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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 02:34:10 2023
Arch:   x86_64
Pid:    85531
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: -8249978.888572

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: 172.09 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 02:35:57  -140.570558
iter:   2 02:36:34  -131.384094  -1.32  -1.21
iter:   3 02:37:13  -137.941630  -1.41  -1.27
iter:   4 02:38:10  -133.925495  -1.09  -1.25
iter:   5 02:39:23  -122.306565  -0.67  -1.32
iter:   6 02:40:07  -114.041677  -1.73  -1.71
iter:   7 02:40:48  -110.386940  -1.92  -1.79
iter:   8 02:41:30  -109.748666  -2.40  -1.84
iter:   9 02:42:10  -111.910897  -2.01  -1.92
iter:  10 02:43:01  -109.080588  -2.55  -1.89
iter:  11 02:43:46  -108.936514  -2.90  -2.06
iter:  12 02:44:28  -108.821587c -3.08  -2.16
iter:  13 02:45:08  -108.699870c -3.13  -2.20
iter:  14 02:45:51  -108.701408c -3.10  -2.31
iter:  15 02:46:30  -108.662508c -3.41  -2.41
iter:  16 02:47:12  -108.588227c -3.54  -2.53
iter:  17 02:47:54  -108.547644c -3.46  -2.64
iter:  18 02:48:34  -108.543369c -4.02  -2.90
iter:  19 02:49:17  -108.539892c -4.32  -2.99
iter:  20 02:49:58  -108.542345c -4.74  -3.09
iter:  21 02:50:37  -108.541466c -4.85  -3.08
iter:  22 02:51:18  -108.540716c -5.37  -3.17
iter:  23 02:51:57  -108.539859c -5.23  -3.21
iter:  24 02:52:39  -108.539937c -5.19  -3.31
iter:  25 02:53:19  -108.540045c -5.60  -3.44
iter:  26 02:54:00  -108.540105c -5.77  -3.55
iter:  27 02:54:40  -108.542961c -5.63  -3.71
iter:  28 02:55:20  -108.540015c -5.42  -3.41
iter:  29 02:56:02  -108.539654c -6.20  -3.78
iter:  30 02:56:41  -108.539506c -6.68  -4.11c
iter:  31 02:57:21  -108.539367c -6.68  -4.24c
iter:  32 02:58:11  -108.539316c -7.00  -4.35c
iter:  33 02:58:53  -108.539307c -7.32  -4.42c
iter:  34 02:59:34  -108.539222c -7.29  -4.35c
iter:  35 03:00:17  -108.539240c -7.23  -4.45c
iter:  36 03:01:01  -108.539201c -7.86c -4.65c

Converged after 36 iterations.

Dipole moment: (-2.589170, -1.287187, 0.118465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -178.779007
Potential:      +19.850672
External:        +0.000000
XC:             +54.139637
Entropy (-ST):   -2.086889
Local:           -2.707059
--------------------------
Free energy:   -109.582645
Extrapolated:  -108.539201

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49790    1.43126
  0   283     -0.46765    1.30058
  0   284     -0.44114    1.17579
  0   285     -0.42086    1.07609

  1   282     -0.49410    1.41564
  1   283     -0.45630    1.24815
  1   284     -0.41944    1.06900
  1   285     -0.39865    0.96521


