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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 03:57:35 2023
Arch:   x86_64
Pid:    32457
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.18 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                APd    Pd       Pd             
           Au                                  
                          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 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     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 Au     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 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:59:43  -145.169500
iter:   2 04:00:32  -135.040643  -1.29  -1.20
iter:   3 04:01:23  -129.328516  -1.59  -1.27
iter:   4 04:02:14  -131.290853  -0.70  -1.31
iter:   5 04:03:03  -120.642333  -1.26  -1.51
iter:   6 04:03:53  -115.801044  -1.88  -1.69
iter:   7 04:04:44  -113.779978  -2.16  -1.80
iter:   8 04:05:35  -113.072041  -2.44  -1.90
iter:   9 04:06:25  -112.694866  -2.61  -1.97
iter:  10 04:07:15  -112.413986  -2.70  -2.04
iter:  11 04:08:05  -112.269603  -2.94  -2.13
iter:  12 04:08:55  -111.991027  -2.94  -2.21
iter:  13 04:09:44  -111.824180  -2.89  -2.36
iter:  14 04:10:35  -111.805177c -3.43  -2.66
iter:  15 04:11:25  -111.790477c -4.02  -2.72
iter:  16 04:12:16  -111.788992c -4.14  -2.79
iter:  17 04:13:05  -111.771378c -4.28  -2.79
iter:  18 04:13:55  -111.768074c -4.24  -2.89
iter:  19 04:14:46  -111.765889c -4.59  -2.92
iter:  20 04:15:37  -111.766278c -5.12  -2.96
iter:  21 04:16:26  -111.770768c -4.76  -2.99
iter:  22 04:17:17  -111.779598c -4.72  -3.09
iter:  23 04:18:09  -111.769486c -5.12  -3.04
iter:  24 04:18:59  -111.767248c -5.07  -3.34
iter:  25 04:19:49  -111.765811c -4.98  -3.62
iter:  26 04:20:39  -111.765688c -6.07  -4.02c
iter:  27 04:21:30  -111.765450c -6.14  -4.12c
iter:  28 04:22:20  -111.765731c -6.52  -4.15c
iter:  29 04:23:09  -111.765485c -6.66  -4.00
iter:  30 04:24:00  -111.765545c -7.15  -4.21c
iter:  31 04:24:52  -111.765609c -7.06  -4.26c
iter:  32 04:25:43  -111.765614c -7.26  -4.39c
iter:  33 04:26:33  -111.765577c -7.58c -4.50c

Converged after 33 iterations.

Dipole moment: (-0.438557, 0.680904, -0.204229) |e|*Ang

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

Kinetic:       -189.025661
Potential:      +27.125026
External:        +0.000000
XC:             +53.736343
Entropy (-ST):   -2.098219
Local:           -2.552176
--------------------------
Free energy:   -112.814687
Extrapolated:  -111.765577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44421    1.51213
  0   288     -0.42519    1.43861
  0   289     -0.39179    1.29452
  0   290     -0.37150    1.19938

  1   287     -0.42107    1.42183
  1   288     -0.40563    1.35637
  1   289     -0.35459    1.11699
  1   290     -0.33843    1.03670


