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

User:   lacmarco@node057.cluster
Date:   Sat Mar 25 05:31:03 2023
Arch:   x86_64
Pid:    90448
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: -7870601.771367

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: 172.12 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Au    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:32:44  -142.368493
iter:   2 05:33:31  -133.287824  -1.29  -1.20
iter:   3 05:34:18  -131.042017  -1.58  -1.26
iter:   4 05:35:06  -164.558685  -0.83  -1.28
iter:   5 05:35:54  -128.788269  -0.69  -1.22
iter:   6 05:36:41  -116.820548  -1.66  -1.66
iter:   7 05:37:28  -112.593620  -1.68  -1.79
iter:   8 05:38:16  -112.291386  -2.34  -1.80
iter:   9 05:39:03  -110.522405  -2.04  -1.88
iter:  10 05:39:52  -109.872116  -2.36  -2.00
iter:  11 05:40:46  -109.756644  -3.10  -2.12
iter:  12 05:41:49  -109.597415c -3.13  -2.14
iter:  13 05:42:47  -109.580808c -3.21  -2.21
iter:  14 05:43:39  -109.602819c -3.07  -2.26
iter:  15 05:44:30  -109.446943c -3.54  -2.29
iter:  16 05:45:21  -109.373413c -3.07  -2.44
iter:  17 05:46:11  -109.368382c -3.60  -2.69
iter:  18 05:47:07  -109.363257c -4.12  -2.82
iter:  19 05:48:06  -109.377057c -4.04  -2.91
iter:  20 05:49:06  -109.358764c -4.51  -2.85
iter:  21 05:49:57  -109.357710c -5.08  -3.11
iter:  22 05:51:07  -109.357009c -4.94  -3.16
iter:  23 05:52:08  -109.356746c -4.97  -3.26
iter:  24 05:52:59  -109.356323c -5.46  -3.35
iter:  25 05:53:50  -109.356730c -5.29  -3.41
iter:  26 05:54:41  -109.358721c -5.48  -3.38
iter:  27 05:55:33  -109.355672c -5.37  -3.39
iter:  28 05:56:24  -109.355509c -5.75  -3.64
iter:  29 05:57:15  -109.355488c -6.18  -3.81
iter:  30 05:58:14  -109.355339c -5.92  -3.79
iter:  31 05:59:06  -109.355372c -6.36  -4.14c
iter:  32 06:00:07  -109.355882c -6.43  -4.22c
iter:  33 06:01:01  -109.355436c -7.10  -4.03c
iter:  34 06:02:10  -109.355552c -7.05  -4.37c
iter:  35 06:03:01  -109.355573c -7.29  -4.52c
iter:  36 06:03:59  -109.355548c -8.04c -4.61c

Converged after 36 iterations.

Dipole moment: (-0.961851, -0.217353, 0.053878) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.753225
Potential:      +22.205713
External:        +0.000000
XC:             +59.182492
Entropy (-ST):   -2.172742
Local:           -2.904158
--------------------------
Free energy:   -110.441919
Extrapolated:  -109.355548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54405    1.47014
  0   285     -0.51791    1.36234
  0   286     -0.49912    1.27807
  0   287     -0.47056    1.14183

  1   284     -0.52341    1.38597
  1   285     -0.50828    1.31980
  1   286     -0.48077    1.19147
  1   287     -0.45608    1.07027