Fermi level: -0.40562

No gap

Forces in eV/Ang:
  0 Pd    0.28181    0.02496    0.60932
  1 Pd    0.17718   -0.07278    0.31782
  2 Au   -0.00390    0.04948   -0.70703
  3 Pd   -0.12457   -0.01453   -0.16882
  4 Au    0.24169    0.05537   -0.76443
  5 Pd   -0.00780   -0.41527   -0.43385
  6 Pd   -0.14359    0.16648   -0.12379
  7 Pd   -0.09406   -0.19970   -0.17890
  8 Au   -0.09392    0.15754   -0.04604
  9 Au   -0.19344   -0.28706   -0.19008
 10 Au    0.16770   -0.14192    0.35763
 11 Pd    0.25330   -0.40666    0.05028
 12 Pd   -0.08602    0.14494   -0.12891
 13 Pd   -0.03152   -0.24545   -0.08273
 14 Au   -0.02447    0.03226    0.44688
 15 Pd    0.03065    0.31893    0.18464
 16 Pd   -0.02046   -0.15172    0.06385
 17 Pd    0.14172    0.26683    0.02261
 18 Au    0.17059   -0.14050    0.51261
 19 Pd    0.08349    0.21471    0.28980
 20 Pd    0.09753   -0.13265    0.08755
 21 Pd   -0.10324    0.03519   -0.00586
 22 Pd   -0.04522   -0.14140   -0.20723
 23 Au   -0.15471    0.10750    0.15489
 24 Pd   -0.11860    0.04155    0.20665
 25 Pd   -0.15942    0.05596   -0.05261
 26 Pd    0.11277    0.16965   -0.13226
 27 Pd   -0.02410    0.03609   -0.26277
 28 Pd   -0.31137    0.13681    0.10157
 29 Pd    0.10004    0.29147    0.28024
 30 Pd    0.19835    0.24258    0.14492
 31 Pd   -0.09227   -0.24472    0.05068
 32 Pd   -0.20092    0.26653    0.01641
 33 Pd    0.07708   -0.13808    0.06378
 34 Pd    0.02127   -0.08957    0.25132
 35 Pd    0.07975   -0.16746   -0.00319
 36 Pd   -0.01979    0.18658   -0.16662
 37 Pd   -0.17959   -0.01230   -0.54443

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307830    0.002496   10.129946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092199    2.190934   10.100796    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587010    4.035004   10.817536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780111    1.830391   10.871357    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303818    3.669223   11.631022    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484036    1.423948   11.664080    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957538    3.313966   12.514310    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167660    1.079136   12.508800    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680592    2.946703   13.341311    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875807    0.704032   13.326907    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399002    2.550388   14.200903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612730    0.325703   14.170169    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065879    2.212706   14.971474    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276497   -0.024545   14.976092    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790121    1.835069   15.848279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590465    4.061949   15.822055    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482770    1.450303   16.629201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293821    3.690369   16.625077    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194124    1.085056   17.493302    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980247    3.318789   17.471021    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904904    0.719472   18.270021    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679660    2.934468   18.260681    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582878    0.352228   19.059769    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366762    2.575331   19.095981    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857454    4.400579   10.089679    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648205    6.600232   10.063753    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393510    6.245233   10.875013    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072071    5.865508   11.681188    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735593    5.509211   12.536847    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494820    5.158308   13.373938    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196900    4.787050   14.179632    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654920    6.570164   14.989434    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849222    4.423077   14.986006    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389941    6.214459   15.809969    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076609    5.852941   16.647947    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774705    5.478784   17.441722    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482837    5.147819   18.244604    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159106    4.761563   19.026049    ( 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 03:02:04  -115.017496  -1.31
iter:   2 03:02:48  -124.779467  -1.42  -1.81
iter:   3 03:03:27  -112.678142  -1.80  -1.64
iter:   4 03:04:10  -109.553093  -2.44  -1.95
iter:   5 03:04:52  -109.298176  -2.70  -2.26
iter:   6 03:05:46  -108.972860  -3.03  -2.30
iter:   7 03:06:39  -108.873900  -3.35  -2.54
iter:   8 03:07:22  -108.859647c -3.76  -2.75
iter:   9 03:08:04  -108.855602c -3.91  -2.83
iter:  10 03:08:46  -108.849187c -4.64  -2.93
iter:  11 03:09:28  -108.846533c -4.62  -3.00
iter:  12 03:10:13  -108.847951c -4.30  -3.11
iter:  13 03:10:56  -108.844901c -5.04  -3.20
iter:  14 03:11:38  -108.844909c -5.20  -3.33
iter:  15 03:12:22  -108.843974c -5.04  -3.44
iter:  16 03:13:01  -108.843736c -5.26  -3.62
iter:  17 03:13:48  -108.843617c -5.65  -3.72
iter:  18 03:14:34  -108.843231c -5.95  -3.69
iter:  19 03:15:13  -108.843144c -6.07  -3.87
iter:  20 03:15:58  -108.843153c -6.31  -3.94
iter:  21 03:16:40  -108.843011c -6.60  -3.94
iter:  22 03:17:24  -108.843010c -6.56  -4.08c
iter:  23 03:18:04  -108.843052c -6.70  -4.16c
iter:  24 03:18:48  -108.843061c -6.76  -4.15c
iter:  25 03:19:31  -108.843089c -6.90  -4.34c
iter:  26 03:20:13  -108.843101c -7.20  -4.57c
iter:  27 03:20:57  -108.843089c -7.19  -4.59c
iter:  28 03:21:37  -108.843087c -7.82c -4.69c

Converged after 28 iterations.

