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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 07:07:36 2023
Arch:   x86_64
Pid:    6426
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: -8007837.612181

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: 174.25 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Au             Au       
                APd    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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  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 07:09:22  -145.515987
iter:   2 07:09:59  -137.625140  -1.31  -1.21
iter:   3 07:10:35  -147.335301  -1.48  -1.26
iter:   4 07:11:11  -135.451317  -1.35  -1.22
iter:   5 07:11:46  -125.999255  -0.62  -1.30
iter:   6 07:12:21  -119.508793  -1.49  -1.66
iter:   7 07:12:57  -114.976508  -1.93  -1.80
iter:   8 07:13:32  -113.794966  -2.17  -1.84
iter:   9 07:14:08  -114.335838  -2.35  -1.93
iter:  10 07:14:43  -112.826593  -2.31  -1.95
iter:  11 07:15:19  -112.623719  -2.94  -2.13
iter:  12 07:15:55  -112.506758  -2.84  -2.17
iter:  13 07:16:31  -112.430404c -3.41  -2.24
iter:  14 07:17:06  -112.336650c -3.02  -2.30
iter:  15 07:17:42  -112.256843c -3.18  -2.40
iter:  16 07:18:19  -112.411793c -3.56  -2.62
iter:  17 07:18:54  -112.264677c -3.88  -2.45
iter:  18 07:19:31  -112.235762c -3.97  -2.68
iter:  19 07:20:06  -112.238016c -4.16  -2.86
iter:  20 07:20:42  -112.229822c -4.43  -2.92
iter:  21 07:21:18  -112.229398c -4.72  -3.02
iter:  22 07:21:54  -112.233495c -4.74  -3.12
iter:  23 07:22:30  -112.236076c -4.95  -3.12
iter:  24 07:23:06  -112.228165c -5.05  -3.10
iter:  25 07:23:42  -112.227464c -5.22  -3.44
iter:  26 07:24:18  -112.227133c -5.68  -3.63
iter:  27 07:24:54  -112.226942c -5.99  -3.71
iter:  28 07:25:30  -112.226721c -6.30  -3.88
iter:  29 07:26:06  -112.227837c -6.05  -3.87
iter:  30 07:26:42  -112.226596c -6.37  -3.74
iter:  31 07:27:18  -112.226573c -6.61  -4.12c
iter:  32 07:27:53  -112.226582c -7.18  -4.25c
iter:  33 07:28:29  -112.226601c -6.83  -4.28c
iter:  34 07:29:05  -112.226570c -7.41c -4.47c

Converged after 34 iterations.

Dipole moment: (0.990223, 0.733344, -0.078778) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -183.464566
Potential:      +15.277452
External:        +0.000000
XC:             +60.132152
Entropy (-ST):   -2.275695
Local:           -3.033760
--------------------------
Free energy:   -113.364417
Extrapolated:  -112.226570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.37335    1.45546
  0   293     -0.34428    1.33301
  0   294     -0.31855    1.21421
  0   295     -0.29496    1.09932

  1   292     -0.34425    1.33288
  1   293     -0.32279    1.23433
  1   294     -0.30230    1.13550
  1   295     -0.28949    1.07215