Fermi level: -0.33109

No gap

Forces in eV/Ang:
  0 Pd    0.12942    0.08795    0.56356
  1 Pd   -0.05236    0.08012    0.38499
  2 Au    0.36746   -0.01011   -0.58290
  3 Au    0.01624   -0.14421   -0.62332
  4 Pd    0.11088   -0.01620   -0.20130
  5 Pd    0.26996   -0.21448   -0.23425
  6 Pd   -0.35632    0.20978   -0.10278
  7 Pd   -0.29471    0.08469   -0.10106
  8 Au    0.04917   -0.01269    0.46511
  9 Pd    0.00692   -0.19271    0.31324
 10 Pd    0.07551    0.04073   -0.08148
 11 Pd    0.03439   -0.25114   -0.05016
 12 Au   -0.01322   -0.04758   -0.02629
 13 Pd    0.04091   -0.14908   -0.26216
 14 Pd   -0.07794   -0.01958    0.15455
 15 Pd   -0.05982    0.24269    0.08803
 16 Au   -0.09412    0.23613   -0.05614
 17 Pd   -0.10146   -0.07188    0.00328
 18 Pd    0.41333    0.17336    0.28810
 19 Pd    0.25071   -0.22315    0.29844
 20 Pd    0.07665   -0.08594   -0.03878
 21 Pd   -0.09479    0.00321   -0.03765
 22 Pd   -0.35543    0.20149    0.07564
 23 Pd    0.03706    0.15063   -0.07937
 24 Pd   -0.26019    0.07732    0.14932
 25 Au   -0.07879   -0.05765   -0.48027
 26 Pd    0.24361   -0.05663    0.07847
 27 Pd   -0.17834   -0.07919   -0.20686
 28 Pd   -0.27130    0.18481    0.27972
 29 Pd    0.23821    0.21321    0.22688
 30 Pd   -0.10491    0.10001   -0.19673
 31 Pd    0.06635   -0.10759    0.01154
 32 Pd    0.10784    0.11734   -0.06549
 33 Pd   -0.32371   -0.08169   -0.12644
 34 Au    0.13651   -0.23670   -0.27943
 35 Pd    0.37482   -0.06239    0.17988
 36 Pd   -0.18581   -0.00567   -0.13153
 37 Au   -0.22516   -0.23910    0.31411
 38 Au    0.09317    0.15973    0.10293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292590    0.008795   10.125370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069243    2.206223   10.107513    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624145    4.029043   10.829949    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794191    1.817422   10.825907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290735    3.662065   11.687334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.511811    1.444026   11.684039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936264    3.318295   12.516411    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147592    1.107575   12.516583    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694900    2.929679   13.392426    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895843    0.713466   13.377238    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389782    2.568654   14.156991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590838    0.341255   14.160123    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073158    2.193454   14.981736    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283739   -0.014908   14.958148    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784773    1.829885   15.819044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581417    4.054323   15.812393    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.475403    1.489087   16.617201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269502    3.656498   16.623142    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218396    1.116442   17.470849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996967    3.275002   17.471884    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902816    0.724143   18.257386    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680504    2.931270   18.257500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551856    0.386518   19.088054    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385937    2.579643   19.072553    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843292    4.404155   10.083946    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656264    6.588870   10.020987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406592    6.222603   10.896086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056645    5.853978   11.686778    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739598    5.514010   12.554661    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508637    5.150481   13.368602    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166573    4.772793   14.145466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670779    6.583876   14.985518    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880095    4.408157   14.977815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.349860    6.220097   15.790945    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.088131    5.838228   16.594872    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804210    5.489290   17.460028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466234    5.128593   18.248111    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154548    4.738882   19.111900    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.981213    6.976976   19.090782    ( 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 04:27:48  -115.160201  -1.42
iter:   2 04:28:40  -116.750813  -1.96  -1.95
iter:   3 04:29:30  -115.861315  -2.04  -1.89
iter:   4 04:30:22  -112.342805  -2.66  -1.93
iter:   5 04:31:14  -112.211778  -2.96  -2.43
iter:   6 04:32:04  -112.098549c -3.49  -2.46
iter:   7 04:32:54  -112.053879c -3.25  -2.63
iter:   8 04:33:43  -112.054813c -3.65  -2.80
iter:   9 04:34:34  -112.037042c -4.40  -2.86
iter:  10 04:35:25  -112.031438c -4.58  -3.00
iter:  11 04:36:15  -112.030710c -4.56  -3.10
iter:  12 04:37:06  -112.032244c -4.61  -3.21
iter:  13 04:37:57  -112.030855c -5.11  -3.32
iter:  14 04:38:47  -112.030338c -5.18  -3.53
iter:  15 04:39:37  -112.029749c -5.38  -3.67
iter:  16 04:40:27  -112.029456c -5.70  -3.84
iter:  17 04:41:19  -112.029296c -6.04  -3.97
iter:  18 04:42:10  -112.029487c -6.39  -4.05c
iter:  19 04:43:00  -112.029237c -6.55  -3.95
iter:  20 04:43:52  -112.029282c -6.76  -4.18c
iter:  21 04:44:42  -112.029375c -6.82  -4.25c
iter:  22 04:45:32  -112.029423c -7.06  -4.29c
iter:  23 04:46:23  -112.029479c -7.24  -4.38c
iter:  24 04:47:13  -112.029475c -7.30  -4.44c
iter:  25 04:48:03  -112.029502c -7.48c -4.36c

Converged after 25 iterations.

Dipole moment: (-1.300212, -0.154461, -0.092848) |e|*Ang

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

Kinetic:       -195.739568
Potential:      +32.457143
External:        +0.000000
XC:             +54.930938
Entropy (-ST):   -2.098938
Local:           -2.628547
--------------------------
Free energy:   -113.078971
Extrapolated:  -112.029502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45321    1.50084
  0   288     -0.43597    1.43353
  0   289     -0.40464    1.29824
  0   290     -0.37642    1.16495

  1   287     -0.42963    1.40743
  1   288     -0.41976    1.36549
  1   289     -0.37381    1.15226
  1   290     -0.35000    1.03437


