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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 05:45:04 2023
Arch:   x86_64
Pid:    92363
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.74 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Au             Au          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           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 Pd     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 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     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 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au     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 Au     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 Au    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 Pd     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 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Pd     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 05:46:26  -144.491599
iter:   2 05:46:55  -134.962317  -1.32  -1.21
iter:   3 05:47:26  -133.007521  -1.52  -1.27
iter:   4 05:47:56  -171.322011  -0.77  -1.29
iter:   5 05:48:26  -128.669908  -0.77  -1.24
iter:   6 05:48:56  -116.544739  -1.70  -1.71
iter:   7 05:49:26  -113.431108  -1.95  -1.81
iter:   8 05:49:56  -113.357279  -2.35  -1.85
iter:   9 05:50:25  -112.996890  -2.17  -1.93
iter:  10 05:50:55  -112.131508  -2.66  -2.00
iter:  11 05:51:25  -111.975549  -2.79  -2.11
iter:  12 05:51:54  -111.803069  -3.13  -2.21
iter:  13 05:52:24  -111.656786  -2.88  -2.28
iter:  14 05:52:54  -111.607419c -3.13  -2.40
iter:  15 05:53:24  -111.601301c -3.58  -2.52
iter:  16 05:53:53  -111.741447c -3.86  -2.61
iter:  17 05:54:24  -111.582687c -3.74  -2.44
iter:  18 05:54:54  -111.570306c -3.95  -2.69
iter:  19 05:55:23  -111.568482c -4.04  -2.82
iter:  20 05:55:53  -111.564989c -4.38  -2.87
iter:  21 05:56:23  -111.562879c -4.85  -2.96
iter:  22 05:56:53  -111.562046c -4.64  -3.09
iter:  23 05:57:23  -111.568801c -4.64  -3.25
iter:  24 05:57:53  -111.559894c -5.22  -3.12
iter:  25 05:58:23  -111.559815c -5.96  -3.51
iter:  26 05:58:53  -111.559947c -5.45  -3.56
iter:  27 05:59:23  -111.560139c -5.50  -3.72
iter:  28 05:59:53  -111.560164c -6.14  -3.92
iter:  29 06:00:23  -111.560292c -6.55  -3.98
iter:  30 06:00:53  -111.560228c -6.50  -3.96
iter:  31 06:01:22  -111.560107c -6.87  -3.85
iter:  32 06:01:53  -111.560087c -6.72  -4.17c
iter:  33 06:02:23  -111.560083c -7.30  -4.30c
iter:  34 06:02:53  -111.560094c -7.54c -4.38c

Converged after 34 iterations.

Dipole moment: (2.470486, -0.132273, 0.032511) |e|*Ang

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

Kinetic:       -180.759854
Potential:      +17.197531
External:        +0.000000
XC:             +55.881459
Entropy (-ST):   -2.154349
Local:           -2.802055
--------------------------
Free energy:   -112.637268
Extrapolated:  -111.560094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37548    1.42171
  0   291     -0.34162    1.27337
  0   292     -0.32240    1.18232
  0   293     -0.29661    1.05538

  1   290     -0.35547    1.33612
  1   291     -0.32644    1.20179
  1   292     -0.30951    1.11934
  1   293     -0.28288    0.98677