Fermi level: -0.27503

No gap

Forces in eV/Ang:
  0 Pd    0.13132    0.05385    0.53588
  1 Pd    0.15366    0.00496    0.31521
  2 Au   -0.02789   -0.20779   -0.44262
  3 Pd   -0.02220    0.09655    0.09865
  4 Au    0.15600   -0.03016   -0.96038
  5 Pd   -0.15665   -0.33301   -0.30193
  6 Pd    0.17764   -0.03889   -0.08534
  7 Pd   -0.04996   -0.11955   -0.06927
  8 Pd   -0.23323   -0.10374    0.15724
  9 Pd    0.14584    0.16967    0.09126
 10 Au   -0.22441   -0.31841    0.31453
 11 Pd   -0.14003    0.05460    0.00912
 12 Pd    0.08977   -0.17545   -0.12585
 13 Pd   -0.01155    0.00053    0.02794
 14 Pd    0.17146    0.05487   -0.08476
 15 Pd   -0.07625   -0.06859    0.13826
 16 Pd   -0.02193   -0.01946    0.13633
 17 Pd   -0.08087    0.02692    0.30056
 18 Pd   -0.06386    0.01582    0.36731
 19 Au    0.05419    0.02073    0.63375
 20 Pd    0.12435   -0.10961    0.13191
 21 Pd    0.15247   -0.07214   -0.05073
 22 Pd    0.02629   -0.01797   -0.13023
 23 Pd   -0.03109   -0.01098   -0.27978
 24 Pd   -0.18935   -0.07557    0.20726
 25 Au    0.02561    0.09489   -0.43648
 26 Pd    0.16351    0.27244   -0.01197
 27 Pd   -0.01436    0.08421   -0.38137
 28 Pd   -0.26105   -0.06054    0.13637
 29 Pd   -0.11262    0.25711    0.13072
 30 Au    0.26128    0.33493    0.22857
 31 Au   -0.00647   -0.01952   -0.03570
 32 Pd    0.10913   -0.08491   -0.17340
 33 Pd    0.04370    0.09873    0.11779
 34 Pd    0.04771    0.19621    0.21015
 35 Pd    0.07856    0.07162    0.33338
 36 Pd    0.04247   -0.09849   -0.10130
 37 Pd   -0.19473    0.10618   -0.35307
 38 Pd   -0.23813   -0.04690   -0.58462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292781    0.005385   10.122602    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089847    2.198708   10.100535    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584611    4.009277   10.843977    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790347    1.841498   10.898104    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295249    3.660671   11.611427    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469152    1.432174   11.677271    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.989662    3.293429   12.518156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172069    1.087151   12.519762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666661    2.920575   13.361639    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909735    0.749704   13.355041    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359792    2.532739   14.196594    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573397    0.371829   14.166052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083459    2.180667   14.971781    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278493    0.000053   14.987160    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809713    1.837330   15.795114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579775    4.023196   15.817416    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482624    1.463528   16.636449    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271562    3.666379   16.652872    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170679    1.100688   17.478772    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977317    3.299391   17.505416    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907586    0.721776   18.274457    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705231    2.923735   18.256193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590029    0.364571   19.067468    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379123    2.563483   19.052514    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850379    4.388867   10.089740    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666708    6.604125   10.025365    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398584    6.255511   10.887042    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073045    5.870320   11.669327    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740626    5.489476   12.540327    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473554    5.154872   13.358987    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.203193    4.796286   14.187997    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.663499    6.592684   14.980795    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880227    4.387933   14.967026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386603    6.238140   15.815369    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079252    5.881520   16.643831    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774586    5.502692   17.475379    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489063    5.119313   18.251136    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157592    4.773411   19.045184    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948085    6.956315   19.022030    ( 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 07:30:02  -124.994969  -1.40
iter:   2 07:30:39  -196.349708  -0.78  -1.67
iter:   3 07:31:27  -121.861407  -1.43  -1.25
iter:   4 07:32:21  -114.284576  -1.92  -1.83
iter:   5 07:33:17  -113.033286  -2.56  -2.20
iter:   6 07:34:11  -113.113725  -3.07  -2.37
iter:   7 07:35:07  -112.807973  -2.78  -2.30
iter:   8 07:36:02  -112.572455  -3.74  -2.41
iter:   9 07:36:56  -112.539818c -3.75  -2.68
iter:  10 07:37:51  -112.523959c -3.75  -2.78
iter:  11 07:38:44  -112.519697c -4.28  -2.95
iter:  12 07:39:39  -112.520695c -4.70  -3.04
iter:  13 07:40:32  -112.515586c -5.09  -3.01
iter:  14 07:41:28  -112.512893c -4.45  -3.14
iter:  15 07:42:23  -112.512797c -4.88  -3.30
iter:  16 07:43:17  -112.512438c -5.35  -3.43
iter:  17 07:44:13  -112.511523c -5.13  -3.53
iter:  18 07:45:22  -112.511858c -5.41  -3.74
iter:  19 07:46:21  -112.514067c -5.59  -3.81
iter:  20 07:47:15  -112.511526c -5.75  -3.37
iter:  21 07:48:09  -112.511362c -6.27  -4.00c
iter:  22 07:49:04  -112.511264c -6.44  -4.16c
iter:  23 07:49:58  -112.511265c -6.71  -4.28c
iter:  24 07:50:52  -112.511256c -7.09  -4.28c
iter:  25 07:51:48  -112.511234c -7.08  -4.37c
iter:  26 07:52:43  -112.511476c -7.07  -4.34c
iter:  27 07:53:37  -112.511347c -7.20  -4.28c
iter:  28 07:54:32  -112.511363c -7.53c -4.82c

Converged after 28 iterations.

