   -0.00334
  9 Pd   -0.00886    0.01423    0.01545
 10 Au    0.01488    0.00472   -0.00412
 11 Pd   -0.00248   -0.00855   -0.02583
 12 Au   -0.01231   -0.01878    0.00770
 13 Pd   -0.00748   -0.00834    0.01377
 14 Pd    0.01623   -0.00708    0.00504
 15 Pd   -0.00358    0.00432   -0.00929
 16 Pd   -0.01034    0.00531   -0.01274
 17 Au   -0.00180    0.00759    0.00953
 18 Au   -0.01848    0.01414    0.01408
 19 Pd   -0.01113   -0.02452   -0.00471
 20 Pd    0.00121    0.00614   -0.02910
 21 Pd   -0.00212   -0.00056   -0.01042
 22 Pd    0.00978   -0.00633   -0.02827
 23 Pd    0.00539   -0.00436   -0.01283
 24 Pd   -0.01870   -0.00138    0.00752
 25 Pd   -0.00979    0.00324    0.02670
 26 Pd    0.00365   -0.00779    0.00037
 27 Pd    0.03321    0.01000   -0.00097
 28 Pd   -0.00828    0.00427    0.01829
 29 Pd   -0.00170    0.02856   -0.02457
 30 Pd    0.01245    0.01358   -0.00973
 31 Pd    0.00615   -0.00531    0.01867
 32 Au   -0.00272    0.00497    0.01372
 33 Au    0.01421    0.00940   -0.04997
 34 Pd   -0.01738   -0.00194    0.03332
 35 Au   -0.01345   -0.00822    0.01255
 36 Pd   -0.01562   -0.01084   -0.03899
 37 Pd    0.02345   -0.01613    0.01041
 38 Au   -0.00504   -0.00398    0.04789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.397355   -0.009888   10.169793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126099    2.174359   10.146305    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587808    4.050565   10.830952    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798616    1.837879   10.848719    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242459    3.652847   11.548245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475653    1.450753   11.542750    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925731    3.312532   12.500765    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149675    1.096711   12.517999    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.669461    2.935486   13.293195    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886396    0.720695   13.318897    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365234    2.576770   14.092246    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588450    0.362283   14.096248    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096481    2.170298   14.988627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251049   -0.012838   14.960124    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806422    1.826827   15.817282    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572203    4.038751   15.834780    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503194    1.462534   16.608128    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311916    3.658604   16.632135    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247108    1.118163   17.592584    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036846    3.305960   17.587433    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958159    0.727952   18.301864    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714297    2.888850   18.276926    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545803    0.372788   19.077787    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334286    2.584701   19.086921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886811    4.384220   10.112313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704987    6.584480   10.083108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369483    6.242162   10.825145    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001348    5.827071   11.605072    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727909    5.524835   12.512635    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477063    5.157586   13.277487    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170187    4.790147   14.081483    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663901    6.582825   14.995579    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864844    4.417823   15.022385    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.394369    6.234213   15.770493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112951    5.867007   16.642068    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806695    5.499227   17.708356    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502316    5.111547   18.303644    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125206    4.760450   19.054921    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.815372    6.972704   19.173580    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 07:02:05  -111.321385  -3.23
iter:   2 07:02:45  -112.726726  -3.06  -2.77
iter:   3 07:03:26  -111.283852  -3.44  -2.16
iter:   4 07:04:04  -111.268648  -4.36  -3.14
iter:   5 07:04:44  -111.266888c -4.95  -3.49
iter:   6 07:05:24  -111.266747c -5.27  -3.55
iter:   7 07:06:05  -111.266045c -5.35  -3.71
iter:   8 07:06:47  -111.265957c -5.99  -3.87
iter:   9 07:07:26  -111.266432c -6.04  -4.04c
iter:  10 07:08:05  -111.265866c -6.44  -4.13c
iter:  11 07:08:45  -111.266107c -6.68  -4.23c
iter:  12 07:09:26  -111.266053c -6.91  -4.37c
iter:  13 07:10:06  -111.265957c -6.93  -4.53c
iter:  14 07:10:44  -111.266009c -7.44c -4.75c

Converged after 14 iterations.

Dipole moment: (1.563507, 1.196758, -0.203861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.441958
Potential:      +32.682209
External:        +0.000000
XC:             +54.130018
Entropy (-ST):   -2.030332
Local:           -2.621112
--------------------------
Free energy:   -112.281175
Extrapolated:  -111.266009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44011    1.54917
  0   288     -0.40869    1.43016
  0   289     -0.34534    1.14237
  0   290     -0.32551    1.04418

  1   287     -0.39406    1.36874
  1   288     -0.36881    1.25496
  1   289     -0.36187    1.22223
  1   290     -0.33407    1.08677