Fermi level: -0.28552

No gap

Forces in eV/Ang:
  0 Pd    0.21416    0.16896    0.57266
  1 Pd    0.01239   -0.11818    0.43575
  2 Pd    0.34593    0.02043   -0.09489
  3 Pd   -0.02068   -0.15669    0.01492
  4 Pd   -0.03960    0.00059   -0.16906
  5 Pd    0.05605   -0.07747   -0.30250
  6 Pd   -0.48319   -0.27247   -0.11967
  7 Pd   -0.07864    0.25604   -0.28815
  8 Au    0.19320   -0.47011   -0.27771
  9 Pd    0.03528   -0.01953    0.03215
 10 Pd    0.23968    0.05750   -0.05853
 11 Pd   -0.10433   -0.16446    0.03738
 12 Pd   -0.03025   -0.01426   -0.00800
 13 Au   -0.23639    0.34963    0.07201
 14 Pd   -0.15576   -0.35140    0.17076
 15 Au    0.19565   -0.04184    0.07209
 16 Pd    0.04852   -0.02486   -0.04167
 17 Pd    0.34161   -0.15457   -0.02617
 18 Pd    0.20924    0.16321    0.37500
 19 Pd   -0.01568   -0.07810    0.35452
 20 Pd   -0.14991    0.14006   -0.12015
 21 Pd   -0.18301   -0.08565    0.04148
 22 Au    0.03820    0.24013    0.39357
 23 Pd    0.15015   -0.04753   -0.20192
 24 Au   -0.17797   -0.16315   -0.47858
 25 Pd    0.10004    0.17939   -0.02877
 26 Pd   -0.04554    0.03236    0.05106
 27 Pd   -0.48468   -0.00353   -0.35504
 28 Au    0.25755    0.31582   -0.20445
 29 Pd    0.39299    0.15646   -0.11982
 30 Pd   -0.25630   -0.08852   -0.00272
 31 Pd    0.23737    0.41266    0.12517
 32 Au   -0.40601   -0.15353    0.32812
 33 Pd    0.07984    0.14581   -0.39204
 34 Pd    0.09422   -0.12085    0.19803
 35 Pd   -0.14660    0.16796    0.43722
 36 Au   -0.13749   -0.00997    0.58871
 37 Pd    0.05204   -0.09595   -0.38326
 38 Pd   -0.14378   -0.08998   -0.59072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301064    0.016896   10.126279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075719    2.186394   10.112589    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621992    4.032097   10.878750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790499    1.816174   10.889731    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275688    3.663745   11.690558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490421    1.457728   11.677214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923576    3.270070   12.514722    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169199    1.124709   12.497874    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709303    2.883938   13.318143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898679    0.730785   13.349129    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406199    2.570330   14.159286    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576966    0.349923   14.168877    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071455    2.196786   14.983564    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256009    0.034963   14.991566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776991    1.796702   15.820665    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606964    4.025870   15.810799    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489667    1.462989   16.618648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313809    3.648229   16.620198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197987    1.115426   17.479539    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970328    3.289508   17.477492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880160    0.746743   18.249250    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671682    2.922384   18.265413    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591219    0.390381   19.119847    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397246    2.559827   19.060297    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.851515    4.380108   10.021156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674148    6.612574   10.066137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377677    6.231502   10.893345    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026012    5.861544   11.671960    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.792483    5.527110   12.506244    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.524114    5.144806   13.333932    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151434    4.753939   14.164867    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687880    6.635900   14.996882    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.828711    4.381070   15.017176    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390215    6.242847   15.764385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083902    5.849812   16.642617    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.752067    5.512325   17.485761    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.471067    5.128163   18.320136    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.182267    4.753197   19.042163    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.957518    6.952005   19.021417    ( 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 06:04:04  -117.448381  -1.27
iter:   2 06:04:50  -130.104601  -1.47  -1.85
iter:   3 06:05:34  -115.368334  -1.83  -1.62
iter:   4 06:06:15  -112.518149  -2.48  -1.96
iter:   5 06:06:44  -112.555239  -2.66  -2.30
iter:   6 06:07:13  -112.094726  -2.91  -2.23
iter:   7 06:07:43  -111.930606  -3.20  -2.47
iter:   8 06:08:13  -111.914119c -3.55  -2.72
iter:   9 06:08:43  -111.912575c -4.19  -2.83
iter:  10 06:09:19  -111.901764c -4.47  -2.87
iter:  11 06:09:56  -111.898557c -4.34  -3.00
iter:  12 06:10:33  -111.900169c -4.50  -3.16
iter:  13 06:11:10  -111.898650c -5.10  -3.21
iter:  14 06:11:46  -111.897709c -5.10  -3.36
iter:  15 06:12:23  -111.897298c -4.91  -3.49
iter:  16 06:13:00  -111.897783c -5.45  -3.63
iter:  17 06:13:38  -111.896972c -5.87  -3.59
iter:  18 06:14:15  -111.896868c -6.07  -3.78
iter:  19 06:14:52  -111.896651c -5.97  -3.85
iter:  20 06:15:30  -111.896840c -6.46  -3.97
iter:  21 06:16:08  -111.896608c -6.47  -3.93
iter:  22 06:16:45  -111.896638c -6.45  -4.08c
iter:  23 06:17:22  -111.896693c -6.92  -4.18c
iter:  24 06:18:00  -111.896683c -6.79  -4.19c
iter:  25 06:18:36  -111.896710c -6.86  -4.39c
iter:  26 06:19:12  -111.896682c -7.12  -4.51c
iter:  27 06:19:48  -111.896707c -7.49c -4.52c