Dipole moment: (2.047797, 1.286823, -0.135538) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.132904
Potential:      +21.160699
External:        +0.000000
XC:             +60.611625
Entropy (-ST):   -2.274285
Local:           -3.013641
--------------------------
Free energy:   -113.648506
Extrapolated:  -112.511363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38188    1.45501
  0   293     -0.35119    1.32529
  0   294     -0.32557    1.20644
  0   295     -0.30068    1.08482

  1   292     -0.35081    1.32361
  1   293     -0.33409    1.24687
  1   294     -0.30868    1.12438
  1   295     -0.30106    1.08670


Fermi level: -0.28368

No gap

Forces in eV/Ang:
  0 Pd    0.08852    0.03903    0.21917
  1 Pd    0.16646   -0.03532    0.07819
  2 Au    0.02594    0.02121   -0.13020
  3 Pd    0.01846    0.02164    0.02454
  4 Au   -0.10071    0.03786   -0.22146
  5 Pd   -0.06319    0.03964   -0.11266
  6 Pd   -0.13032    0.02406    0.06113
  7 Pd   -0.02535    0.05847    0.09361
  8 Pd    0.09160    0.06543   -0.06001
  9 Pd   -0.04928   -0.04606   -0.06800
 10 Au    0.07726    0.18537   -0.17715
 11 Pd   -0.03000   -0.05046   -0.01040
 12 Pd   -0.01594    0.04991    0.06029
 13 Pd    0.03676    0.02447    0.06535
 14 Pd   -0.04631    0.03236    0.13059
 15 Pd   -0.03062    0.04625    0.04794
 16 Pd    0.00349   -0.06403    0.05425
 17 Pd    0.09114   -0.01746   -0.07458
 18 Pd    0.15831    0.07205    0.07244
 19 Au    0.08619   -0.02854    0.25139
 20 Pd    0.06224   -0.04747    0.04523
 21 Pd    0.03539   -0.04636    0.00838
 22 Pd   -0.07928    0.03260   -0.01728
 23 Pd   -0.03976    0.01849   -0.06400
 24 Pd   -0.05398   -0.00515    0.09106
 25 Au    0.14868   -0.11174   -0.10887
 26 Pd   -0.06750    0.04821   -0.00355
 27 Pd   -0.13127   -0.06324   -0.05859
 28 Pd    0.01891    0.01377   -0.10752
 29 Pd    0.08288   -0.14859   -0.10441
 30 Au   -0.08803   -0.13932   -0.09702
 31 Au   -0.04555    0.03420    0.15360
 32 Pd   -0.00569   -0.06718    0.17226
 33 Pd   -0.00871    0.01294    0.03531
 34 Pd    0.11409   -0.04475   -0.03841
 35 Pd    0.07381   -0.00839    0.14888
 36 Pd   -0.04901   -0.01848   -0.01425
 37 Pd   -0.16106    0.08320   -0.10508
 38 Pd   -0.15866   -0.01631   -0.22572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305585    0.010945   10.158793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111941    2.194819   10.116085    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586951    4.007253   10.819833    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791963    1.846000   10.902978    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287181    3.664310   11.565943    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458672    1.429569   11.658105    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978706    3.295323   12.523252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168139    1.091219   12.528874    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672055    2.925767   13.358199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907266    0.748107   13.349294    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363753    2.546924   14.183255    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567025    0.367284   14.165070    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083567    2.182577   14.975920    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282405    0.002831   14.995144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808125    1.842157   15.808078    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574690    4.026966   15.825780    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482551    1.455873   16.645486    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280147    3.664977   16.650835    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187222    1.109172   17.494782    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988216    3.296605   17.547333    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917272    0.714076   18.282380    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712479    2.916957   18.256061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581623    0.367875   19.062743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373965    2.565340   19.039322    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840244    4.386676   10.104448    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684066    6.593509   10.003764    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394431    6.266761   10.886386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057895    5.864960   11.654584    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737208    5.489745   12.531071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480529    5.143541   13.349962    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.198799    4.787660   14.181891    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.658210    6.596135   14.997405    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881907    4.378529   14.982815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386548    6.241705   15.821869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093169    5.880636   16.643961    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784606    5.503267   17.499311    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484424    5.115127   18.247368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135234    4.785079   19.025787    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925075    6.953473   18.984061    ( 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 07:55:51  -115.009406  -2.02
iter:   2 07:56:38  -135.810622  -1.54  -2.01
iter:   3 07:57:27  -114.629548  -2.05  -1.58
iter:   4 07:58:20  -112.792031  -2.59  -2.15
iter:   5 07:59:12  -112.638915  -3.32  -2.61
iter:   6 08:00:05  -112.665541c -3.93  -2.82
iter:   7 08:00:56  -112.608316c -4.24  -2.77
iter:   8 08:01:52  -112.606622c -4.55  -3.06
iter:   9 08:02:43  -112.601276c -4.45  -3.11
iter:  10 08:03:36  -112.600861c -5.02  -3.39
iter:  11 08:04:29  -112.600275c -5.51  -3.45
iter:  12 08:05:22  -112.599853c -5.37  -3.52
iter:  13 08:06:15  -112.600543c -5.26  -3.58
iter:  14 08:07:07  -112.599961c -5.92  -3.74
iter:  15 08:08:00  -112.599813c -6.04  -3.71
iter:  16 08:08:51  -112.599711c -5.99  -3.96
iter:  17 08:09:39  -112.599584c -6.25  -4.07c
iter:  18 08:10:31  -112.599628c -6.52  -4.14c
iter:  19 08:11:24  -112.599468c -6.79  -4.13c
iter:  20 08:12:15  -112.599503c -7.26  -4.37c
iter:  21 08:13:06  -112.599428c -6.90  -4.39c
iter:  22 08:13:56  -112.599465c -7.36  -4.47c
iter:  23 08:14:44  -112.599483c -7.54c -4.71c