Fermi level: -0.44200

No gap

Forces in eV/Ang:
  0 Pd    0.17432   -0.01089    0.55724
  1 Au    0.16194   -0.09547   -0.15332
  2 Au   -0.01324    0.07725   -0.65017
  3 Pd    0.00772   -0.13524   -0.01175
  4 Au    0.02740    0.09231   -0.44474
  5 Pd   -0.03070   -0.35635   -0.26195
  6 Pd   -0.05958    0.11188    0.12100
  7 Pd   -0.09783   -0.19612    0.15026
  8 Au   -0.01681   -0.07090    0.03146
  9 Pd   -0.11393   -0.21792   -0.04487
 10 Pd    0.08706   -0.16618    0.17676
 11 Pd    0.20122   -0.24777    0.00058
 12 Pd   -0.06286   -0.08587   -0.20245
 13 Pd   -0.03018   -0.04054    0.02070
 14 Au   -0.12353   -0.04959    0.19373
 15 Pd   -0.01829    0.23725    0.04299
 16 Pd    0.21658   -0.08545   -0.02380
 17 Au    0.07334   -0.05765    0.11009
 18 Pd    0.11234   -0.16171    0.23983
 19 Pd    0.10127    0.05819    0.36363
 20 Pd   -0.24095   -0.09130    0.00950
 21 Pd   -0.02494    0.12110    0.00336
 22 Au    0.10307    0.09481    0.30392
 23 Pd   -0.06901    0.04894   -0.30173
 24 Pd   -0.05796    0.12493    0.16073
 25 Pd   -0.02211   -0.05941    0.09810
 26 Pd    0.00695    0.28721   -0.01472
 27 Pd   -0.01946    0.10157   -0.20661
 28 Pd   -0.21125    0.27605    0.10851
 29 Pd    0.08581    0.29161    0.24151
 30 Pd    0.11596    0.14878   -0.01461
 31 Pd   -0.15237   -0.09450   -0.01259
 32 Pd   -0.15914    0.28276    0.00041
 33 Pd   -0.06905   -0.09924   -0.20209
 34 Pd    0.33116    0.09837    0.14963
 35 Pd    0.07915   -0.01554   -0.06463
 36 Pd   -0.13093   -0.02394   -0.01473
 37 Pd   -0.16158   -0.08777   -0.42710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297081   -0.001089   10.124738    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090676    2.188665   10.053682    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586076    4.037780   10.823222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793339    1.818319   10.887064    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282389    3.672918   11.662990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481746    1.429839   11.681270    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965940    3.308506   12.538790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167282    1.079494   12.541715    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688303    2.923859   13.349061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883758    0.710945   13.341428    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390939    2.547963   14.182816    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607522    0.341592   14.165198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068195    2.189625   14.964121    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276630   -0.004054   14.986435    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780214    1.826884   15.822964    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585571    4.053781   15.807890    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506474    1.456930   16.620436    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286983    3.657922   16.633825    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188299    1.082935   17.466024    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982025    3.303137   17.478404    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871057    0.723607   18.262216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687489    2.943060   18.261602    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.597707    0.375850   19.110884    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375331    2.569475   19.050318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863518    4.408917   10.085087    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661936    6.588695   10.078824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382928    6.256988   10.886767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072535    5.872055   11.686803    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745605    5.523135   12.537541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493397    5.158322   13.370066    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188661    4.777671   14.163680    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648910    6.585186   14.983107    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853400    4.424700   14.984406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375328    6.218343   15.783381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107597    5.871735   16.637779    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774645    5.493976   17.435578    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471723    5.126767   18.259793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160907    4.754016   19.037782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:05:23  -111.627215  -1.60
iter:   2 06:06:16  -116.068494  -1.95  -2.06
iter:   3 06:07:06  -110.543444  -2.26  -1.83
iter:   4 06:07:58  -109.689716  -3.00  -2.22
iter:   5 06:08:51  -109.658842  -3.23  -2.61
iter:   6 06:09:44  -109.612201c -3.61  -2.63
iter:   7 06:10:37  -109.577114c -3.67  -2.74
iter:   8 06:11:42  -109.572113c -3.85  -2.93
iter:   9 06:12:36  -109.574347c -4.48  -3.07
iter:  10 06:13:27  -109.572896c -4.69  -3.11
iter:  11 06:14:24  -109.567087c -4.76  -3.10
iter:  12 06:15:18  -109.567083c -5.07  -3.37
iter:  13 06:16:10  -109.566796c -5.24  -3.46
iter:  14 06:17:06  -109.566719c -5.33  -3.66
iter:  15 06:17:59  -109.566668c -5.59  -3.83
iter:  16 06:18:52  -109.567197c -5.96  -3.89
iter:  17 06:19:45  -109.566593c -6.21  -3.83
iter:  18 06:20:36  -109.566565c -6.46  -3.89
iter:  19 06:21:42  -109.566481c -6.46  -4.08c
iter:  20 06:22:31  -109.566415c -6.74  -4.19c
iter:  21 06:23:21  -109.566414c -7.03  -4.27c
iter:  22 06:24:11  -109.566493c -6.90  -4.35c
iter:  23 06:25:01  -109.566396c -7.01  -4.42c
iter:  24 06:25:50  -109.566499c -7.11  -4.21c
iter:  25 06:26:36  -109.566506c -7.64c -4.63c

Converged after 25 iterations.

Dipole moment: (-1.281708, -0.195076, 0.053044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.546768
Potential:      +24.285292
External:        +0.000000
XC:             +59.701149
Entropy (-ST):   -2.167585
Local:           -2.922387
--------------------------
Free energy:   -110.650299
Extrapolated:  -109.566506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55547    1.47129
  0   285     -0.52565    1.34751
  0   286     -0.50600    1.25834
  0   287     -0.47709    1.11923

  1   284     -0.53077    1.36979
  1   285     -0.51243    1.28812
  1   286     -0.49288    1.19620
  1   287     -0.46488    1.05870