Fermi level: -0.34312

No gap

Forces in eV/Ang:
  0 Pd    0.04860    0.03617    0.21731
  1 Pd   -0.03805    0.06025    0.16456
  2 Au    0.03501   -0.05041   -0.11437
  3 Au    0.13654    0.00605   -0.09772
  4 Pd   -0.08639    0.01238   -0.15240
  5 Pd   -0.11644    0.07020   -0.11106
  6 Pd    0.05576   -0.03433    0.03459
  7 Pd    0.01495    0.00882    0.07391
  8 Au    0.02067   -0.03321   -0.24383
  9 Pd   -0.01346   -0.01130   -0.13386
 10 Pd   -0.00227    0.02536   -0.06662
 11 Pd    0.07764    0.03316   -0.01744
 12 Au   -0.00861    0.03707    0.02491
 13 Pd   -0.04494    0.06730   -0.00374
 14 Pd   -0.05173   -0.00195    0.08925
 15 Pd   -0.02401    0.04819    0.04587
 16 Au    0.05756   -0.11837   -0.02572
 17 Pd    0.07319    0.02032   -0.01262
 18 Pd    0.10475    0.00374    0.14759
 19 Pd    0.07084    0.02432    0.18421
 20 Pd    0.05657   -0.05492    0.04950
 21 Pd   -0.02424    0.00320    0.05628
 22 Pd   -0.03769   -0.01352   -0.04491
 23 Pd   -0.04264    0.00538   -0.03288
 24 Pd   -0.05287    0.01431    0.15347
 25 Au    0.10379   -0.09485   -0.10318
 26 Pd   -0.00310    0.04801   -0.01510
 27 Pd   -0.13020   -0.06470   -0.12845
 28 Pd    0.06844   -0.02696   -0.11048
 29 Pd   -0.03863   -0.08806   -0.11355
 30 Pd   -0.02500   -0.02266   -0.04067
 31 Pd   -0.09000    0.00986    0.05922
 32 Pd   -0.02770   -0.04420    0.05837
 33 Pd    0.06936    0.03334    0.04885
 34 Au    0.02360    0.01673    0.10272
 35 Pd    0.03621    0.02115    0.15443
 36 Pd   -0.00712   -0.00141    0.00215
 37 Au   -0.06867    0.04111    0.03726
 38 Au   -0.10701    0.01215   -0.11134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299651    0.013928   10.156724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064431    2.213803   10.130644    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633245    4.023535   10.809258    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808947    1.815955   10.806396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283171    3.663145   11.668182    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503380    1.448352   11.668802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936979    3.317715   12.518586    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144870    1.109752   12.522963    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697817    2.925962   13.373304    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894513    0.709445   13.367588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390645    2.571946   14.148715    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599597    0.341106   14.157535    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072048    2.196700   14.984000    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279559   -0.009934   14.953914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778132    1.829391   15.830795    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577989    4.062999   15.818558    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480147    1.479956   16.613644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275799    3.657607   16.621848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235582    1.119376   17.490759    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008168    3.274323   17.495839    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909953    0.717046   18.262083    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676539    2.931657   18.262933    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542646    0.388029   19.084386    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381945    2.582419   19.067896    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833863    4.406807   10.102450    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666148    6.577940   10.002987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.409827    6.226879   10.895628    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040191    5.845940   11.670092    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742906    5.513847   12.547005    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508015    5.144237   13.359848    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162379    4.771847   14.138263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662180    6.583350   14.991984    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878728    4.405173   14.983064    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352499    6.222447   15.794289    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.092638    5.836543   16.601706    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813546    5.490627   17.479081    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462758    5.128360   18.246415    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.143951    4.739755   19.120458    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971198    6.980605   19.080449    ( 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 04:49:20  -113.545008  -2.18
iter:   2 04:50:10  -120.662365  -1.85  -2.12
iter:   3 04:51:02  -113.024826  -2.30  -1.79
iter:   4 04:51:52  -112.242947  -3.00  -2.29
iter:   5 04:52:41  -112.107588  -3.57  -2.64
iter:   6 04:53:33  -112.101357c -4.14  -2.95
iter:   7 04:54:22  -112.093591c -4.66  -3.05
iter:   8 04:55:13  -112.088498c -4.52  -3.17
iter:   9 04:56:04  -112.087831c -5.06  -3.35
iter:  10 04:56:54  -112.087662c -5.36  -3.47
iter:  11 04:57:45  -112.088803c -5.31  -3.58
iter:  12 04:58:36  -112.087746c -5.78  -3.58
iter:  13 04:59:26  -112.087764c -5.96  -3.79
iter:  14 05:00:17  -112.087702c -6.18  -3.89
iter:  15 05:01:07  -112.087433c -6.03  -3.97
iter:  16 05:01:57  -112.087287c -6.42  -4.17c
iter:  17 05:02:49  -112.087210c -6.64  -4.27c
iter:  18 05:03:40  -112.087248c -7.05  -4.40c
iter:  19 05:04:30  -112.087190c -7.06  -4.36c
iter:  20 05:05:21  -112.087216c -7.44c -4.50c

Converged after 20 iterations.

Dipole moment: (-1.781226, -0.760809, -0.015867) |e|*Ang

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

Kinetic:       -197.971104
Potential:      +34.261976
External:        +0.000000
XC:             +55.249917
Entropy (-ST):   -2.092993
Local:           -2.581508
--------------------------
Free energy:   -113.133713
Extrapolated:  -112.087216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45727    1.49848
  0   288     -0.44089    1.43444
  0   289     -0.41081    1.30493
  0   290     -0.37950    1.15710

  1   287     -0.43209    1.39809
  1   288     -0.42352    1.36142
  1   289     -0.37923    1.15578
  1   290     -0.35563    1.03906