Converged after 27 iterations.

Dipole moment: (0.355579, -1.499784, 0.191654) |e|*Ang

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

Kinetic:       -187.363963
Potential:      +22.618892
External:        +0.000000
XC:             +56.759903
Entropy (-ST):   -2.148630
Local:           -2.837225
--------------------------
Free energy:   -112.971022
Extrapolated:  -111.896707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39065    1.41293
  0   291     -0.35362    1.24868
  0   292     -0.34460    1.20591
  0   293     -0.31683    1.06993

  1   290     -0.37580    1.34952
  1   291     -0.34916    1.22765
  1   292     -0.31940    1.08272
  1   293     -0.28912    0.93163


Fermi level: -0.30282

No gap

Forces in eV/Ang:
  0 Pd    0.14632    0.06779    0.24458
  1 Pd    0.02599   -0.03878    0.05961
  2 Pd    0.07278    0.01727   -0.09962
  3 Pd    0.02724   -0.01062   -0.08276
  4 Pd   -0.09476    0.01519   -0.20384
  5 Pd    0.00031   -0.02951   -0.22406
  6 Pd    0.04144    0.17103    0.03091
  7 Pd   -0.13823   -0.03905    0.10509
  8 Au   -0.03469    0.14060    0.02778
  9 Pd   -0.02034    0.06635    0.02030
 10 Pd    0.00239    0.05536   -0.09592
 11 Pd    0.06880    0.02296   -0.05676
 12 Pd    0.00445   -0.07201   -0.00355
 13 Au    0.06257   -0.12094   -0.04309
 14 Pd    0.04584    0.10843   -0.01487
 15 Au   -0.06859    0.07056   -0.01388
 16 Pd   -0.01206   -0.00029    0.06541
 17 Pd    0.04438    0.00797   -0.01999
 18 Pd    0.12117    0.06084    0.13978
 19 Pd    0.07682   -0.05029    0.30403
 20 Pd    0.04111   -0.05799    0.11543
 21 Pd   -0.07118    0.00187    0.01824
 22 Au   -0.17195    0.06458    0.14229
 23 Pd    0.06681    0.02987   -0.11730
 24 Au   -0.01068   -0.08945   -0.12124
 25 Pd    0.09651   -0.02196   -0.07839
 26 Pd   -0.06681    0.04581   -0.09561
 27 Pd   -0.08095   -0.08528   -0.09164
 28 Au   -0.14486   -0.13510    0.08810
 29 Pd   -0.04462   -0.09040   -0.04571
 30 Pd    0.04158    0.02493   -0.02301
 31 Pd   -0.14607   -0.12377    0.04369
 32 Au    0.15257    0.02682   -0.12194
 33 Pd    0.08847   -0.03940    0.18393
 34 Pd   -0.06051    0.04074   -0.03879
 35 Pd    0.08153   -0.01537    0.18760
 36 Au   -0.05031    0.08171    0.20268
 37 Pd   -0.01070   -0.05920   -0.16640
 38 Pd   -0.07785   -0.04290   -0.22257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321157    0.027574   10.164079    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078784    2.179863   10.127614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.636686    4.034374   10.866069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793051    1.811945   10.881036    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264620    3.665406   11.665103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491555    1.453003   11.646944    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918593    3.283296   12.515731    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152645    1.125493   12.503631    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709327    2.889980   13.315709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897162    0.737606   13.351965    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411163    2.577470   14.147721    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582390    0.349188   14.163446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071344    2.188686   14.983021    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258165    0.028690   14.988300    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778912    1.801581   15.822401    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603355    4.032711   15.810707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489309    