Fermi level: -0.45313

No gap

Forces in eV/Ang:
  0 Pd    0.15076    0.00359    0.27322
  1 Au    0.15088   -0.06810   -0.01357
  2 Au    0.02776   -0.01655   -0.16598
  3 Pd    0.00447    0.01648    0.01600
  4 Au   -0.11357   -0.00363   -0.18536
  5 Pd   -0.05349    0.04931   -0.12740
  6 Pd   -0.05561    0.00314    0.01733
  7 Pd   -0.05443    0.12252    0.03599
  8 Au    0.08958    0.02659   -0.06517
  9 Pd    0.00523   -0.00075    0.02933
 10 Pd   -0.00963    0.04451   -0.07401
 11 Pd    0.06081    0.02635    0.00308
 12 Pd    0.01214   -0.00073    0.00072
 13 Pd   -0.02610    0.01713    0.06633
 14 Au   -0.02407    0.03045    0.02019
 15 Pd   -0.02993   -0.02589   -0.02466
 16 Pd   -0.00297   -0.08121    0.01307
 17 Au    0.13447   -0.00702   -0.14558
 18 Pd    0.10052   -0.01526    0.12882
 19 Pd    0.05431   -0.00053    0.17458
 20 Pd   -0.02889   -0.06994    0.04804
 21 Pd   -0.00903   -0.00829   -0.00564
 22 Au   -0.03081    0.04340    0.04389
 23 Pd   -0.07675    0.01028   -0.15042
 24 Pd   -0.04093   -0.00950    0.14486
 25 Pd    0.01841   -0.00651    0.03690
 26 Pd   -0.04723    0.07721   -0.00797
 27 Pd   -0.10284   -0.06486   -0.05642
 28 Pd   -0.00201   -0.05799    0.03831
 29 Pd   -0.00716   -0.09529   -0.10960
 30 Pd    0.00377   -0.02866   -0.01924
 31 Pd   -0.08874    0.02770   -0.00370
 32 Pd   -0.05217   -0.03117    0.04536
 33 Pd    0.08635    0.02308    0.09899
 34 Pd    0.08071    0.06293    0.12877
 35 Pd    0.04918   -0.03759    0.03419
 36 Pd   -0.05223    0.07020   -0.03061
 37 Pd   -0.12018   -0.02150   -0.21434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320029   -0.000883   10.171786    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113358    2.177921   10.048503    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589277    4.037442   10.787591    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794077    1.817337   10.888814    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268692    3.674548   11.629563    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474309    1.427994   11.659284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957582    3.311433   12.543712    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158208    1.090503   12.549652    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699215    2.925607   13.341558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881839    0.705920   13.344110    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391694    2.549815   14.177485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619740    0.339309   14.165599    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068303    2.187592   14.959632    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272658   -0.002812   14.995265    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774386    1.829601   15.829892    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581384    4.055884   15.805753    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510999    1.444759   16.621545    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305593    3.655733   16.617964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203511    1.077354   17.487689    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991161    3.304387   17.508637    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.861964    0.712725   18.268487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685787    2.944754   18.260968    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.596155    0.383466   19.123292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364095    2.571879   19.024530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857046    4.410546   10.106983    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663756    6.586531   10.085695    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377132    6.273218   10.885429    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059131    5.866177   11.675017    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740572    5.522069   12.544825    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494436    5.152906   13.361713    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191759    4.777424   14.160924    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634276    6.586541   14.982355    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843222    4.427167   14.990134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384651    6.219007   15.791287    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125263    5.881894   16.657396    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782636    5.488885   17.438426    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462177    5.135075   18.255601    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142103    4.749320   19.001101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:27:49  -110.182701  -2.08
iter:   2 06:28:39  -110.927639  -2.41  -2.32
iter:   3 06:29:29  -110.538003  -2.74  -2.20
iter:   4 06:30:18  -109.661397  -3.36  -2.23
iter:   5 06:31:09  -109.654207  -3.95  -2.95
iter:   6 06:32:14  -109.645995c -4.35  -2.99
iter:   7 06:33:06  -109.642960c -4.30  -3.13
iter:   8 06:33:57  -109.642383c -4.70  -3.31
iter:   9 06:34:49  -109.642824c -5.06  -3.43
iter:  10 06:35:41  -109.642211c -5.11  -3.48
iter:  11 06:36:33  -109.642286c -5.30  -3.49
iter:  12 06:37:34  -109.641544c -5.55  -3.64
iter:  13 06:38:24  -109.641429c -5.89  -3.77
iter:  14 06:39:15  -109.641248c -5.90  -3.90
iter:  15 06:40:06  -109.641290c -6.20  -4.07c
iter:  16 06:40:56  -109.641131c -6.44  -4.15c
iter:  17 06:41:47  -109.641277c -6.64  -4.19c
iter:  18 06:42:39  -109.641156c -6.77  -4.18c
iter:  19 06:43:30  -109.641152c -7.07  -4.35c
iter:  20 06:44:17  -109.641134c -7.14  -4.46c
iter:  21 06:45:06  -109.641136c -7.34  -4.64c
iter:  22 06:45:57  -109.641111c -7.59c -4.81c

Converged after 22 iterations.

Dipole moment: (-1.203619, -0.233613, 0.058688) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.062513
Potential:      +24.625642
External:        +0.000000
XC:             +59.776472
Entropy (-ST):   -2.154777
Local:           -2.903323
--------------------------
Free energy:   -110.718499
Extrapolated:  -109.641111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56496    1.46689
  0   285     -0.53588    1.34582
  0   286     -0.51209    1.23713
  0   287     -0.48386    1.10025

  1   284     -0.54160    1.37075
  1   285     -0.51633    1.25704
  1   286     -0.50369    1.19712
  1   287     -0.47485    1.05546