Converged after 23 iterations.

Dipole moment: (1.513838, 1.204109, -0.122447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.762663
Potential:      +21.588352
External:        +0.000000
XC:             +60.709860
Entropy (-ST):   -2.265667
Local:           -3.002198
--------------------------
Free energy:   -113.732317
Extrapolated:  -112.599483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39069    1.45820
  0   293     -0.36100    1.33336
  0   294     -0.33291    1.20328
  0   295     -0.30746    1.07873

  1   292     -0.35392    1.30151
  1   293     -0.34291    1.25069
  1   294     -0.31771    1.12940
  1   295     -0.30437    1.06333


Fermi level: -0.29168

No gap

Forces in eV/Ang:
  0 Pd    0.09172    0.03503    0.07592
  1 Pd    0.10929   -0.06361    0.01961
  2 Au   -0.01281    0.03031   -0.08707
  3 Pd    0.01861    0.02076    0.01702
  4 Au   -0.06996   -0.01389   -0.13247
  5 Pd   -0.01450    0.08745   -0.02178
  6 Pd   -0.08223    0.03480    0.11385
  7 Pd    0.00261    0.03637    0.08626
  8 Pd    0.03935    0.04702   -0.02887
  9 Pd   -0.06612   -0.04621    0.01780
 10 Au   -0.00159    0.03424   -0.09212
 11 Pd    0.03788    0.02741    0.02088
 12 Pd    0.01180    0.03314    0.10263
 13 Pd   -0.03037    0.00112    0.01499
 14 Pd   -0.04797   -0.01212    0.03906
 15 Pd    0.03836    0.00283   -0.02663
 16 Pd    0.06498   -0.01418   -0.10712
 17 Pd    0.06819   -0.03537   -0.13024
 18 Pd    0.12963    0.07845   -0.00861
 19 Au    0.04185    0.01387    0.15126
 20 Pd    0.02527   -0.01414    0.06539
 21 Pd    0.00828   -0.01858    0.04990
 22 Pd   -0.08045    0.02104    0.01653
 23 Pd   -0.01780    0.03108   -0.00979
 24 Pd    0.00553    0.01139    0.03243
 25 Au    0.08114   -0.07760   -0.03818
 26 Pd   -0.06686    0.00370   -0.02725
 27 Pd   -0.10781   -0.03509    0.08300
 28 Pd    0.03731    0.02930   -0.01387
 29 Pd   -0.01557   -0.04796   -0.06274
 30 Au   -0.02205   -0.02808   -0.07735
 31 Au    0.01324   -0.03065    0.00170
 32 Pd   -0.02493   -0.01099    0.10679
 33 Pd    0.01341   -0.04938   -0.05489
 34 Pd    0.05514   -0.11124   -0.17450
 35 Pd    0.03308   -0.02865    0.09574
 36 Pd   -0.04411   -0.01158    0.00842
 37 Pd   -0.11730    0.05368   -0.02304
 38 Pd   -0.10095    0.01518   -0.02175