1.462469   16.624933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325333    3.646061   16.617513    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215252    1.125236   17.502079    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978363    3.282514   17.517467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881682    0.743194   18.259427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660360    2.920906   18.268208    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573296    0.402107   19.143023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407448    2.562137   19.043596    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.846862    4.367192    9.998596    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686592    6.613710   10.057060    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369527    6.237112   10.883964    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007708    5.852214   11.655040    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.781807    5.518637   12.511799    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.526981    5.138059   13.326617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150919    4.754910   14.162315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676676    6.630558   15.004082    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.837311    4.380970   15.010374    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.401389    6.241429   15.776665    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079180    5.851865   16.642291    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758044    5.513952   17.514714    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.462905    5.136841   18.353701    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.182127    4.744885   19.016570    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946242    6.945580   18.985654    ( 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 06:20:46  -113.198326  -1.98
iter:   2 06:21:22  -113.897440  -2.13  -2.15
iter:   3 06:21:58  -114.036593  -2.51  -2.15
iter:   4 06:22:36  -112.063001  -3.07  -2.07
iter:   5 06:23:15  -112.004102  -3.88  -2.77
iter:   6 06:23:50  -111.999079c -4.07  -2.95
iter:   7 06:24:28  -111.995675c -4.34  -2.98
iter:   8 06:25:06  -111.988492c -4.38  -3.09
iter:   9 06:25:44  -111.987512c -4.77  -3.25
iter:  10 06:26:19  -111.988025c -5.14  -3.36
iter:  11 06:26:56  -111.987994c -4.99  -3.38
iter:  12 06:27:35  -111.986726c -5.48  -3.50
iter:  13 06:28:11  -111.986727c -5.80  -3.72
iter:  14 06:28:49  -111.986566c -5.75  -3.84
iter:  15 06:29:26  -111.986531c -5.95  -4.00c
iter:  16 06:30:04  -111.986483c -6.52  -4.09c
iter:  17 06:30:41  -111.986442c -6.70  -4.13c
iter:  18 06:31:18  -111.986498c -6.92  -4.13c
iter:  19 06:31:55  -111.986396c -6.97  -4.17c
iter:  20 06:32:32  -111.986408c -7.01  -4.26c
iter:  21 06:33:10  -111.986420c -7.07  -4.34c
iter:  22 06:33:48  -111.986444c -7.17  -4.43c
iter:  23 06:34:24  -111.986454c -7.55c -4.58c

Converged after 23 iterations.

Dipole moment: (0.556346, -1.320845, 0.170557) |e|*Ang

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

Kinetic:       -191.014021
Potential:      +25.578387
External:        +0.000000
XC:             +57.333019
Entropy (-ST):   -2.134933
Local:           -2.816372
--------------------------
Free energy:   -113.053921
Extrapolated:  -111.986454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39866    1.39801
  0   291     -0.36232    1.23509
  0   292     -0.35522    1.20132
  0   293     -0.32859    1.07084

  1   290     -0.38532    1.34046
  1   291     -0.36108    1.22925
  1   292     -0.32699    1.06284
  1   293     -0.29706    0.91350