Fermi level: -0.46374

No gap

Forces in eV/Ang:
  0 Pd    0.09457   -0.00120    0.07071
  1 Au    0.08192   -0.02016    0.01514
  2 Au   -0.00904   -0.02188   -0.07749
  3 Pd    0.01781    0.05183    0.01724
  4 Au   -0.03340   -0.03278   -0.12108
  5 Pd   -0.03466    0.08606   -0.06175
  6 Pd   -0.03550   -0.02967    0.01008
  7 Pd   -0.01294    0.09579    0.06358
  8 Au   -0.00362    0.00683   -0.03940
  9 Pd    0.03064    0.05808    0.06007
 10 Pd   -0.02340    0.04976   -0.07712
 11 Pd   -0.03200    0.05936    0.00062
 12 Pd    0.03322   -0.01156    0.05661
 13 Pd   -0.00865    0.01485    0.02777
 14 Au    0.00981   -0.00306   -0.03621
 15 Pd    0.02817   -0.05196   -0.03896
 16 Pd   -0.01552    0.00857   -0.01623
 17 Au    0.02012   -0.04676   -0.16511
 18 Pd    0.03619    0.05814    0.07003
 19 Pd    0.03440   -0.02989    0.08456
 20 Pd    0.04949   -0.01510    0.03699
 21 Pd   -0.00212   -0.03516    0.00084
 22 Au   -0.05951    0.03364    0.01331
 23 Pd   -0.04657    0.02348   -0.09414
 24 Pd    0.00038   -0.03981    0.07498
 25 Pd    0.03986   -0.00719    0.04349
 26 Pd   -0.03980   -0.00157   -0.01398
 27 Pd   -0.10139   -0.04925    0.06038
 28 Pd    0.00261   -0.05141    0.01185
 29 Pd    0.00559   -0.04417   -0.07929
 30 Pd   -0.03277   -0.01175   -0.05273
 31 Pd    0.02914    0.00874    0.00125
 32 Pd   -0.00425   -0.09099    0.04251
 33 Pd    0.02742    0.01502    0.03363
 34 Pd    0.03209    0.03603    0.06406
 35 Pd    0.01506   -0.03766    0.05255
 36 Pd   -0.00151    0.01642   -0.04733
 37 Pd   -0.09192    0.00560   -0.03954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347073   -0.001207   10.210164    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.137966    2.169055   10.046471    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588646    4.035042   10.750413    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797461    1.823256   10.892108    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258776    3.671280   11.589537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465333    1.435379   11.636508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947625    3.309494   12.549303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151095    1.106910   12.565798    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702135    2.926092   13.332881    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884259    0.709984   13.354320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389598    2.555826   14.165856    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.622273    0.344013   14.165854    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072783    2.183397   14.963915    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269270   -0.000614   15.003394    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771767    1.829149   15.829730    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584311    4.052169   15.799242    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513874    1.440390   16.618785    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316815    3.646087   16.586684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216937    1.082242   17.511344    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001956    3.300858   17.539960    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862747    0.704734   18.277061    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684387    2.941627   18.260947    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587481    0.393483   19.135337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351102    2.577539   18.994273    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853798    4.406684   10.130129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670682    6.583498   10.097162    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368547    6.283809   10.882351    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037073    5.857678   11.677297    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735449    5.518030   12.551318    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497278    5.148836   13.349821    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189432    4.778039   14.150851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631292    6.586785   14.982075    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836080    4.417851   14.999282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391282    6.219977   15.796073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142792    5.893269   16.677712    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789387    5.480503   17.447077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456223    5.140315   18.245927    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117184    4.747035   18.973926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:14  -110.017963  -2.09
iter:   2 06:48:05  -111.987464  -2.48  -2.44
iter:   3 06:48:56  -109.957224  -2.79  -2.06
iter:   4 06:49:56  -109.695185  -3.53  -2.52
iter:   5 06:50:47  -109.696724c -4.01  -3.02
iter:   6 06:51:38  -109.693073c -4.27  -3.02
iter:   7 06:52:30  -109.687180c -4.41  -3.13
iter:   8 06:53:21  -109.686230c -4.74  -3.35
iter:   9 06:54:17  -109.686067c -5.05  -3.50
iter:  10 06:55:12  -109.686487c -5.18  -3.50
iter:  11 06:56:04  -109.685143c -5.48  -3.58
iter:  12 06:56:55  -109.685166c -5.65  -3.74
iter:  13 06:57:59  -109.685033c -5.89  -3.88
iter:  14 06:58:50  -109.684985c -6.00  -4.04c
iter:  15 06:59:39  -109.684889c -6.43  -4.11c
iter:  16 07:00:36  -109.684884c -6.66  -4.17c
iter:  17 07:01:26  -109.684957c -6.77  -4.22c
iter:  18 07:02:11  -109.684853c -6.90  -4.25c
iter:  19 07:03:01  -109.684909c -7.13  -4.28c
iter:  20 07:03:49  -109.684923c -7.32  -4.44c
iter:  21 07:04:39  -109.684920c -7.22  -4.54c
iter:  22 07:05:30  -109.684937c -7.46c -4.60c

Converged after 22 iterations.

Dipole moment: (-1.395737, -0.122982, 0.044397) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.276495
Potential:      +24.740436
External:        +0.000000
XC:             +59.806253
Entropy (-ST):   -2.137206
Local:           -2.886527
--------------------------
Free energy:   -110.753540
Extrapolated:  -109.684937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57288    1.45437
  0   285     -0.54690    1.34547
  0   286     -0.51888    1.21669
  0   287     -0.49337    1.09238

  1   284     -0.55503    1.38072
  1   285     -0.52027    1.22331
  1   286     -0.51318    1.18935
  1   287     -0.48635    1.05747