Dipole moment: (-2.484156, -0.998267, 0.090424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -184.407402
Potential:      +24.437830
External:        +0.000000
XC:             +54.888755
Entropy (-ST):   -2.090995
Local:           -2.716773
--------------------------
Free energy:   -109.888585
Extrapolated:  -108.843087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50298    1.40102
  0   283     -0.47409    1.27332
  0   284     -0.45725    1.19374
  0   285     -0.43371    1.07836

  1   282     -0.49169    1.35261
  1   283     -0.46628    1.23681
  1   284     -0.42612    1.04056
  1   285     -0.41318    0.97591


Fermi level: -0.41800

No gap

Forces in eV/Ang:
  0 Pd    0.17378   -0.01267    0.19608
  1 Pd    0.17123   -0.08013    0.05786
  2 Au    0.07590    0.00808   -0.22222
  3 Pd    0.01214    0.03019   -0.05153
  4 Au   -0.19504    0.02175   -0.25345
  5 Pd   -0.08794    0.07095   -0.14594
  6 Pd   -0.05765    0.01093    0.07577
  7 Pd   -0.12603    0.10572    0.09972
  8 Au    0.08769   -0.04620   -0.02379
  9 Au    0.04981    0.09235    0.07968
 10 Au   -0.04393    0.06610   -0.15639
 11 Pd   -0.00850    0.06218   -0.03130
 12 Pd    0.07523   -0.03319    0.02752
 13 Pd    0.05107    0.03540    0.10460
 14 Au   -0.06522   -0.00294   -0.11043
 15 Pd   -0.00046   -0.03223    0.00878
 16 Pd    0.11224   -0.03667    0.07511
 17 Pd    0.06666   -0.09180    0.02300
 18 Au    0.05437    0.03041    0.22850
 19 Pd    0.02765    0.02209    0.17874
 20 Pd    0.02435   -0.07103    0.10908
 21 Pd    0.00423    0.03451    0.11197
 22 Pd   -0.01994   -0.00201   -0.09332
 23 Au   -0.16163    0.07445    0.02541
 24 Pd   -0.05302   -0.01693    0.08730
 25 Pd    0.01181   -0.05834   -0.09173
 26 Pd   -0.01994    0.03893   -0.10476
 27 Pd   -0.12347   -0.05552   -0.11160
 28 Pd   -0.03964   -0.06653   -0.00646
 29 Pd    0.09728   -0.15231   -0.08356
 30 Pd   -0.00538   -0.04536   -0.08067
 31 Pd   -0.06346    0.07369    0.02287
 32 Pd   -0.05410   -0.05802    0.06384
 33 Pd    0.05293    0.01641   -0.01843
 34 Pd    0.14837    0.08890    0.12324
 35 Pd    0.03039   -0.08586    0.08802
 36 Pd   -0.06381    0.06620   -0.00279
 37 Pd   -0.13949   -0.00583   -0.22496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333652    0.001547   10.165057    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115582    2.180199   10.113988    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.595684    4.036951   10.777406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778956    1.833575   10.861952    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286279    3.672867   11.586113    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473733    1.423615   11.638350    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947944    3.318640   12.520511    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151195    1.087233   12.516632    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688779    2.944606   13.337624    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877585    0.708796   13.332199    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397374    2.555101   14.190200    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616944    0.324535   14.167590    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072792    2.211851   14.972005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281741   -0.025496   14.986460    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782096    1.835391   15.844707    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591041    4.064772   15.826854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495296    1.442962   16.639173    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304416    3.685253   16.628193    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.203893    1.085682   17.530169    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985149    3.325740   17.497580    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909713    0.708560   18.284398    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678030    2.939170   18.273475    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579651    0.349096   19.044756    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.344948    2.586122   19.102087    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848906    4.399479   10.103986    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646298    6.594651   10.052094    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393523    6.253202   10.860219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057336    5.859845   11.662927    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724636    5.504343   12.538186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508092    5.146718   13.370048    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200347    4.786793   14.173299    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645709    6.573645   14.993111    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838862    4.421851   14.993705    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397627    6.213520   15.809151    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094158    5.861358   16.667315    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779845    5.465446   17.451808    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475072    5.159281   18.240866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139335    4.760638   18.988938    ( 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 03:22:42  -110.595207  -1.97
iter:   2 03:23:23  -115.954442  -1.85  -2.08
iter:   3 03:24:06  -110.595407  -2.22  -1.84
iter:   4 03:24:49  -109.084108  -2.98  -2.16
iter:   5 03:25:29  -108.963065  -3.45  -2.68
iter:   6 03:26:09  -108.946956c -4.06  -2.86
iter:   7 03:26:48  -108.941047c -4.36  -3.01
iter:   8 03:27:26  -108.935621c -4.29  -3.11
iter:   9 03:28:09  -108.935614c -4.85  -3.27
iter:  10 03:28:57  -108.937727c -5.16  -3.35
iter:  11 03:29:45  -108.934615c -5.26  -3.28
iter:  12 03:30:24  -108.933793c -5.27  -3.49
iter:  13 03:31:01  -108.933825c -5.65  -3.72
iter:  14 03:31:43  -108.933694c -5.99  -3.78
iter:  15 03:32:21  -108.933694c -6.01  -3.91
iter:  16 03:33:04  -108.933607c -6.14  -4.00c
iter:  17 03:33:45  -108.933635c -6.47  -4.14c
iter:  18 03:34:30  -108.933555c -6.85  -4.07c
iter:  19 03:35:15  -108.933498c -6.86  -4.29c
iter:  20 03:36:08  -108.933493c -7.10  -4.43c
iter:  21 03:36:51  -108.933506c -7.25  -4.55c
iter:  22 03:37:33  -108.933533c -7.43c -4.72c