Fermi level: -0.31440

No gap

Forces in eV/Ang:
  0 Pd    0.11651   -0.01507    0.04386
  1 Pd    0.03714   -0.01209    0.01621
  2 Pd   -0.06534    0.01824   -0.07754
  3 Pd    0.03140    0.04740   -0.02950
  4 Pd   -0.02701   -0.00936   -0.12838
  5 Pd   -0.08363    0.03235   -0.09527
  6 Pd    0.01858    0.07351   -0.00321
  7 Pd    0.00527   -0.02694    0.17053
  8 Au    0.02167    0.03139   -0.04912
  9 Pd   -0.04706    0.00121    0.01042
 10 Pd   -0.04656    0.00003   -0.02924
 11 Pd    0.02184    0.05598   -0.04303
 12 Pd    0.03942    0.00004    0.04407
 13 Au   -0.00603   -0.03320    0.02739
 14 Pd    0.01075    0.02109   -0.00570
 15 Au    0.04469    0.05084    0.07936
 16 Pd    0.02139    0.01015    0.00893
 17 Pd   -0.04108    0.00311   -0.08544
 18 Pd    0.06706    0.01203   -0.03021
 19 Pd    0.08545    0.02446    0.07996
 20 Pd    0.05640   -0.07249    0.07767
 21 Pd    0.02798    0.03108    0.02435
 22 Au   -0.10000    0.03852    0.08863
 23 Pd   -0.01824    0.02396   -0.05714
 24 Au    0.04959   -0.02924   -0.02068
 25 Pd    0.03039   -0.07113    0.03695
 26 Pd   -0.05262    0.05073   -0.06201
 27 Pd   -0.02868   -0.07708   -0.02739
 28 Au   -0.04541   -0.03962   -0.11346
 29 Pd   -0.05439    0.02029   -0.00812
 30 Pd    0.04193    0.00939   -0.02368
 31 Pd   -0.01390   -0.06118    0.04641
 32 Au    0.00613   -0.01835    0.09783
 33 Pd   -0.00870   -0.02872    0.11895
 34 Pd    0.01542    0.01044   -0.13275
 35 Pd    0.04440   -0.06923    0.05869
 36 Au   -0.03033    0.00754    0.08595
 37 Pd   -0.03630    0.00466   -0.04723
 38 Pd   -0.09519   -0.01257   -0.03883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347172    0.030871   10.189419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085347    2.174677   10.139276    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.635815    4.038009   10.849420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798320    1.815795   10.873679    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256263    3.664700   11.635759    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480513    1.455188   11.619386    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.915276    3.296460   12.514636    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146503    1.124112   12.527709    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714070    2.892749   13.305423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890171    0.740180   13.354791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408413    2.580648   14.138698    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586665    0.355513   14.155574    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076676    2.185523   14.989043    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256111    0.024553   14.991594    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779850    1.803450   15.823689    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610038    4.042192   15.822617    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492641    1.463513   16.628221    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326697    3.644380   16.604079    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233099    1.132029   17.509423    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993457    3.282713   17.546931    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889038    0.732695   18.273329    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658545    2.924063   18.273089    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.552596    0.414056   19.167738    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.409954    2.566026   19.027441    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.850685    4.356773    9.983099    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696462    6.605499   10.058679    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358561    6.246741   10.872010    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992617    5.837666   11.641752    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.773489    5.512468   12.495952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.523625    5.139746   13.321689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154540    4.755865   14.157950    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672489    6.623311   15.014480    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.837980    4.377009   15.024568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405028    6.238030   15.794949    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080405    5.853104   16.624888    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765391    5.506101   17.537697    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.454338    5.141097   18.383595    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177332    4.741609   18.996947    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.927186    6.940605   18.961644    ( 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 06:35:16  -112.996130  -2.05
iter:   2 06:35:47  -112.907565  -2.28  -2.20
iter:   3 06:36:16  -113.138523c -2.82  -2.32
iter:   4 06:36:47  -112.091278  -3.28  -2.17
iter:   5 06:37:17  -112.045927  -4.07  -2.76
iter:   6 06:37:48  -112.040450c -4.23  -3.01
iter:   7 06:38:19  -112.036679c -4.41  -3.10
iter:   8 06:38:49  -112.035107c -4.66  -3.22
iter:   9 06:39:19  -112.034562c -5.10  -3.34
iter:  10 06:39:49  -112.045850c -4.96  -3.44
iter:  11 06:40:20  -112.034150c -5.07  -3.11
iter:  12 06:40:49  -112.034170c -5.58  -3.68
iter:  13 06:41:20  -112.034018c -5.86  -3.79
iter:  14 06:41:51  -112.033739c -5.83  -3.93
iter:  15 06:42:21  -112.033706c -6.17  -4.11c
iter:  16 06:42:51  -112.033730c -6.56  -4.15c
iter:  17 06:43:21  -112.033636c -6.75  -4.12c
iter:  18 06:43:52  -112.033671c -6.85  -4.10c
iter:  19 06:44:22  -112.033613c -6.88  -4.30c
iter:  20 06:44:51  -112.033607c -7.20  -4.44c
iter:  21 06:45:22  -112.033628c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (0.526980, -1.135919, 0.148127) |e|*Ang