Fermi level: -0.34782

No gap

Forces in eV/Ang:
  0 Pd    0.04078    0.02577    0.09111
  1 Pd    0.00859    0.00739    0.09132
  2 Au   -0.00642   -0.00314   -0.10795
  3 Au    0.01929   -0.01031   -0.07815
  4 Pd   -0.05251   -0.00479   -0.08212
  5 Pd   -0.04326    0.04048   -0.05719
  6 Pd    0.05214   -0.03091    0.07827
  7 Pd    0.02484   -0.01307    0.08881
  8 Au   -0.02386   -0.01806   -0.07472
  9 Pd    0.00010    0.01534   -0.07191
 10 Pd   -0.03278    0.03190   -0.02994
 11 Pd   -0.00851    0.04977   -0.01798
 12 Au    0.01779    0.01066    0.05984
 13 Pd   -0.00476   -0.00777    0.00837
 14 Pd    0.00672    0.00906   -0.03587
 15 Pd   -0.01298   -0.05604   -0.03592
 16 Au    0.05047   -0.01019   -0.01447
 17 Pd    0.04458   -0.00335   -0.00650
 18 Pd    0.04559    0.02370    0.05891
 19 Pd    0.00400    0.05485    0.12141
 20 Pd    0.02951   -0.02873    0.05800
 21 Pd    0.03828   -0.01536    0.03886
 22 Pd    0.00360   -0.01418   -0.02426
 23 Pd   -0.05397   -0.00273   -0.04222
 24 Pd   -0.00455   -0.00473    0.08145
 25 Au    0.09601   -0.01988   -0.05325
 26 Pd   -0.04136    0.03827   -0.03868
 27 Pd   -0.07123   -0.03512   -0.01741
 28 Pd    0.02648   -0.01189   -0.04935
 29 Pd   -0.04658   -0.02328   -0.05827
 30 Pd    0.00726   -0.00161   -0.01260
 31 Pd   -0.04916    0.00842   -0.00173
 32 Pd    0.00042   -0.03164    0.02564
 33 Pd    0.04919   -0.00221   -0.03037
 34 Au    0.03824   -0.01216    0.04009
 35 Pd   -0.02868    0.01275    0.10629
 36 Pd    0.03337   -0.01822    0.02878
 37 Au   -0.04926    0.04849    0.00806
 38 Au   -0.10710    0.00148   -0.04801

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311174    0.021542   10.191666    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063497    2.218990   10.160382    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.639841    4.020716   10.775226    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818321    1.811888   10.777693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272105    3.662523   11.643740    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495453    1.454821   11.649964    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942506    3.314360   12.532258    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144883    1.109228   12.540175    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695246    2.921140   13.357826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894093    0.708419   13.354556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385980    2.579399   14.139209    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601874    0.347077   14.152737    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074648    2.199324   14.995286    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277551   -0.011097   14.950765    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775860    1.830596   15.830717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573648    4.059123   15.815535    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489943    1.477286   16.609030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285062    3.656616   16.620221    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.255153    1.126741   17.512338    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016108    3.281319   17.530290    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918886    0.708162   18.273841    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680761    2.929097   18.271567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535642    0.388386   19.079484    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371162    2.584734   19.057623    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826403    4.407877   10.125926    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686266    6.569473    9.980964    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406473    6.234740   10.889428    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019008    5.835623   11.658123    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745824    5.513773   12.538401    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502166    5.140086   13.348618    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160848    4.772335   14.130956    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650800    6.583421   14.994319    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879506    4.399695   14.988941    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358620    6.222031   15.788709    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.102794    5.831004   16.608337    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816334    5.492713   17.507565    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465249    5.124945   18.249399    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.128441    4.746033   19.128823    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.949209    6.984109   19.069021    ( 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 05:06:37  -113.160789  -2.07
iter:   2 05:07:28  -114.244431  -2.17  -2.18
iter:   3 05:08:19  -113.550155  -2.53  -2.13
iter:   4 05:09:11  -112.178308  -3.20  -2.15
iter:   5 05:10:04  -112.143414  -3.87  -2.86
iter:   6 05:10:54  -112.135950c -4.25  -2.98
iter:   7 05:11:46  -112.129183c -4.34  -3.07
iter:   8 05:12:39  -112.127797c -4.68  -3.22
iter:   9 05:13:32  -112.127003c -5.09  -3.31
iter:  10 05:14:24  -112.126604c -5.12  -3.42
iter:  11 05:15:15  -112.126685c -5.31  -3.64
iter:  12 05:16:08  -112.126772c -5.77  -3.72
iter:  13 05:17:00  -112.127089c -5.85  -3.76
iter:  14 05:17:51  -112.126360c -5.93  -3.69
iter:  15 05:18:43  -112.126274c -6.05  -4.03c
iter:  16 05:19:36  -112.126203c -6.46  -4.15c
iter:  17 05:20:29  -112.126157c -6.69  -4.21c
iter:  18 05:21:19  -112.126135c -6.91  -4.28c
iter:  19 05:22:12  -112.126201c -6.77  -4.39c
iter:  20 05:23:05  -112.126148c -7.24  -4.35c
iter:  21 05:23:58  -112.126175c -7.37  -4.47c
iter:  22 05:24:49  -112.126187c -7.61c -4.84c

Converged after 22 iterations.

Dipole moment: (-2.141423, -1.252586, 0.048162) |e|*Ang

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

Kinetic:       -199.967613
Potential:      +35.866236
External:        +0.000000
XC:             +55.589467
Entropy (-ST):   -2.081021
Local:           -2.573766
--------------------------
Free energy:   -113.166698
Extrapolated:  -112.126187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46599    1.49915
  0   288     -0.44936    1.43415
  0   289     -0.42079    1.31146
  0   290     -0.38709    1.15245

  1   287     -0.43784    1.38627
  1   288     -0.42995    1.35220
  1   289     -0.38679    1.15098
  1   290     -0.36508    1.04357