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330688    0.020948   10.200343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145419    2.181678   10.133095    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585466    4.007983   10.784275    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795709    1.853663   10.910216    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273275    3.663286   11.502353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447930    1.437902   11.639027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961485    3.301776   12.544491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165671    1.097730   12.547664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677864    2.935010   13.353976    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896823    0.742023   13.350928    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361765    2.555041   14.165358    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567932    0.370620   14.168371    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087218    2.186433   14.993996    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278945    0.004505   15.002473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801768    1.843511   15.820354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577445    4.028294   15.827869    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493550    1.449005   16.633765    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295290    3.658481   16.631984    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217648    1.127701   17.507962    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.002247    3.297919   17.606799    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928938    0.705664   18.300287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720350    2.908888   18.263893    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563497    0.373012   19.060940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367585    2.571594   19.025885    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.832647    4.386236   10.121433    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707927    6.575877    9.978239    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383266    6.277977   10.881052    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030711    5.857392   11.654897    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737528    5.494006   12.526052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479575    5.133485   13.336389    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197032    4.783845   14.168954    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657628    6.592247   15.005882    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880267    4.370186   15.006977    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389615    6.236593   15.817664    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111020    5.863961   16.616952    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797044    5.499754   17.534427    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474945    5.109210   18.245138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099514    4.802474   19.005500    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891145    6.953840   18.950256    ( 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 08:15:59  -113.488955  -1.86
iter:   2 08:16:52  -120.964754  -2.05  -2.25
iter:   3 08:17:36  -113.143325  -2.41  -1.81
iter:   4 08:18:13  -112.694727  -3.08  -2.40
iter:   5 08:18:50  -112.699637  -3.72  -2.87
iter:   6 08:19:27  -112.677816c -4.08  -2.83
iter:   7 08:20:04  -112.685946c -4.23  -3.02
iter:   8 08:20:41  -112.671501c -4.38  -2.98
iter:   9 08:21:18  -112.671915c -4.85  -3.26
iter:  10 08:21:55  -112.672088c -4.93  -3.30
iter:  11 08:22:32  -112.668262c -5.02  -3.29
iter:  12 08:23:09  -112.668036c -5.17  -3.56
iter:  13 08:23:45  -112.668744c -5.51  -3.60
iter:  14 08:24:22  -112.667996c -5.81  -3.69
iter:  15 08:24:59  -112.667681c -5.88  -3.62
iter:  16 08:25:36  -112.667660c -5.95  -3.93
iter:  17 08:26:13  -112.667502c -6.18  -3.82
iter:  18 08:26:50  -112.667472c -6.71  -4.22c
iter:  19 08:27:27  -112.667594c -6.59  -4.27c
iter:  20 08:28:04  -112.667464c -6.98  -4.31c
iter:  21 08:28:41  -112.667584c -6.97  -4.28c
iter:  22 08:29:18  -112.667564c -7.37  -4.52c
iter:  23 08:29:55  -112.667622c -7.57c -4.53c

Converged after 23 iterations.

Dipole moment: (0.034105, 0.692229, -0.060964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.837900
Potential:      +22.363583
External:        +0.000000
XC:             +60.914166
Entropy (-ST):   -2.245108
Local:           -2.984917
--------------------------
Free energy:   -113.790176
Extrapolated:  -112.667622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40591    1.46313
  0   293     -0.37793    1.34646
  0   294     -0.34723    1.20496
  0   295     -0.31958    1.06956

  1   292     -0.36420    1.28468
  1   293     -0.35568    1.24505
  1   294     -0.33297    1.13576
  1   295     -0.31040    1.02377