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

Kinetic:       -193.366605
Potential:      +27.459235
External:        +0.000000
XC:             +57.739827
Entropy (-ST):   -2.120677
Local:           -2.805747
--------------------------
Free energy:   -113.093967
Extrapolated:  -112.033628

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40736    1.38903
  0   291     -0.37413    1.23974
  0   292     -0.36357    1.18940
  0   293     -0.33841    1.06579

  1   290     -0.39445    1.33291
  1   291     -0.37319    1.23532
  1   292     -0.33493    1.04845
  1   293     -0.30618    0.90502


Fermi level: -0.32523

No gap

Forces in eV/Ang:
  0 Pd    0.05541   -0.03184   -0.02242
  1 Pd    0.03340   -0.01695    0.02262
  2 Pd   -0.05627    0.00030   -0.05282
  3 Pd   -0.01796    0.03382   -0.01015
  4 Pd   -0.02144   -0.03528   -0.03041
  5 Pd    0.00446    0.01183   -0.02473
  6 Pd    0.02072   -0.00771    0.02022
  7 Pd    0.01796    0.02583    0.07442
  8 Au   -0.02122    0.05038    0.02189
  9 Pd   -0.01672    0.00875    0.00910
 10 Pd   -0.04120    0.00561   -0.01697
 11 Pd   -0.01904    0.01061   -0.00902
 12 Pd    0.01795    0.01746    0.03960
 13 Au    0.02705   -0.01536   -0.00687
 14 Pd    0.03533   -0.02216    0.00777
 15 Au    0.01367   -0.02060    0.01122
 16 Pd   -0.00949   -0.00638    0.00181
 17 Pd   -0.00460    0.00189   -0.04285
 18 Pd    0.02251   -0.01212   -0.05655
 19 Pd    0.01457    0.02142   -0.00377
 20 Pd    0.01607   -0.01707    0.03408
 21 Pd    0.06112   -0.00412    0.02946
 22 Au    0.00270    0.00165    0.01812
 23 Pd   -0.03426   -0.00940   -0.02017
 24 Au    0.03325   -0.01051   -0.00506
 25 Pd    0.00548   -0.00618    0.02905
 26 Pd   -0.00488    0.01664   -0.01449
 27 Pd   -0.00637    0.00506    0.00315
 28 Au   -0.03392   -0.01496    0.00289
 29 Pd   -0.01728    0.04078    0.00808
 30 Pd   -0.02747    0.00027   -0.05936
 31 Pd    0.01157   -0.04346   -0.00699
 32 Au    0.06405   -0.02440    0.02305
 33 Pd   -0.00742    0.01815    0.02078
 34 Pd   -0.00434    0.01712   -0.02318
 35 Pd   -0.02031   -0.01746   -0.00129
 36 Au    0.01411   -0.01707    0.04499
 37 Pd   -0.03730    0.03998   -0.02958
 38 Pd   -0.07377    0.00566    0.01110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361386    0.028569   10.195515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091197    2.170760   10.146395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.630164    4.038982   10.838177    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797227    1.820302   10.870245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250903    3.660167   11.623737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479091    1.456631   11.607842    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.916103    3.298699   12.516907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146131    1.127629   12.542013    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712593    2.899498   13.305564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886580    0.742332   13.356798    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403368    2.582666   14.133710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585336    0.357799   14.152485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079974    2.186462   14.995258    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258974    0.021818   14.991213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784475    1.800805   15.825354    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.613133    4.041903   15.826513    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492129    1.462818   16.629543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327857    3.643867   16.595670    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.241242    1.132867   17.506039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998928    3.284811   17.556061    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892434    0.728371   18.281076    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664824    2.923899   18.278126    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547471    0.417958   19.177445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407117    2.565696   19.019990    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.855046    4.352062    9.976799    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700280    6.603466   10.061946    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355039    6.251282   10.867116    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986565    5.834687   11.637598    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.767042    5.509152   12.493321    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521607    5.145018   13.320970    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151275    4.756024   14.149258    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672622    6.616532   15.016417    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846380    4.372841   15.030300    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405825    6.239809   15.801587    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079858    5.855518   16.618774    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764480    5.502713   17.545108    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.453579    5.140432   18.398926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171669    4.745269   18.986593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.912816    6.939686   18.954492    ( 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 06:46:09  -112.175770  -2.74
iter:   2 06:46:39  -112.508976  -3.07  -2.65
iter:   3 06:47:09  -112.324322  -3.30  -2.39
iter:   4 06:47:40  -112.053012  -3.91  -2.47
iter:   5 06:48:10  -112.049254c -4.65  -3.23
iter:   6 06:48:40  -112.047293c -4.91  -3.36
iter:   7 06:49:10  -112.046385c -4.97  -3.47
iter:   8 06:49:41  -112.046036c -5.51  -3.62
iter:   9 06:50:11  -112.045870c -5.56  -3.72
iter:  10 06:50:42  -112.046003c -5.85  -3.95
iter:  11 06:51:12  -112.045990c -6.13  -3.81
iter:  12 06:51:42  -112.045865c -6.49  -4.02c
iter:  13 06:52:13  -112.045818c -6.53  -4.16c
iter:  14 06:52:44  -112.045788c -6.62  -4.34c
iter:  15 06:53:15  -112.045724c -6.95  -4.47c
iter:  16 06:53:45  -112.045751c -7.35  -4.51c
iter:  17 06:54:17  -112.045714c -7.43c -4.53c