Fermi level: -0.35636

No gap

Forces in eV/Ang:
  0 Pd    0.04568   -0.00019   -0.02022
  1 Pd    0.04010   -0.03818    0.01748
  2 Au   -0.04366   -0.00380   -0.06407
  3 Au   -0.01736    0.01967   -0.04419
  4 Pd   -0.02022   -0.00738    0.01068
  5 Pd    0.00081    0.02527    0.00426
  6 Pd    0.00410   -0.01549    0.06602
  7 Pd    0.01584   -0.00917    0.07059
  8 Au   -0.02121    0.02369   -0.05050
  9 Pd   -0.01371    0.01755   -0.01698
 10 Pd    0.00122    0.01172   -0.00430
 11 Pd   -0.03231    0.01902   -0.01980
 12 Au   -0.00130   -0.00893    0.06330
 13 Pd   -0.00187   -0.02485    0.02787
 14 Pd    0.01754   -0.01759   -0.00068
 15 Pd    0.00775   -0.01732   -0.01181
 16 Au    0.02642   -0.00678   -0.01734
 17 Pd    0.00961    0.01344   -0.00432
 18 Pd   -0.00631    0.01159   -0.00233
 19 Pd    0.00332    0.02249    0.05024
 20 Pd    0.00545    0.00230    0.00145
 21 Pd    0.02731   -0.01350   -0.00639
 22 Pd    0.02575   -0.01968   -0.01989
 23 Pd   -0.02120   -0.00082   -0.00077
 24 Pd    0.04776   -0.00474    0.00041
 25 Au    0.01617    0.01947   -0.00893
 26 Pd   -0.03758    0.00494   -0.05215
 27 Pd   -0.01184   -0.00069    0.06891
 28 Pd    0.00863   -0.00646   -0.00825
 29 Pd   -0.03367    0.02209   -0.03938
 30 Pd   -0.00209    0.00020    0.00946
 31 Pd    0.02531   -0.01527    0.00826
 32 Pd    0.02102    0.00120    0.02788
 33 Pd    0.00064   -0.01989   -0.04205
 34 Au    0.01101    0.00427   -0.03966
 35 Pd   -0.00861   -0.01197    0.02275
 36 Pd    0.01690   -0.01304   -0.01180
 37 Au   -0.02574    0.02264    0.00662
 38 Au   -0.07057    0.01162    0.04480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320733    0.023980   10.201626    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067765    2.216309   10.172756    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637289    4.018823   10.756001    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820193    1.813203   10.762318    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266152    3.661566   11.636934    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492962    1.459867   11.644046    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943926    3.311781   12.543964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146226    1.108330   12.553835    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692408    2.922641   13.345744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892040    0.709691   13.348533    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385345    2.583034   14.135342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599448    0.350527   14.148710    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074864    2.199135   15.006226    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276328   -0.014037   14.952815    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776619    1.828475   15.832457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573169    4.057548   15.814328    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496047    1.474798   16.605218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289079    3.658228   16.619129    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.261440    1.130440   17.519820    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020118    3.285394   17.547952    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922611    0.705449   18.277177    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684546    2.926852   18.273320    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535776    0.386345   19.075411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365568    2.585687   19.054567    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829376    4.407955   10.133815    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.694000    6.568567    9.971979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.401603    6.237612   10.881343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010384    5.832089   11.661905    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747739    5.513103   12.534708    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496715    5.141418   13.340101    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.159533    4.772444   14.129372    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650500    6.581256   14.996826    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882331    4.398383   14.994498    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360029    6.219600   15.782380    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.107198    5.829864   16.605263    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.817563    5.491725   17.519545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467276    5.122478   18.248117    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.120009    4.750177   19.133048    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.934001    6.987067   19.071038    ( 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 05:26:09  -112.255390  -2.76
iter:   2 05:27:00  -112.244184  -3.19  -2.66
iter:   3 05:27:52  -112.234886c -3.72  -2.77
iter:   4 05:28:43  -112.159888c -4.06  -2.69
iter:   5 05:29:36  -112.140053c -4.66  -2.98
iter:   6 05:30:29  -112.137985c -4.78  -3.35
iter:   7 05:31:19  -112.137360c -5.18  -3.50
iter:   8 05:32:11  -112.137105c -5.56  -3.61
iter:   9 05:33:04  -112.136932c -5.53  -3.74
iter:  10 05:33:56  -112.136956c -5.94  -3.99
iter:  11 05:34:48  -112.136942c -6.37  -4.09c
iter:  12 05:35:40  -112.137120c -6.34  -4.17c
iter:  13 05:36:32  -112.136812c -6.34  -3.87
iter:  14 05:37:25  -112.136764c -6.81  -4.48c
iter:  15 05:38:14  -112.136765c -7.22  -4.53c
iter:  16 05:39:07  -112.136761c -7.42c -4.57c

Converged after 16 iterations.