Fermi level: -0.30565

No gap

Forces in eV/Ang:
  0 Pd    0.04491    0.01102   -0.02913
  1 Pd    0.02642   -0.04967    0.00527
  2 Au   -0.03011    0.00973   -0.02608
  3 Pd   -0.00291    0.00478    0.04252
  4 Au    0.00171   -0.05545   -0.01847
  5 Pd    0.03574    0.05226    0.05191
  6 Pd    0.00464    0.00592    0.05563
  7 Pd    0.02493    0.01703    0.04534
  8 Pd   -0.06162    0.01096    0.00177
  9 Pd   -0.01655    0.01662    0.02902
 10 Au    0.02406   -0.00556   -0.06375
 11 Pd   -0.02177    0.04373   -0.02956
 12 Pd    0.00172   -0.00641    0.07970
 13 Pd    0.03439    0.00479   -0.03429
 14 Pd   -0.00634   -0.03455    0.01515
 15 Pd    0.04225   -0.04133   -0.03858
 16 Pd    0.04633    0.01322   -0.03488
 17 Pd    0.00987   -0.01713   -0.06841
 18 Pd    0.02280   -0.02785   -0.02480
 19 Au    0.00650    0.06079    0.06518
 20 Pd   -0.02779    0.00064    0.02053
 21 Pd    0.00202   -0.00936    0.03107
 22 Pd   -0.00266   -0.00105   -0.04766
 23 Pd    0.00651    0.00900   -0.01227
 24 Pd    0.01505    0.02752    0.01514
 25 Au    0.00129    0.00446    0.02657
 26 Pd   -0.00788   -0.01608   -0.00781
 27 Pd   -0.02087    0.02855    0.09486
 28 Pd   -0.01108    0.00831    0.03202
 29 Pd   -0.00663    0.02520   -0.05571
 30 Au   -0.06379   -0.01269   -0.08491
 31 Au    0.00913   -0.05973    0.00314
 32 Pd    0.02748    0.01757    0.02719
 33 Pd    0.01520   -0.04312   -0.04695
 34 Pd   -0.00631   -0.03251   -0.04778
 35 Pd   -0.02613    0.00430   -0.00218
 36 Pd   -0.01788   -0.00648   -0.00774
 37 Pd   -0.03016    0.02285    0.00295
 38 Pd   -0.04441    0.02558    0.05998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342337    0.024807   10.209528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.157508    2.172869   10.139259    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581794    4.008662   10.771120    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796140    1.856291   10.917526    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270359    3.656726   11.481705    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448865    1.444767   11.639126    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958018    3.303744   12.555360    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167714    1.101278   12.557494    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671538    2.938427   13.353280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892999    0.743175   13.354085    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364661    2.557211   14.153157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564189    0.375991   14.165085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088170    2.186237   15.007149    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283238    0.005778   15.000598    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800028    1.840240   15.825957    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582244    4.023815   15.824878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500989    1.448396   16.629160    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300041    3.655168   16.620715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227621    1.128442   17.509942    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006973    3.305299   17.631534    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928966    0.703093   18.307050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723169    2.905328   18.268882    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559110    0.374151   19.053815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366572    2.573953   19.019822    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831501    4.389136   10.128517    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714463    6.572237    9.973591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380184    6.279867   10.879126    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021566    5.859092   11.663908    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735261    5.495648   12.528089    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479454    5.133774   13.326205    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188605    4.780937   14.155838    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657873    6.584696   15.010019    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883854    4.369518   15.016217    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392049    6.231126   15.812331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115192    5.857494   16.607137    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797373    5.499941   17.543789    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470614    5.106690   18.243097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086501    4.809960   18.999206    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.876474    6.956575   18.945777    ( 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 08:30:50  -112.752377  -2.67
iter:   2 08:31:27  -114.223308  -2.99  -2.75
iter:   3 08:32:05  -112.688518  -3.35  -2.12
iter:   4 08:32:41  -112.689483  -4.15  -3.23
iter:   5 08:33:19  -112.685935c -4.72  -3.22
iter:   6 08:33:54  -112.684795c -4.98  -3.34
iter:   7 08:34:31  -112.684160c -4.93  -3.46
iter:   8 08:35:06  -112.683979c -5.42  -3.62
iter:   9 08:35:43  -112.683448c -5.54  -3.76
iter:  10 08:36:19  -112.683401c -5.68  -3.91
iter:  11 08:36:57  -112.683189c -6.14  -4.03c
iter:  12 08:37:35  -112.683160c -6.35  -4.15c
iter:  13 08:38:13  -112.683196c -6.61  -4.26c
iter:  14 08:38:49  -112.683032c -6.58  -4.25c
iter:  15 08:39:26  -112.683092c -7.11  -4.43c
iter:  16 08:40:02  -112.683113c -7.38  -4.55c
iter:  17 08:40:39  -112.683171c -7.40c -4.60c

Converged after 17 iterations.

Dipole moment: (-0.488429, 0.360353, -0.021733) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.946012
Potential:      +22.436861
External:        +0.000000
XC:             +60.920412
Entropy (-ST):   -2.237837
Local:           -2.975513
--------------------------
Free energy:   -113.802089
Extrapolated:  -112.683171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41057    1.46329
  0   293     -0.38401    1.35285
  0   294     -0.35146    1.20307
  0   295     -0.32353    1.06618

  1   292     -0.36821    1.28186
  1   293     -0.35937    1.24069
  1   294     -0.33792    1.13739
  1   295     -0.31219    1.00960