Converged after 22 iterations.

Dipole moment: (-2.322801, -0.851061, 0.074757) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.000214
Potential:      +26.501125
External:        +0.000000
XC:             +55.309679
Entropy (-ST):   -2.081099
Local:           -2.703575
--------------------------
Free energy:   -109.974083
Extrapolated:  -108.933533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50975    1.39027
  0   283     -0.47794    1.24778
  0   284     -0.46578    1.18993
  0   285     -0.44203    1.07336

  1   282     -0.49507    1.32632
  1   283     -0.47312    1.22503
  1   284     -0.43302    1.02845
  1   285     -0.42305    0.97862


Fermi level: -0.42733

No gap

Forces in eV/Ang:
  0 Pd    0.08192   -0.00674    0.01839
  1 Pd    0.09025   -0.04676    0.02991
  2 Au   -0.02964    0.00558   -0.10638
  3 Pd    0.04499    0.03446    0.01875
  4 Au   -0.07936   -0.03929   -0.15315
  5 Pd   -0.06740    0.09273   -0.07836
  6 Pd   -0.05215   -0.02262    0.07087
  7 Pd   -0.01901    0.08098    0.14280
  8 Au    0.02965    0.01517   -0.07461
  9 Au    0.00723   -0.01630   -0.02868
 10 Au   -0.00294    0.02501   -0.06946
 11 Pd    0.00428    0.07576   -0.03329
 12 Pd   -0.03361   -0.03073    0.09300
 13 Pd   -0.00132    0.07013    0.07386
 14 Au    0.03687    0.00477    0.02699
 15 Pd    0.00831   -0.07860   -0.02651
 16 Pd    0.06233    0.03994   -0.02799
 17 Pd    0.01386   -0.11559   -0.09505
 18 Au    0.04662    0.06846    0.15431
 19 Pd    0.03997   -0.06700    0.09192
 20 Pd    0.01037    0.00920    0.02775
 21 Pd   -0.02074   -0.02609    0.03196
 22 Pd   -0.01638    0.04022   -0.01860
 23 Au   -0.11070    0.05355    0.01782
 24 Pd    0.00669   -0.04139    0.04388
 25 Pd    0.08250   -0.03401    0.04327
 26 Pd   -0.07744    0.04201   -0.06768
 27 Pd   -0.11620   -0.02612    0.02748
 28 Pd    0.05428   -0.02197   -0.01810
 29 Pd   -0.00344   -0.04316   -0.11880
 30 Pd   -0.02170   -0.03720   -0.05296
 31 Pd   -0.00188    0.01500    0.03055
 32 Pd    0.02127   -0.06689    0.05537
 33 Pd    0.03220    0.00043   -0.06895
 34 Pd    0.11993    0.05816   -0.00458
 35 Pd    0.01612   -0.01526    0.06496
 36 Pd   -0.04855   -0.00533    0.01112
 37 Pd   -0.10826    0.01108   -0.01791