Dipole moment: (-2.343031, -1.382326, 0.065595) |e|*Ang

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

Kinetic:       -200.669759
Potential:      +36.411847
External:        +0.000000
XC:             +55.718245
Entropy (-ST):   -2.076140
Local:           -2.559023
--------------------------
Free energy:   -113.174831
Extrapolated:  -112.136761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47032    1.49892
  0   288     -0.45357    1.43341
  0   289     -0.42614    1.31578
  0   290     -0.39187    1.15435

  1   287     -0.44124    1.38204
  1   288     -0.43338    1.34800
  1   289     -0.39004    1.14545
  1   290     -0.36988    1.04564


Fermi level: -0.36075

No gap

Forces in eV/Ang:
  0 Pd    0.01275   -0.00719   -0.01725
  1 Pd    0.02274   -0.01833   -0.00128
  2 Au   -0.01337    0.00123   -0.03245
  3 Au   -0.01242    0.00813   -0.01883
  4 Pd    0.00161   -0.00459    0.03059
  5 Pd    0.02741   -0.01537    0.01441
  6 Pd   -0.02333    0.00444    0.02066
  7 Pd   -0.00620   -0.00516    0.01764
  8 Au   -0.00403    0.01854    0.00196
  9 Pd   -0.00823    0.02099    0.01069
 10 Pd   -0.00446    0.00360    0.01261
 11 Pd   -0.03166    0.01094   -0.01949
 12 Au    0.00822   -0.01123    0.04876
 13 Pd    0.01234   -0.01909    0.01460
 14 Pd    0.01917   -0.00197   -0.01186
 15 Pd    0.01109   -0.02383   -0.01795
 16 Au    0.00382    0.01021   -0.01090
 17 Pd   -0.00765    0.00941    0.01197
 18 Pd   -0.02824   -0.01005    0.00308
 19 Pd   -0.00781    0.01073    0.01214
 20 Pd   -0.00264    0.00612   -0.01501
 21 Pd    0.02041   -0.01479   -0.02046
 22 Pd    0.01105   -0.01167   -0.02591
 23 Pd   -0.00177    0.00110    0.00815
 24 Pd    0.01176    0.00583   -0.01582
 25 Au   -0.01157    0.02168    0.00774
 26 Pd   -0.00336   -0.00303   -0.02865
 27 Pd    0.02567    0.01930    0.04098
 28 Pd   -0.01000    0.00525    0.01379
 29 Pd   -0.00871    0.01854   -0.02910
 30 Pd   -0.01111   -0.00705    0.01261
 31 Pd    0.02603   -0.00698    0.00400
 32 Pd    0.02517   -0.00855    0.01643
 33 Pd   -0.00452   -0.01141   -0.02560
 34 Au    0.00170    0.00173   -0.00617
 35 Pd   -0.01455    0.00301   -0.00417
 36 Pd    0.00075    0.00056   -0.02005
 37 Au   -0.00850    0.00525   -0.00109
 38 Au   -0.03235    0.00551    0.03904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324671    0.023771   10.202803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071357    2.213770   10.176192    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635152    4.018232   10.747174    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819938    1.814629   10.756195    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264482    3.660865   11.638507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495110    1.459465   11.643991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941677    3.311519   12.549347    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145890    1.107508   12.559508    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691436    2.925142   13.341604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890440    0.712679   13.347630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384594    2.584420   14.135745    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595361    0.352983   14.145223    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075925    2.197910   15.015039    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277353   -0.016600   14.955204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778933    1.827773   15.831866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574369    4.054383   15.812040    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498243    1.474687   16.602840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289462    3.659962   16.620381    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.259657    1.129851   17.522734    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020353    3.287879   17.554398    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923414    0.705324   18.276263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687845    2.924478   18.271417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537090    0.384237   19.070834    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363872    2.586018   19.054798    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831225    4.408815   10.134423    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.694843    6.570550    9.970558    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400069    6.238168   10.875801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011093    5.833449   11.667180    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747405    5.513398   12.534867    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494102    5.143411   13.333649    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157660    4.771346   14.130466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653175    6.580003   14.998292    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885970    4.396639   14.998232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360331    6.217876   15.778130    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108447    5.830056   16.604659    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816057    5.492090   17.522511    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467794    5.122038   18.245282    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.116744    4.752086   19.133942    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925847    6.988432   19.075725    ( 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 05:40:25  -112.155519  -3.41
iter:   2 05:41:15  -112.345770  -3.77  -3.10
iter:   3 05:42:06  -112.144767c -4.09  -2.54
iter:   4 05:42:57  -112.142275c -4.96  -3.36
iter:   5 05:43:49  -112.141297c -5.41  -3.53
iter:   6 05:44:40  -112.140708c -5.44  -3.65
iter:   7 05:45:30  -112.140551c -5.80  -3.84
iter:   8 05:46:22  -112.140594c -6.06  -3.95
iter:   9 05:47:13  -112.140746c -6.15  -3.93
iter:  10 05:48:04  -112.140518c -6.36  -3.96
iter:  11 05:48:54  -112.140494c -6.76  -4.25c
iter:  12 05:49:44  -112.140515c -6.99  -4.30c
iter:  13 05:50:36  -112.140487c -7.06  -4.40c
iter:  14 05:51:27  -112.140459c -7.19  -4.59c
iter:  15 05:52:17  -112.140468c -7.37  -4.69c
iter:  16 05:53:09  -112.140443c -7.80c -4.63c

Converged after 16 iterations.