Fermi level: -0.47485

No gap

Forces in eV/Ang:
  0 Pd    0.02260   -0.00695   -0.03356
  1 Au    0.00079   -0.01204    0.01518
  2 Au    0.00082   -0.01715    0.00667
  3 Pd    0.01860    0.02477   -0.00064
  4 Au    0.00298   -0.04032   -0.05684
  5 Pd    0.02029    0.03694    0.00624
  6 Pd   -0.02514   -0.02347    0.01914
  7 Pd    0.00959    0.00055    0.02978
  8 Au   -0.02552    0.04958   -0.01910
  9 Pd    0.00138    0.02514    0.02303
 10 Pd   -0.02755    0.02012   -0.09716
 11 Pd   -0.04908    0.05676   -0.01018
 12 Pd    0.01788   -0.01656    0.06735
 13 Pd    0.01501   -0.01381    0.02840
 14 Au    0.04325   -0.01028    0.00580
 15 Pd    0.01438   -0.03091   -0.03886
 16 Pd   -0.03444    0.01003   -0.02799
 17 Au    0.01227    0.02378   -0.04038
 18 Pd   -0.00230    0.04360    0.00819
 19 Pd   -0.03303   -0.00977    0.00423
 20 Pd    0.06156    0.02151    0.01336
 21 Pd   -0.00043   -0.02753   -0.00560
 22 Au   -0.03269   -0.00021   -0.01796
 23 Pd   -0.00094    0.02646   -0.01103
 24 Pd    0.01169   -0.00653    0.00192
 25 Pd    0.02920    0.01839    0.05285
 26 Pd   -0.01217   -0.04665   -0.00714
 27 Pd   -0.02348    0.02812    0.07430
 28 Pd    0.00696   -0.00715    0.01130
 29 Pd   -0.00722   -0.01365   -0.06682
 30 Pd   -0.02369    0.00965   -0.03301
 31 Pd    0.03856   -0.04726    0.03889
 32 Pd    0.01789   -0.03395    0.03504
 33 Pd    0.02325   -0.00144   -0.00533
 34 Pd   -0.03839   -0.00560   -0.00472
 35 Pd   -0.01187   -0.00644    0.01591
 36 Pd    0.03719   -0.03161   -0.05109
 37 Pd   -0.05311    0.00716    0.03432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355917   -0.002101   10.216844    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.143791    2.165244   10.047164    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588862    4.032837   10.741297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800254    1.826611   10.892604    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256737    3.666367   11.573155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465822    1.439707   11.631557    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942372    3.306947   12.553121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150250    1.109613   12.572718    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700287    2.932039   13.328861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884298    0.712572   13.358621    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386301    2.558767   14.152636    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618267    0.350610   14.164702    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075397    2.180410   14.971679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270193   -0.001975   15.008701    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775777    1.827920   15.831487    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586078    4.048770   15.793610    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511122    1.439786   16.615052    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.321535    3.647225   16.576460    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220075    1.087278   17.518062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000533    3.299444   17.548313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868852    0.705071   18.280399    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683933    2.938355   18.260233    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582495    0.395748   19.136728    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348069    2.581846   18.985776    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854071    4.405830   10.135816    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675251    6.584933   10.105947    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365434    6.281800   10.880909    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030014    5.859670   11.685034    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734561    5.517299   12.554472    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497143    5.147029   13.340153    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186828    4.779688   14.145199    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633926    6.580989   14.986604    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835965    4.413444   15.005234    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395540    6.219711   15.796153    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.143001    5.895287   16.681991    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789770    5.478095   17.450258    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458721    5.137847   18.238052    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105343    4.746955   18.970109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:06:46  -109.725925  -2.87
iter:   2 07:07:40  -109.702170  -3.68  -2.94
iter:   3 07:08:30  -109.705494c -4.30  -3.29
iter:   4 07:09:21  -109.701068c -4.64  -3.18
iter:   5 07:10:12  -109.699232c -4.91  -3.28
iter:   6 07:11:03  -109.698090c -5.11  -3.42
iter:   7 07:11:54  -109.697852c -5.19  -3.56
iter:   8 07:12:45  -109.697766c -5.56  -3.72
iter:   9 07:13:36  -109.697586c -5.83  -3.86
iter:  10 07:14:26  -109.697638c -5.89  -3.96
iter:  11 07:15:14  -109.697502c -6.11  -3.74
iter:  12 07:16:01  -109.697294c -6.47  -4.05c
iter:  13 07:16:47  -109.697231c -6.77  -4.17c
iter:  14 07:17:38  -109.697182c -6.68  -4.26c
iter:  15 07:18:28  -109.697166c -6.85  -4.48c
iter:  16 07:19:17  -109.697138c -7.29  -4.66c
iter:  17 07:20:06  -109.697209c -7.47c -4.57c

Converged after 17 iterations.