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363222    0.000339   10.193097    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143915    2.166434   10.129560    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.594809    4.039477   10.731133    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784089    1.840548   10.858267    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268352    3.668873   11.529081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457677    1.432931   11.607281    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932832    3.319435   12.533371    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139020    1.101587   12.541347    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696193    2.948331   13.322945    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876901    0.704321   13.327288    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.398477    2.559447   14.178736    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623176    0.330782   14.161595    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069286    2.208413   14.985784    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283541   -0.017816   15.002344    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784069    1.836780   15.853745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593110    4.057604   15.827322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511162    1.443980   16.640130    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313657    3.667531   16.614297    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218555    1.095297   17.580091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995210    3.320961   17.529257    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915046    0.703101   18.296944    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672400    2.937566   18.284665    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574803    0.352278   19.031743    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.314293    2.601521   19.110060    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844339    4.392719   10.120829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656775    6.587209   10.053024    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382339    6.266244   10.840265    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030924    5.853387   11.655212    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724084    5.500353   12.537252    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515152    5.138248   13.352559    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201165    4.783937   14.163626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639785    6.574321   15.000585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834696    4.413981   15.006677    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407623    6.211215   15.798291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122465    5.873642   16.679165    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786031    5.454327   17.467207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463145    5.166393   18.238611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.109691    4.761859   18.960950    ( 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 03:38:45  -110.204089  -1.88
iter:   2 03:39:35  -109.868564  -2.17  -2.14
iter:   3 03:40:20  -109.624559  -2.83  -2.31
iter:   4 03:41:17  -109.142039  -3.25  -2.28
iter:   5 03:42:15  -109.011342  -3.89  -2.54
iter:   6 03:43:06  -109.003737c -4.00  -2.93
iter:   7 03:44:07  -108.998975c -4.37  -3.02
iter:   8 03:45:03  -108.997324c -4.44  -3.13
iter:   9 03:45:48  -108.996467c -4.85  -3.27
iter:  10 03:46:33  -109.005324c -4.90  -3.40
iter:  11 03:47:15  -108.995610c -5.03  -3.14
iter:  12 03:47:57  -108.995335c -5.48  -3.55
iter:  13 03:48:38  -108.995101c -5.75  -3.67
iter:  14 03:49:16  -108.994949c -5.79  -3.74
iter:  15 03:49:57  -108.994757c -5.87  -3.91
iter:  16 03:50:47  -108.994991c -6.09  -4.06c
iter:  17 03:51:29  -108.994686c -6.46  -3.81
iter:  18 03:52:11  -108.994636c -6.69  -4.14c
iter:  19 03:53:03  -108.994617c -6.88  -4.20c
iter:  20 03:53:52  -108.994637c -6.99  -4.27c
iter:  21 03:54:39  -108.994649c -7.07  -4.38c
iter:  22 03:55:34  -108.994666c -7.34  -4.52c
iter:  23 03:56:18  -108.994691c -7.39  -4.44c
iter:  24 03:57:03  -108.994685c -7.60c -4.68c

Converged after 24 iterations.

Dipole moment: (-2.639563, -0.955646, 0.089115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.745214
Potential:      +28.706336
External:        +0.000000
XC:             +55.771018
Entropy (-ST):   -2.064370
Local:           -2.694642
--------------------------
Free energy:   -110.026870
Extrapolated:  -108.994685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52166    1.38788
  0   283     -0.48732    1.23325
  0   284     -0.47367    1.16777
  0   285     -0.45220    1.06193

  1   282     -0.50416    1.31112
  1   283     -0.48343    1.21478
  1   284     -0.44479    1.02497
  1   285     -0.43357    0.96887