Dipole moment: (-2.329131, -1.311981, 0.059158) |e|*Ang

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

Kinetic:       -200.902178
Potential:      +36.608844
External:        +0.000000
XC:             +55.757231
Entropy (-ST):   -2.075406
Local:           -2.566637
--------------------------
Free energy:   -113.178146
Extrapolated:  -112.140443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47178    1.49818
  0   288     -0.45530    1.43376
  0   289     -0.42800    1.31674
  0   290     -0.39418    1.15757

  1   287     -0.44249    1.38033
  1   288     -0.43508    1.34821
  1   289     -0.39147    1.14436
  1   290     -0.37158    1.04588


Fermi level: -0.36240

No gap

Forces in eV/Ang:
  0 Pd    0.00230   -0.00814   -0.00642
  1 Pd    0.00389   -0.00197    0.00406
  2 Au    0.01041   -0.00121   -0.01612
  3 Au    0.00586   -0.00140   -0.00140
  4 Pd    0.00369    0.00107    0.01204
  5 Pd    0.01066   -0.00638    0.00451
  6 Pd   -0.01916    0.00657    0.00584
  7 Pd   -0.00260    0.00400    0.00455
  8 Au    0.00352    0.00909   -0.00143
  9 Pd   -0.00670    0.01711    0.00427
 10 Pd   -0.00202   -0.00225    0.00861
 11 Pd   -0.00981    0.00083   -0.01328
 12 Au    0.00082   -0.00323    0.01950
 13 Pd    0.00231   -0.01121    0.01003
 14 Pd    0.01371    0.00091   -0.00896
 15 Pd    0.00934   -0.00373   -0.01613
 16 Au    0.00038    0.00069   -0.01169
 17 Pd   -0.00579    0.00180    0.01269
 18 Pd   -0.01584   -0.01153    0.01808
 19 Pd   -0.00228   -0.00169    0.00926
 20 Pd   -0.00563    0.00294   -0.01606
 21 Pd    0.00506   -0.00443   -0.01953
 22 Pd   -0.00438   -0.00584   -0.02528
 23 Pd    0.00353    0.00302    0.00520
 24 Pd   -0.00545    0.00852   -0.00798
 25 Au   -0.00850    0.01032    0.01115
 26 Pd    0.00891   -0.00515   -0.02248
 27 Pd    0.01421    0.00982    0.01740
 28 Pd   -0.00726    0.00368    0.01024
 29 Pd   -0.00157    0.00957   -0.02319
 30 Pd   -0.00744   -0.00036    0.01238
 31 Pd    0.01504   -0.01008    0.00232
 32 Pd    0.00854   -0.00537    0.00946
 33 Pd   -0.00300   -0.00500   -0.02266
 34 Au    0.00105   -0.00373    0.00199
 35 Pd   -0.00463    0.00308   -0.00638
 36 Pd   -0.00976    0.00456   -0.01995
 37 Au   -0.00145   -0.00466    0.00219
 38 Au   -0.00778    0.00175    0.02718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328287    0.023579   10.203883    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074655    2.211439   10.179347    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633189    4.017690   10.739069    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819703    1.815938   10.750573    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262948    3.660221   11.639951    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497083    1.459096   11.643942    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939612    3.311278   12.554291    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145582    1.106754   12.564718    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690544    2.927438   13.337803    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888971    0.715423   13.346800    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383904    2.585693   14.136115    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591607    0.355239   14.142020    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076898    2.196785   15.023131    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278295   -0.018954   14.957397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781057    1.827128   15.831323    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575471    4.051476   15.809939    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500261    1.474585   16.600657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289814    3.661554   16.621530    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.258020    1.129310   17.525409    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020568    3.290160   17.560316    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924151    0.705210   18.275423    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690874    2.922299   18.269670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538296    0.382302   19.066631    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362314    2.586322   19.055011    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.832923    4.409604   10.134980    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695617    6.572370    9.969253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398660    6.238678   10.870712    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011744    5.834697   11.672024    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747098    5.513670   12.535013    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491704    5.145241   13.327724    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155939    4.770337   14.131471    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655632    6.578852   14.999638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889312    4.395037   15.001661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360608    6.216294   15.774226    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.109594    5.830232   16.604104    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814674    5.492425   17.525235    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468270    5.121634   18.242679    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.113745    4.753838   19.134762    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918360    6.989685   19.080029    ( 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 05:54:27  -112.213319  -3.46
iter:   2 05:55:19  -113.635465  -3.00  -2.77
iter:   3 05:56:10  -112.151942  -3.39  -2.13
iter:   4 05:57:02  -112.143549  -4.43  -3.21
iter:   5 05:57:54  -112.142758c -5.17  -3.54
iter:   6 05:58:44  -112.142109c -5.47  -3.64
iter:   7 05:59:35  -112.141824c -5.79  -3.82
iter:   8 06:00:25  -112.141732c -6.13  -3.97
iter:   9 06:01:16  -112.141838c -6.28  -4.14c
iter:  10 06:02:08  -112.141778c -6.54  -4.18c
iter:  11 06:02:57  -112.141783c -6.71  -4.09c
iter:  12 06:03:50  -112.141752c -7.13  -4.40c
iter:  13 06:04:41  -112.141750c -7.15  -4.43c
iter:  14 06:05:33  -112.141712c -7.23  -4.64c
iter:  15 06:06:22  -112.141687c -7.57c -4.78c

Converged after 15 iterations.