Fermi level: -0.31667

No gap

Forces in eV/Ang:
  0 Pd   -0.00858    0.00283    0.00121
  1 Pd    0.00186    0.00365    0.00856
  2 Pd    0.00914    0.00162    0.01365
  3 Pd    0.00648   -0.00666    0.02654
  4 Pd    0.01577    0.02385    0.01392
  5 Pd    0.00856   -0.00553    0.00920
  6 Pd   -0.01151   -0.00343   -0.00836
  7 Pd   -0.00482   -0.00439   -0.01914
  8 Au    0.01337    0.00018    0.00626
  9 Pd   -0.00338    0.00304    0.00861
 10 Au    0.00568    0.00375   -0.00310
 11 Pd    0.01478    0.00458   -0.02717
 12 Au    0.00456   -0.01151   -0.02219
 13 Pd   -0.00538   -0.00326    0.00684
 14 Pd   -0.00474    0.01261   -0.01549
 15 Pd    0.00138    0.00244   -0.02785
 16 Pd   -0.00540    0.00809   -0.01565
 17 Au   -0.00931    0.01670    0.00198
 18 Au   -0.01400   -0.01555    0.01514
 19 Pd   -0.00074   -0.01889   -0.00165
 20 Pd    0.00808   -0.00424   -0.01871
 21 Pd   -0.00263   -0.01049   -0.00236
 22 Pd    0.00310   -0.00706   -0.01870
 23 Pd   -0.01413    0.00129   -0.00023
 24 Pd   -0.00992    0.00234    0.01555
 25 Pd   -0.01053   -0.00219    0.02983
 26 Pd    0.00663   -0.00389    0.00971
 27 Pd    0.01808    0.00640   -0.00204
 28 Pd   -0.00266    0.00945    0.00898
 29 Pd    0.00217    0.00020   -0.01656
 30 Pd    0.01574    0.00300   -0.01133
 31 Pd   -0.00349   -0.00318   -0.00335
 32 Au   -0.02091    0.00173   -0.00243
 33 Au   -0.00211    0.00079   -0.02437
 34 Pd   -0.00384    0.00315    0.01877
 35 Au   -0.01170   -0.00582    0.00620
 36 Pd    0.00197    0.00368   -0.02346
 37 Pd    0.01040   -0.00301    0.00591
 38 Au   -0.00088   -0.00860    0.03137

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.349    18.348   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.731    83.731   1.4% ||
Hamiltonian:                                15.076     0.077   0.0% |
 Atomic:                                     3.850     2.985   0.1% |
  XC Correction:                             0.865     0.865   0.0% |
 Calculate atomic Hamiltonians:              6.209     6.209   0.1% |
 Communicate:                                0.082     0.082   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 4.793     4.793   0.1% |
LCAO initialization:                        75.212     0.519   0.0% |
 LCAO eigensolver:                           6.080     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.356     0.356   0.0% |
  Potential matrix:                          5.614     5.614   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              67.176    67.176   1.1% |
 Set positions (LCAO WFS):                   1.437     0.236   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.771     0.771   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.539     0.539   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                5653.900    19.189   0.3% |
 Davidson:                                4873.740   866.918  14.7% |-----|
  Apply H:                                 557.211   545.124   9.3% |---|
   HMM T:                                   12.087    12.087   0.2% |
  Subspace diag:                           893.468     0.045   0.0% |
   calc_h_matrix:                          681.892   134.807   2.3% ||
    Apply H:                               547.085   532.960   9.1% |---|
     HMM T:                                 14.126    14.126   0.2% |
   diagonalize:                             17.705    17.705   0.3% |
   rotate_psi:                             193.826   193.826   3.3% ||
  calc. matrices:                         1897.686   811.093  13.8% |-----|
   Apply H:                               1086.593  1062.909  18.1% |------|
    HMM T:                                  23.684    23.684   0.4% |
  diagonalize:                             344.930   344.930   5.9% |-|
  rotate_psi:                              313.527   313.527   5.3% |-|
 Density:                                  458.753     0.009   0.0% |
  Atomic density matrices:                   1.175     1.175   0.0% |
  Mix:                                     176.145   176.145   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          281.321   281.314   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              284.274     1.698   0.0% |
  Atomic:                                   50.729    32.470   0.6% |
   XC Correction:                           18.259    18.259   0.3% |
  Calculate atomic Hamiltonians:           130.479   130.479   2.2% ||
  Communicate:                               0.624     0.624   0.0% |
  Poisson:                                   1.086     1.086   0.0% |
  XC 3D grid:                               99.657    99.657   1.7% ||
 Orthonormalize:                            17.944     0.003   0.0% |
  calc_s_matrix:                             3.148     3.148   0.1% |
  inverse-cholesky:                          0.234     0.234   0.0% |
  projections:                               9.782     9.782   0.2% |
  rotate_psi_s:                              4.777     4.777   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.751    32.751   0.6% |
-------------------------------------------------------------------
Total:                                              5879.601 100.0%

Memory usage: 928.30 MiB
Date: Mon Mar 27 07:10:58 2023