Fermi level: -0.43980

No gap

Forces in eV/Ang:
  0 Pd    0.00244    0.00277   -0.03164
  1 Pd   -0.00654   -0.03198    0.00400
  2 Au   -0.03767   -0.01728   -0.02961
  3 Pd    0.04475    0.02128    0.03198
  4 Au    0.00298   -0.04994   -0.05270
  5 Pd    0.03185    0.03473   -0.01233
  6 Pd   -0.01072   -0.02180    0.05956
  7 Pd    0.01720   -0.01640    0.04855
  8 Au   -0.05015    0.00889   -0.01508
  9 Au    0.00978    0.03948    0.05728
 10 Au   -0.03601    0.03668   -0.07097
 11 Pd   -0.03430    0.06873   -0.03965
 12 Pd    0.02440   -0.04888    0.09996
 13 Pd    0.00002   -0.00445    0.03496
 14 Au    0.04388   -0.03590   -0.03863
 15 Pd    0.01763   -0.03771   -0.06095
 16 Pd    0.01936    0.04183   -0.03628
 17 Pd   -0.00290   -0.00382   -0.03867
 18 Au   -0.00265    0.05126    0.08358
 19 Pd   -0.01339   -0.03527    0.01898
 20 Pd    0.00364    0.02085   -0.00863
 21 Pd   -0.02162   -0.02902    0.00740
 22 Pd    0.00064    0.02483    0.00751
 23 Au   -0.02749    0.02426    0.00178
 24 Pd    0.00377   -0.00890    0.00568
 25 Pd    0.04887    0.01074    0.05810
 26 Pd   -0.02880   -0.01227   -0.03613
 27 Pd   -0.02319    0.02632    0.07238
 28 Pd   -0.00057    0.01280    0.02268
 29 Pd   -0.02107    0.02432   -0.09861
 30 Pd   -0.02142    0.00325   -0.02548
 31 Pd    0.03844   -0.01534    0.02398
 32 Pd    0.05272   -0.04316    0.00421
 33 Pd    0.01892   -0.03264   -0.04941
 34 Pd    0.00818   -0.01857   -0.04726
 35 Pd    0.00465    0.03753    0.02674
 36 Pd   -0.00594   -0.04258   -0.02647
 37 Pd   -0.04936    0.01602    0.05377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373566    0.000389   10.200729    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152280    2.157950   10.135722    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.590873    4.038136   10.711002    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790451    1.845086   10.860020    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263430    3.662222   11.503024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457169    1.438247   11.594993    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926785    3.317794   12.544162    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136417    1.102947   12.553213    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692057    2.950358   13.317419    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.877774    0.708399   13.333877    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394264    2.565316   14.166760    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621188    0.339768   14.155055    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072387    2.201658   15.001233    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284503   -0.017547   15.011215    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789043    1.832557   15.851253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595954    4.052425   15.820628    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518447    1.448269   16.637080    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316873    3.663423   16.606929    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222875    1.103601   17.607030    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996370    3.316855   17.542277    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917458    0.702953   18.300445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668000    2.934186   18.289523    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573372    0.355380   19.027626    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301323    2.609436   19.113078    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.842508    4.390154   10.127337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664578    6.586500   10.059085    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376622    6.268761   10.829318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020600    5.854826   11.659987    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.721732    5.500903   12.540405    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515819    5.138890   13.336469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199499    4.784337   14.157913    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642127    6.572325   15.005796    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838823    4.407310   15.010893    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.413274    6.206078   15.789757    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131594    5.874611   16.678586    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788746    5.454779   17.475078    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458902    5.164279   18.233851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094308    4.764025   18.956085    ( 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 03:58:06  -109.119684  -2.57
iter:   2 03:58:56  -109.444066  -3.13  -2.69
iter:   3 03:59:38  -109.177382  -3.37  -2.40
iter:   4 04:00:20  -109.020277  -4.01  -2.58
iter:   5 04:01:01  -109.016746c -4.64  -3.16
iter:   6 04:01:41  -109.014727c -4.62  -3.29
iter:   7 04:02:20  -109.014305c -4.94  -3.46
iter:   8 04:03:02  -109.014043c -5.39  -3.58
iter:   9 04:03:44  -109.013631c -5.47  -3.71
iter:  10 04:04:26  -109.013569c -5.73  -3.79
iter:  11 04:05:08  -109.013651c -6.00  -3.90
iter:  12 04:05:51  -109.013428c -6.33  -3.86
iter:  13 04:06:33  -109.013363c -6.34  -4.07c
iter:  14 04:07:14  -109.013318c -6.41  -4.24c
iter:  15 04:07:54  -109.013298c -6.85  -4.35c
iter:  16 04:08:36  -109.013281c -7.04  -4.39c
iter:  17 04:09:17  -109.013296c -7.29  -4.41c
iter:  18 04:10:09  -109.013287c -7.60c -4.50c

Converged after 18 iterations.