Dipole moment: (-2.314190, -1.246250, 0.051932) |e|*Ang

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

Kinetic:       -200.942298
Potential:      +36.629418
External:        +0.000000
XC:             +55.771844
Entropy (-ST):   -2.074704
Local:           -2.563299
--------------------------
Free energy:   -113.179039
Extrapolated:  -112.141687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47283    1.49773
  0   288     -0.45652    1.43395
  0   289     -0.42944    1.31794
  0   290     -0.39598    1.16064

  1   287     -0.44338    1.37915
  1   288     -0.43613    1.34768
  1   289     -0.39234    1.14285
  1   290     -0.37274    1.04579


Fermi level: -0.36357

No gap

Forces in eV/Ang:
  0 Pd   -0.01461   -0.00758    0.00449
  1 Pd   -0.01584    0.01675    0.00930
  2 Au    0.03137   -0.00393   -0.00066
  3 Au    0.02460   -0.00767    0.01521
  4 Pd    0.00838    0.00727    0.00101
  5 Pd   -0.00446   -0.00146   -0.00201
  6 Pd   -0.01377    0.01188   -0.01152
  7 Pd   -0.00224    0.01420   -0.01182
  8 Au    0.00920    0.00150   -0.00141
  9 Pd   -0.00441    0.01047    0.00570
 10 Pd    0.00400   -0.00895    0.00731
 11 Pd    0.01301   -0.01224   -0.00279
 12 Au   -0.00548    0.00383   -0.00371
 13 Pd   -0.00429   -0.00225    0.00528
 14 Pd    0.00331    0.00460   -0.00571
 15 Pd    0.00897    0.01733   -0.01038
 16 Au   -0.00208   -0.00683   -0.00990
 17 Pd   -0.00611   -0.00857    0.01357
 18 Pd   -0.00500   -0.01005    0.02473
 19 Pd    0.00195   -0.01776   -0.00252
 20 Pd   -0.00773    0.00265   -0.01866
 21 Pd   -0.01184    0.00792   -0.01785
 22 Pd   -0.01777    0.00178   -0.01986
 23 Pd    0.00971    0.00440    0.00615
 24 Pd   -0.02121    0.00728    0.00090
 25 Au   -0.00300   -0.00266    0.01714
 26 Pd    0.02283   -0.00715   -0.00823
 27 Pd    0.00463    0.00312   -0.00493
 28 Pd   -0.00697    0.00248    0.01248
 29 Pd    0.00912    0.00157   -0.00716
 30 Pd   -0.00293    0.00549    0.01203
 31 Pd    0.00275   -0.00896   -0.00162
 32 Pd   -0.00977   -0.00097    0.00025
 33 Pd   -0.00303    0.00198   -0.01406
 34 Au   -0.00122   -0.01041    0.01066
 35 Pd    0.00734    0.00101   -0.01079
 36 Pd   -0.02087    0.00777   -0.01907
 37 Au    0.00292   -0.01226    0.00761
 38 Au    0.01280   -0.00112    0.01907

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.936    21.936   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.515   112.515   1.5% ||
Hamiltonian:                                17.207     0.083   0.0% |
 Atomic:                                     3.209     1.985   0.0% |
  XC Correction:                             1.224     1.224   0.0% |
 Calculate atomic Hamiltonians:              8.457     8.457   0.1% |
 Communicate:                                0.168     0.168   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.232     5.232   0.1% |
LCAO initialization:                        63.089     0.403   0.0% |
 LCAO eigensolver:                           5.298     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.387     0.387   0.0% |
  Orbital Layouts:                           0.343     0.343   0.0% |
  Potential matrix:                          4.449     4.449   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              55.964    55.964   0.7% |
 Set positions (LCAO WFS):                   1.424     0.355   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.667     0.667   0.0% |
  ST tci:                                    0.307     0.307   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.422     0.422   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                                7488.254   223.426   2.9% ||
 Davidson:                                6409.545  1348.987  17.4% |------|
  Apply H:                                 508.147   497.947   6.4% |--|
   HMM T:                                   10.200    10.200   0.1% |
  Subspace diag:                          1034.907     0.039   0.0% |
   calc_h_matrix:                          710.723   193.199   2.5% ||
    Apply H:                               517.524   507.014   6.5% |--|
     HMM T:                                 10.510    10.510   0.1% |
   diagonalize:                             18.992    18.992   0.2% |
   rotate_psi:                             305.153   305.153   3.9% |-|
  calc. matrices:                         2254.108  1232.969  15.9% |-----|
   Apply H:                               1021.138  1000.644  12.9% |----|
    HMM T:                                  20.494    20.494   0.3% |
  diagonalize:                             631.540   631.540   8.2% |--|
  rotate_psi:                              631.856   631.856   8.2% |--|
 Density:                                  483.171     0.007   0.0% |
  Atomic density matrices:                   1.673     1.673   0.0% |
  Mix:                                     192.989   192.989   2.5% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          288.370   288.362   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              344.088     1.720   0.0% |
  Atomic:                                   67.023    43.452   0.6% |
   XC Correction:                           23.570    23.570   0.3% |
  Calculate atomic Hamiltonians:           166.269   166.269   2.1% ||
  Communicate:                               4.832     4.832   0.1% |
  Poisson:                                   1.073     1.073   0.0% |
  XC 3D grid:                              103.171   103.171   1.3% ||
 Orthonormalize:                            28.024     0.004   0.0% |
  calc_s_matrix:                             4.690     4.690   0.1% |
  inverse-cholesky:                          0.448     0.448   0.0% |
  projections:                              15.350    15.350   0.2% |
  rotate_psi_s:                              7.532     7.532   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.091    42.091   0.5% |
-------------------------------------------------------------------
Total:                                              7745.564 100.0%

Memory usage: 933.89 MiB
Date: Mon Mar 27 06:06:40 2023