Dipole moment: (-1.559977, 0.017341, 0.025956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.747489
Potential:      +24.248743
External:        +0.000000
XC:             +59.743979
Entropy (-ST):   -2.131804
Local:           -2.876541
--------------------------
Free energy:   -110.763111
Extrapolated:  -109.697209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57320    1.44897
  0   285     -0.54916    1.34805
  0   286     -0.51955    1.21187
  0   287     -0.49541    1.09417

  1   284     -0.55775    1.38518
  1   285     -0.52059    1.21684
  1   286     -0.51444    1.18737
  1   287     -0.48821    1.05840


Fermi level: -0.47652

No gap

Forces in eV/Ang:
  0 Pd   -0.00180   -0.00861   -0.01045
  1 Au   -0.00126   -0.00653    0.02305
  2 Au   -0.00789   -0.00843    0.01200
  3 Pd    0.01180    0.00669    0.01603
  4 Au    0.02959   -0.01636   -0.03401
  5 Pd    0.00923   -0.00629    0.00660
  6 Pd   -0.01624   -0.01173    0.01208
  7 Pd    0.01604   -0.01799    0.01700
  8 Au   -0.04044    0.02139   -0.01728
  9 Pd    0.00515    0.02283    0.02043
 10 Pd    0.00408    0.00875   -0.03727
 11 Pd   -0.03430    0.03974   -0.01753
 12 Pd    0.00634   -0.01828    0.04673
 13 Pd    0.00726    0.00364    0.03044
 14 Au    0.00549   -0.00716    0.00383
 15 Pd    0.02310   -0.01718   -0.01970
 16 Pd    0.01050    0.02643   -0.02354
 17 Au   -0.01754   -0.00417   -0.03008
 18 Pd   -0.00761    0.01580   -0.00208
 19 Pd   -0.02064   -0.00351   -0.00255
 20 Pd    0.02432    0.00806    0.00280
 21 Pd   -0.00457   -0.00159   -0.00466
 22 Au   -0.00579    0.00438   -0.01616
 23 Pd   -0.00266    0.00492   -0.00774
 24 Pd    0.00127    0.00302    0.02117
 25 Pd    0.01869    0.01762    0.05311
 26 Pd    0.00631   -0.01586   -0.00179
 27 Pd    0.00825    0.02789    0.03637
 28 Pd   -0.00702    0.00096    0.00891
 29 Pd    0.00872    0.00751   -0.04506
 30 Pd   -0.01731    0.00083   -0.02511
 31 Pd    0.03690   -0.02223    0.04244
 32 Pd   -0.00540   -0.02196    0.03077
 33 Pd    0.00171   -0.00840   -0.02903
 34 Pd   -0.02554    0.00002   -0.00691
 35 Pd   -0.00117    0.00119    0.01037
 36 Pd   -0.00238   -0.02453   -0.05294
 37 Pd   -0.01898    0.00794    0.04199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365104   -0.003030   10.223783    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149842    2.161284   10.047884    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589088    4.030546   10.731827    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803155    1.830097   10.893118    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254619    3.661263   11.556136    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466329    1.444203   11.626414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936915    3.304301   12.557087    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149371    1.112421   12.579907    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698367    2.938216   13.324686    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884339    0.715260   13.363089    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382876    2.561823   14.138904    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614104    0.357462   14.163506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078113    2.177308   14.979745    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271152   -0.003390   15.014215    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779943    1.826644   15.833313    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587915    4.045239   15.787759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508262    1.439158   16.611174    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.326439    3.648408   16.565839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223335    1.092509   17.525042    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999055    3.297975   17.556991    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875194    0.705421   18.283867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683461    2.934956   18.259491    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577316    0.398101   19.138174    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344918    2.586320   18.976949    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854355    4.404943   10.141723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679996    6.586424   10.115073    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362199    6.279714   10.879412    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022681    5.861739   11.693071    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733638    5.516539   12.557748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497003    5.145152   13.330110    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184123    4.781402   14.139326    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636662    6.574969   14.991309    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835845    4.408865   15.011417    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399964    6.219436   15.796235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.143219    5.897384   16.686435    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790169    5.475594   17.453562    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461316    5.135283   18.229873    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093042    4.746871   18.966145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:21:17  -109.777292  -2.83
iter:   2 07:22:04  -110.619179  -3.09  -2.78
iter:   3 07:22:52  -109.719818  -3.42  -2.23
iter:   4 07:23:42  -109.705874  -4.26  -3.06
iter:   5 07:24:30  -109.704708c -4.89  -3.36
iter:   6 07:25:18  -109.703804c -4.97  -3.42
iter:   7 07:26:19  -109.703570c -5.13  -3.54
iter:   8 07:27:07  -109.703354c -5.53  -3.69
iter:   9 07:27:55  -109.704628c -5.70  -3.81
iter:  10 07:29:01  -109.703034c -5.86  -3.63
iter:  11 07:29:57  -109.702951c -6.09  -4.01c
iter:  12 07:30:46  -109.702916c -6.42  -4.12c
iter:  13 07:31:36  -109.702839c -6.57  -4.20c
iter:  14 07:32:24  -109.702836c -6.63  -4.34c
iter:  15 07:33:35  -109.702767c -6.99  -4.43c
iter:  16 07:34:30  -109.702826c -7.39  -4.34c
iter:  17 07:35:19  -109.702844c -7.28  -4.50c
iter:  18 07:36:08  -109.702855c -7.55c -4.58c

Converged after 18 iterations.