Converged after 17 iterations.

Dipole moment: (0.833457, -0.795088, 0.106703) |e|*Ang

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

Kinetic:       -194.083784
Potential:      +28.026459
External:        +0.000000
XC:             +57.862403
Entropy (-ST):   -2.115257
Local:           -2.793164
--------------------------
Free energy:   -113.103343
Extrapolated:  -112.045714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41343    1.38945
  0   291     -0.38047    1.24151
  0   292     -0.36877    1.18570
  0   293     -0.34411    1.06448

  1   290     -0.40006    1.33133
  1   291     -0.38023    1.24037
  1   292     -0.34038    1.04590
  1   293     -0.31211    0.90483


Fermi level: -0.33120

No gap

Forces in eV/Ang:
  0 Pd    0.02137   -0.01843   -0.01469
  1 Pd    0.01651   -0.01109    0.00992
  2 Pd   -0.02717   -0.00188   -0.01079
  3 Pd    0.00085    0.01125    0.01355
  4 Pd   -0.01794   -0.01219   -0.00623
  5 Pd    0.00555    0.00725    0.00067
  6 Pd    0.00442   -0.00913    0.01483
  7 Pd    0.01176    0.01274   -0.00050
  8 Au   -0.00334    0.00495   -0.01100
  9 Pd   -0.00148    0.00540    0.00170
 10 Pd   -0.02084   -0.00906    0.00170
 11 Pd   -0.00329    0.01485   -0.00512
 12 Pd    0.01254    0.02164    0.02658
 13 Au   -0.00548   -0.00363    0.00646
 14 Pd    0.00562   -0.02237    0.03131
 15 Au    0.02459   -0.01268    0.03015
 16 Pd    0.01143   -0.01551   -0.01637
 17 Pd   -0.00025    0.00331   -0.01069
 18 Pd   -0.00570   -0.01995   -0.02374
 19 Pd    0.00854    0.00652   -0.01470
 20 Pd   -0.00681    0.00325    0.01077
 21 Pd    0.01830    0.00223    0.02056
 22 Au   -0.00769   -0.00474    0.00269
 23 Pd   -0.00413   -0.00692   -0.00021
 24 Au    0.01333    0.00242    0.00189
 25 Pd    0.00154    0.00574    0.02784
 26 Pd    0.00307   -0.00144    0.00140
 27 Pd    0.01177    0.01477   -0.00166
 28 Au   -0.00751    0.00824   -0.00148
 29 Pd   -0.01754    0.01882   -0.01670
 30 Pd    0.00553   -0.00133   -0.01990
 31 Pd    0.02238   -0.00485    0.00352
 32 Au   -0.00820   -0.00126    0.01878
 33 Pd   -0.00868   -0.00134    0.00911
 34 Pd    0.00774   -0.00847   -0.03103
 35 Pd   -0.01229    0.00331   -0.00048
 36 Au   -0.01138   -0.00647    0.00943
 37 Pd   -0.01761    0.01459    0.00222
 38 Pd   -0.00634    0.01322    0.02777