Fermi level: -0.31027

No gap

Forces in eV/Ang:
  0 Pd   -0.00158    0.00039   -0.02230
  1 Pd   -0.00080   -0.01253   -0.00650
  2 Au   -0.01255   -0.00634    0.00902
  3 Pd    0.00954   -0.00072    0.02950
  4 Au    0.02341   -0.02353   -0.00357
  5 Pd    0.02397    0.00726    0.03306
  6 Pd    0.00770    0.00197    0.00946
  7 Pd    0.04008   -0.00676   -0.00843
  8 Pd   -0.02618    0.01648    0.01414
  9 Pd   -0.01515    0.00912    0.03105
 10 Au   -0.01544   -0.01783   -0.02130
 11 Pd   -0.00876    0.03956   -0.00638
 12 Pd    0.02728    0.00646    0.04716
 13 Pd   -0.00762   -0.01593   -0.01401
 14 Pd   -0.00113   -0.02039    0.02389
 15 Pd    0.02556   -0.04824   -0.02788
 16 Pd    0.02176    0.00381   -0.03732
 17 Pd    0.00534   -0.00266   -0.00952
 18 Pd   -0.02125   -0.02928   -0.00381
 19 Au   -0.01712    0.02957    0.02129
 20 Pd   -0.03072    0.01156   -0.00603
 21 Pd   -0.00947    0.00524    0.00185
 22 Pd    0.00778   -0.00724   -0.05015
 23 Pd    0.02618    0.00252   -0.00820
 24 Pd   -0.00537    0.02142    0.01339
 25 Au   -0.01265    0.01325    0.04448
 26 Pd    0.02342   -0.01747   -0.00657
 27 Pd    0.02461    0.03812    0.02611
 28 Pd   -0.00249   -0.00165    0.01708
 29 Pd   -0.03047    0.02037   -0.04667
 30 Au   -0.00185    0.01930   -0.02641
 31 Au    0.03415   -0.03732   -0.00481
 32 Pd   -0.01973   -0.00322    0.00764
 33 Pd    0.00717   -0.01432   -0.03279
 34 Pd   -0.02261   -0.00591   -0.01904
 35 Pd   -0.03170    0.00565   -0.01574
 36 Pd   -0.01095   -0.00302   -0.02372
 37 Pd    0.00077    0.00301    0.00959
 38 Pd   -0.00704    0.01955    0.05310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345231    0.025914   10.209484    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160997    2.168929   10.140112    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579402    4.008214   10.768850    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797566    1.856837   10.923343    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272209    3.652195   11.475951    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452118    1.447751   11.643237    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957499    3.304560   12.559460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173434    1.101650   12.559260    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667017    2.941810   13.354561    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889824    0.744436   13.358437    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364107    2.556744   14.146096    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561825    0.382159   14.163199    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091783    2.187374   15.016921    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283751    0.004159   14.998552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799171    1.836872   15.831316    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586619    4.016593   15.820669    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505598    1.448428   16.623677    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302349    3.653956   16.616269    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227929    1.124847   17.510071    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006258    3.310914   17.641151    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925058    0.703820   18.307906    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722694    2.904944   18.270337    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558816    0.373623   19.045249    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369626    2.574900   19.017062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.830327    4.392731   10.132373    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.715056    6.572581    9.978177    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382172    6.278063   10.877857    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022070    5.864261   11.669420    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734544    5.495883   12.530151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476093    5.135582   13.316836    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185403    4.781638   14.148371    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.662115    6.578121   15.011457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882172    4.368641   15.020444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393487    6.227976   15.806921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113723    5.855012   16.602335    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793500    5.500740   17.544348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467867    5.105659   18.239400    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082872    4.812515   18.998616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.871358    6.959767   18.950909    ( 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 08:41:33  -112.780335  -3.08
iter:   2 08:42:10  -114.461652  -2.96  -2.71
iter:   3 08:42:46  -112.714209  -3.24  -2.09
iter:   4 08:43:22  -112.694465  -4.37  -2.98
iter:   5 08:43:58  -112.691221c -5.11  -3.33
iter:   6 08:44:49  -112.690635c -5.41  -3.48
iter:   7 08:45:41  -112.690383c -5.41  -3.63
iter:   8 08:46:33  -112.690494c -5.62  -3.80
iter:   9 08:47:26  -112.690279c -6.19  -3.94
iter:  10 08:48:18  -112.690181c -6.07  -4.07c
iter:  11 08:49:11  -112.689978c -6.49  -4.18c
iter:  12 08:50:03  -112.689974c -6.93  -4.43c
iter:  13 08:50:55  -112.689940c -6.94  -4.48c
iter:  14 08:51:48  -112.689937c -7.28  -4.76c
iter:  15 08:52:41  -112.689958c -7.65c -4.83c

Converged after 15 iterations.

Dipole moment: (-0.943739, 0.239682, -0.008139) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.549964
Potential:      +22.096496
External:        +0.000000
XC:             +60.863174
Entropy (-ST):   -2.235803
Local:           -2.981763
--------------------------
Free energy:   -113.807860
Extrapolated:  -112.689958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41043    1.46281
  0   293     -0.38486    1.35665
  0   294     -0.35120    1.20192
  0   295     -0.32322    1.06475

  1   292     -0.36735    1.27797
  1   293     -0.35963    1.24201
  1   294     -0.33738    1.13484
  1   295     -0.31122    1.00486