Dipole moment: (-1.727100, 0.164062, 0.008629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.603852
Potential:      +24.125385
External:        +0.000000
XC:             +59.704931
Entropy (-ST):   -2.125704
Local:           -2.866467
--------------------------
Free energy:   -110.765707
Extrapolated:  -109.702855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57468    1.44293
  0   285     -0.55284    1.35110
  0   286     -0.52110    1.20505
  0   287     -0.49904    1.09737

  1   284     -0.56178    1.38966
  1   285     -0.52256    1.21200
  1   286     -0.51681    1.18440
  1   287     -0.49124    1.05863


Fermi level: -0.47950

No gap

Forces in eV/Ang:
  0 Pd   -0.03142   -0.01572   -0.00816
  1 Au   -0.00344   -0.00102    0.01489
  2 Au   -0.00946   -0.00003    0.00828
  3 Pd   -0.00045   -0.02287    0.01421
  4 Au    0.06048    0.00989   -0.01722
  5 Pd   -0.00119   -0.05993    0.00975
  6 Pd   -0.00336    0.00807    0.00145
  7 Pd    0.02158   -0.04628   -0.00651
  8 Au   -0.05567   -0.00523   -0.00894
  9 Pd    0.00352    0.01249    0.01476
 10 Pd    0.04045   -0.00946    0.03453
 11 Pd   -0.01257    0.01030   -0.02734
 12 Pd   -0.01040   -0.01849    0.01138
 13 Pd   -0.00120    0.01754    0.01967
 14 Au   -0.03335   -0.00494   -0.00038
 15 Pd    0.02976    0.00007   -0.00155
 16 Pd    0.05822    0.04030   -0.01544
 17 Au   -0.04616   -0.02911   -0.01194
 18 Pd   -0.01612   -0.02330   -0.01488
 19 Pd   -0.01090    0.00754   -0.01498
 20 Pd   -0.02423   -0.00138   -0.00871
 21 Pd   -0.00905    0.03100   -0.00253
 22 Au    0.02809    0.00393   -0.01091
 23 Pd    0.00245   -0.02227    0.00891
 24 Pd   -0.01364    0.01632    0.01299
 25 Pd   -0.00214    0.01609    0.02532
 26 Pd    0.03906    0.01428   -0.00518
 27 Pd    0.04819    0.02991   -0.01333
 28 Pd   -0.02480    0.01645    0.00566
 29 Pd    0.02362    0.03661   -0.00780
 30 Pd   -0.00749   -0.00710   -0.00846
 31 Pd    0.02922    0.00474    0.03182
 32 Pd   -0.02794   -0.00015    0.01154
 33 Pd   -0.02087   -0.01630   -0.05810
 34 Pd   -0.01187    0.00128   -0.01766
 35 Pd    0.00307    0.01518   -0.00019
 36 Pd   -0.03999   -0.01624   -0.04365
 37 Pd    0.02879    0.00797    0.05852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361022   -0.004321   10.220078    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.148113    2.161693   10.049628    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588446    4.030374   10.735773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803024    1.828337   10.894157    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259892    3.661820   11.557260    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466827    1.439924   11.628872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937069    3.304706   12.556772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151717    1.108342   12.578349    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693691    2.938280   13.324118    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884753    0.716672   13.364009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385966    2.561275   14.141292    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612327    0.358982   14.161174    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077260    2.176112   14.981283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271349   -0.002026   15.015650    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777815    1.826382   15.832959    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590254    4.044699   15.787628    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512217    1.442797   16.609974    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.322201    3.646833   16.565877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221190    1.090869   17.522246    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997219    3.298623   17.553549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873971    0.705942   18.282814    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682825    2.937255   18.259227    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579659    0.397727   19.135891    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345852    2.584222   18.979709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853517    4.406190   10.141435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679677    6.588161   10.116685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365737    6.279544   10.879136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027630    5.864514   11.692595    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732389    5.517357   12.557758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498539    5.147473   13.328971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183256    4.780444   14.139011    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639603    6.575328   14.994215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834287    4.408514   15.012151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398347    6.218292   15.791794    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.140436    5.896718   16.683725    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789897    5.477253   17.453350    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458748    5.133657   18.226483    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.096639    4.747847   18.973213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:37:22  -109.727177  -3.49
iter:   2 07:38:11  -109.835082  -3.77  -3.01
iter:   3 07:38:59  -109.744188c -3.99  -2.64
iter:   4 07:39:47  -109.705646c -4.74  -2.87
iter:   5 07:40:34  -109.705032c -5.41  -3.53
iter:   6 07:41:17  -109.704847c -5.60  -3.68
iter:   7 07:42:05  -109.704836c -5.75  -3.81
iter:   8 07:42:54  -109.704928c -6.07  -3.94
iter:   9 07:43:45  -109.704899c -6.33  -4.06c
iter:  10 07:44:35  -109.704948c -6.47  -3.89
iter:  11 07:45:24  -109.704880c -6.76  -4.20c
iter:  12 07:46:13  -109.704856c -6.93  -4.32c
iter:  13 07:47:02  -109.704863c -7.19  -4.42c
iter:  14 07:47:52  -109.704872c -7.26  -4.56c
iter:  15 07:48:43  -109.704875c -7.42c -4.75c

Converged after 15 iterations.