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.810    14.810   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     54.821    54.821   1.3% ||
Hamiltonian:                                10.063     0.048   0.0% |
 Atomic:                                     2.885     2.376   0.1% |
  XC Correction:                             0.509     0.509   0.0% |
 Calculate atomic Hamiltonians:              4.095     4.095   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.030     0.030   0.0% |
 XC 3D grid:                                 2.998     2.998   0.1% |
LCAO initialization:                        45.690     0.298   0.0% |
 LCAO eigensolver:                           3.867     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.017     0.017   0.0% |
  Distribute overlap matrix:                 0.159     0.159   0.0% |
  Orbital Layouts:                           0.205     0.205   0.0% |
  Potential matrix:                          3.434     3.434   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              40.616    40.616   1.0% |
 Set positions (LCAO WFS):                   0.908     0.228   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.440     0.440   0.0% |
  ST tci:                                    0.183     0.183   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.306     0.306   0.0% |
Redistribute:                                0.017     0.017   0.0% |
SCF-cycle:                                4015.278   192.860   4.6% |-|
 Davidson:                                3300.016   659.087  15.8% |-----|
  Apply H:                                 333.813   325.952   7.8% |--|
   HMM T:                                    7.861     7.861   0.2% |
  Subspace diag:                           585.760     0.025   0.0% |
   calc_h_matrix:                          434.242   101.773   2.4% ||
    Apply H:                               332.470   324.108   7.8% |--|
     HMM T:                                  8.362     8.362   0.2% |
   diagonalize:                             11.705    11.705   0.3% |
   rotate_psi:                             139.789   139.789   3.4% ||
  calc. matrices:                         1274.356   611.906  14.7% |-----|
   Apply H:                                662.449   646.543  15.5% |-----|
    HMM T:                                  15.906    15.906   0.4% |
  diagonalize:                             211.118   211.118   5.1% |-|
  rotate_psi:                              235.882   235.882   5.7% |-|
 Density:                                  311.275     0.005   0.0% |
  Atomic density matrices:                   1.875     1.875   0.0% |
  Mix:                                     125.540   125.540   3.0% ||
  Multipole moments:                         0.069     0.069   0.0% |
  Pseudo density:                          183.787   183.782   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              199.629     1.147   0.0% |
  Atomic:                                   29.288    15.839   0.4% |
   XC Correction:                           13.449    13.449   0.3% |
  Calculate atomic Hamiltonians:            96.008    96.008   2.3% ||
  Communicate:                               0.600     0.600   0.0% |
  Poisson:                                   0.683     0.683   0.0% |
  XC 3D grid:                               71.903    71.903   1.7% ||
 Orthonormalize:                            11.499     0.002   0.0% |
  calc_s_matrix:                             1.955     1.955   0.0% |
  inverse-cholesky:                          0.267     0.267   0.0% |
  projections:                               6.628     6.628   0.2% |
  rotate_psi_s:                              2.648     2.648   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      21.961    21.961   0.5% |
-------------------------------------------------------------------
Total:                                              4162.947 100.0%

Memory usage: 921.29 MiB
Date: Mon Mar 27 06:54:27 2023