Fermi level: -0.31025

No gap

Forces in eV/Ang:
  0 Pd   -0.00989   -0.00131   -0.00532
  1 Pd    0.00939    0.00284   -0.00646
  2 Au    0.00656   -0.01064    0.01040
  3 Pd    0.00483   -0.00262    0.02441
  4 Au    0.02149    0.00889   -0.00385
  5 Pd    0.00598   -0.00699    0.00782
  6 Pd    0.00312    0.00172   -0.00415
  7 Pd    0.02439   -0.00349   -0.00261
  8 Pd   -0.01571    0.00911    0.01989
  9 Pd    0.00415    0.01019    0.02474
 10 Au    0.01390   -0.00427    0.00014
 11 Pd   -0.01531    0.01258   -0.00346
 12 Pd    0.00467   -0.00623    0.02060
 13 Pd    0.00924    0.00019   -0.00089
 14 Pd    0.00250   -0.00151    0.02161
 15 Pd    0.00179   -0.02392   -0.01265
 16 Pd    0.00660    0.00198   -0.01771
 17 Pd    0.00321    0.00125   -0.00147
 18 Pd   -0.01950   -0.02021    0.00076
 19 Au   -0.02062   -0.00430    0.00962
 20 Pd   -0.01292    0.00309   -0.00533
 21 Pd    0.00188    0.00434   -0.00720
 22 Pd    0.00248   -0.00457   -0.04543
 23 Pd    0.01071    0.00146   -0.01576
 24 Pd   -0.01183    0.00577    0.01565
 25 Au   -0.00249    0.00771    0.03659
 26 Pd    0.02241   -0.00447   -0.00331
 27 Pd    0.02078    0.02317   -0.00616
 28 Pd   -0.00701   -0.00562    0.01863
 29 Pd   -0.00644    0.00575   -0.02528
 30 Au   -0.00306    0.00996   -0.00123
 31 Au    0.00409   -0.02027   -0.00175
 32 Pd   -0.01262   -0.00780    0.00869
 33 Pd    0.00118   -0.00773   -0.02252
 34 Pd   -0.01593    0.01184    0.01116
 35 Pd   -0.01376    0.00063   -0.01355
 36 Pd   -0.00636   -0.00206   -0.03277
 37 Pd   -0.00652    0.00944    0.00279
 38 Pd   -0.00906    0.00863    0.01260

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.276    19.276   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.480    86.480   1.4% ||
Hamiltonian:                                12.506     0.086   0.0% |
 Atomic:                                     1.758     0.806   0.0% |
  XC Correction:                             0.951     0.951   0.0% |
 Calculate atomic Hamiltonians:              6.508     6.508   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 4.091     4.091   0.1% |
LCAO initialization:                        61.204     0.542   0.0% |
 LCAO eigensolver:                           4.771     0.001   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.515     0.515   0.0% |
  Orbital Layouts:                           0.407     0.407   0.0% |
  Potential matrix:                          3.747     3.747   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              54.724    54.724   0.9% |
 Set positions (LCAO WFS):                   1.168     0.224   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.545     0.545   0.0% |
  ST tci:                                    0.294     0.294   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.508     0.508   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                6108.658   265.839   4.2% |-|
 Davidson:                                5059.393  1012.964  16.0% |-----|
  Apply H:                                 535.051   523.449   8.3% |--|
   HMM T:                                   11.602    11.602   0.2% |
  Subspace diag:                           873.580     0.042   0.0% |
   calc_h_matrix:                          648.010   129.592   2.0% ||
    Apply H:                               518.418   506.879   8.0% |--|
     HMM T:                                 11.539    11.539   0.2% |
   diagonalize:                             19.343    19.343   0.3% |
   rotate_psi:                             206.184   206.184   3.3% ||
  calc. matrices:                         1859.935   818.299  12.9% |----|
   Apply H:                               1041.635  1019.072  16.1% |-----|
    HMM T:                                  22.563    22.563   0.4% |
  diagonalize:                             405.311   405.311   6.4% |--|
  rotate_psi:                              372.553   372.553   5.9% |-|
 Density:                                  480.165     0.009   0.0% |
  Atomic density matrices:                   1.528     1.528   0.0% |
  Mix:                                     189.225   189.225   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          289.301   289.292   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              286.328     2.113   0.0% |
  Atomic:                                   44.349    24.363   0.4% |
   XC Correction:                           19.986    19.986   0.3% |
  Calculate atomic Hamiltonians:           149.841   149.841   2.4% ||
  Communicate:                               0.528     0.528   0.0% |
  Poisson:                                   1.080     1.080   0.0% |
  XC 3D grid:                               88.417    88.417   1.4% ||
 Orthonormalize:                            16.934     0.003   0.0% |
  calc_s_matrix:                             2.453     2.453   0.0% |
  inverse-cholesky:                          0.443     0.443   0.0% |
  projections:                              10.038    10.038   0.2% |
  rotate_psi_s:                              3.996     3.996   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.001    34.001   0.5% |
-------------------------------------------------------------------
Total:                                              6322.671 100.0%

Memory usage: 924.60 MiB
Date: Mon Mar 27 08:52:59 2023