Dipole moment: (-1.914511, 0.142002, 0.012053) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.501252
Potential:      +24.047587
External:        +0.000000
XC:             +59.704870
Entropy (-ST):   -2.128007
Local:           -2.892077
--------------------------
Free energy:   -110.768878
Extrapolated:  -109.704875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57368    1.44466
  0   285     -0.55154    1.35164
  0   286     -0.52016    1.20735
  0   287     -0.49739    1.09623

  1   284     -0.55973    1.38699
  1   285     -0.52122    1.21241
  1   286     -0.51542    1.18457
  1   287     -0.48948    1.05695


Fermi level: -0.47808

No gap

Forces in eV/Ang:
  0 Pd   -0.00700   -0.00947   -0.00197
  1 Au    0.00419   -0.00472    0.00277
  2 Au    0.00647   -0.00077    0.00506
  3 Pd    0.00123   -0.00792    0.00221
  4 Au    0.01968    0.00654   -0.01750
  5 Pd    0.00462   -0.00616    0.00366
  6 Pd   -0.01239    0.00454    0.01314
  7 Pd    0.00944   -0.01136    0.00961
  8 Au   -0.00844    0.00956    0.00771
  9 Pd   -0.00481    0.00004    0.01682
 10 Pd    0.00875   -0.00477   -0.02147
 11 Pd    0.00399    0.01387   -0.00775
 12 Pd   -0.00545   -0.01424    0.00082
 13 Pd   -0.00039   -0.00197    0.01044
 14 Au   -0.00283    0.00567    0.00819
 15 Pd   -0.00484   -0.00841   -0.03001
 16 Pd    0.00550    0.00961   -0.01268
 17 Au   -0.00127    0.00519    0.02905
 18 Pd   -0.00250   -0.01314    0.00321
 19 Pd   -0.01526    0.00540   -0.00068
 20 Pd   -0.00760    0.00267    0.00289
 21 Pd   -0.00943    0.00888   -0.00644
 22 Au    0.01150   -0.00327   -0.01844
 23 Pd    0.00354   -0.00374   -0.00428
 24 Pd   -0.00256    0.00363    0.01306
 25 Pd    0.00340   -0.00218    0.02120
 26 Pd    0.01780   -0.00310   -0.00916
 27 Pd    0.01596    0.00948    0.01083
 28 Pd   -0.00771    0.00870    0.02773
 29 Pd    0.00664    0.00440   -0.01879
 30 Pd    0.00045    0.00424   -0.01837
 31 Pd    0.00514   -0.01350    0.00844
 32 Pd   -0.01341    0.00584    0.00928
 33 Pd    0.00266    0.00631   -0.03585
 34 Pd   -0.01470   -0.00595   -0.00083
 35 Pd   -0.00756    0.00431   -0.00037
 36 Pd   -0.00167   -0.00683   -0.02824
 37 Pd   -0.00409   -0.00119    0.00303

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.090    27.090   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.931   118.931   1.4% ||
Hamiltonian:                                17.780     0.136   0.0% |
 Atomic:                                     2.547     1.233   0.0% |
  XC Correction:                             1.314     1.314   0.0% |
 Calculate atomic Hamiltonians:              9.989     9.989   0.1% |
 Communicate:                                0.075     0.075   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 4.964     4.964   0.1% |
LCAO initialization:                        46.111     0.386   0.0% |
 LCAO eigensolver:                           4.071     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.139     0.139   0.0% |
  Orbital Layouts:                           0.225     0.225   0.0% |
  Potential matrix:                          3.635     3.635   0.0% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              40.653    40.653   0.5% |
 Set positions (LCAO WFS):                   1.001     0.215   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.510     0.510   0.0% |
  ST tci:                                    0.214     0.214   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.481     0.481   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                                8027.902   414.345   5.0% |-|
 Davidson:                                6503.020  1244.762  15.0% |-----|
  Apply H:                                 694.221   676.145   8.2% |--|
   HMM T:                                   18.077    18.077   0.2% |
  Subspace diag:                          1126.381     0.064   0.0% |
   calc_h_matrix:                          840.783   155.848   1.9% ||
    Apply H:                               684.934   666.059   8.0% |--|
     HMM T:                                 18.875    18.875   0.2% |
   diagonalize:                             24.245    24.245   0.3% |
   rotate_psi:                             261.289   261.289   3.2% ||
  calc. matrices:                         2291.386   936.313  11.3% |----|
   Apply H:                               1355.073  1319.496  15.9% |-----|
    HMM T:                                  35.577    35.577   0.4% |
  diagonalize:                             691.600   691.600   8.4% |--|
  rotate_psi:                              454.671   454.671   5.5% |-|
 Density:                                  694.538     0.011   0.0% |
  Atomic density matrices:                   4.910     4.910   0.1% |
  Mix:                                     268.955   268.955   3.2% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          420.518   420.508   5.1% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              391.199     2.889   0.0% |
  Atomic:                                   76.662    49.443   0.6% |
   XC Correction:                           27.219    27.219   0.3% |
  Calculate atomic Hamiltonians:           202.275   202.275   2.4% ||
  Communicate:                               3.475     3.475   0.0% |
  Poisson:                                   1.490     1.490   0.0% |
  XC 3D grid:                              104.408   104.408   1.3% ||
 Orthonormalize:                            24.800     0.005   0.0% |
  calc_s_matrix:                             3.385     3.385   0.0% |
  inverse-cholesky:                          0.656     0.656   0.0% |
  projections:                              14.958    14.958   0.2% |
  rotate_psi_s:                              5.796     5.796   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.461    38.461   0.5% |
-------------------------------------------------------------------
Total:                                              8276.811 100.0%

Memory usage: 925.74 MiB
Date: Sat Mar 25 07:49:00 2023