Dipole moment: (-2.865262, -0.913125, 0.084292) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.875047
Potential:      +29.607968
External:        +0.000000
XC:             +55.957566
Entropy (-ST):   -2.056403
Local:           -2.675572
--------------------------
Free energy:   -110.041489
Extrapolated:  -109.013287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52686    1.38836
  0   283     -0.49094    1.22631
  0   284     -0.47560    1.15238
  0   285     -0.45733    1.06217

  1   282     -0.50844    1.30748
  1   283     -0.48665    1.20586
  1   284     -0.45086    1.02988
  1   285     -0.43844    0.96778


Fermi level: -0.44488

No gap

Forces in eV/Ang:
  0 Pd   -0.02322   -0.00553   -0.02492
  1 Pd   -0.01393   -0.01644   -0.00058
  2 Au   -0.01448   -0.01678    0.00720
  3 Pd    0.00767   -0.00672    0.02523
  4 Au    0.03260   -0.01579   -0.00987
  5 Pd    0.04245   -0.01203    0.00996
  6 Pd   -0.01839   -0.01165    0.00835
  7 Pd    0.02887   -0.02990    0.00951
  8 Au   -0.02298    0.03148   -0.02122
  9 Au   -0.01188    0.01049    0.01665
 10 Au    0.01698    0.01218   -0.03698
 11 Pd   -0.00607    0.02672   -0.02478
 12 Pd   -0.02331   -0.01690    0.05990
 13 Pd   -0.00613    0.00526    0.02160
 14 Au    0.04206   -0.02077    0.02384
 15 Pd    0.00385   -0.00347   -0.02725
 16 Pd    0.00164    0.01748   -0.02199
 17 Pd   -0.00592    0.01675   -0.00787
 18 Au   -0.03343    0.00754    0.03772
 19 Pd   -0.00762    0.00887   -0.01203
 20 Pd    0.01351    0.00824   -0.02475
 21 Pd   -0.02753   -0.00913   -0.03332
 22 Pd    0.00710   -0.00074   -0.00532
 23 Au    0.00196    0.00505    0.00155
 24 Pd   -0.02058    0.01335    0.00910
 25 Pd    0.00990    0.02865    0.05638
 26 Pd    0.01029   -0.01497   -0.00462
 27 Pd    0.01829    0.01964    0.04163
 28 Pd   -0.00208    0.01923    0.01434
 29 Pd   -0.01853    0.02406   -0.07144
 30 Pd   -0.01111   -0.00239   -0.00805
 31 Pd    0.02059   -0.02339    0.03848
 32 Pd    0.01983   -0.01196    0.01903
 33 Pd    0.00547   -0.00831   -0.01620
 34 Pd   -0.02950   -0.03124   -0.02556
 35 Pd   -0.00458    0.02043   -0.00640
 36 Pd   -0.00254   -0.02011   -0.04577
 37 Pd    0.00389    0.01782    0.04744

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374234   -0.000450   10.200527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153726    2.153030   10.137518    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588485    4.035583   10.705499    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793219    1.845549   10.863544    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265060    3.658560   11.493510    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462102    1.438636   11.592305    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922394    3.315832   12.548604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138760    1.100123   12.558302    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688612    2.954730   13.312986    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876818    0.711596   13.338402    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395130    2.568965   14.157491    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619733    0.346231   14.149820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070579    2.197391   15.013452    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284301   -0.016403   15.017168    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795503    1.828671   15.852908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597173    4.050296   15.815277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521342    1.451492   16.633873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317328    3.663854   16.604154    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.219804    1.106984   17.620421    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995823    3.317099   17.545160    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920036    0.703551   18.298764    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663242    2.932343   18.287074    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573835    0.356099   19.025252    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.297169    2.612626   19.114186    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838923    4.391163   10.130783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668030    6.589730   10.067566    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376373    6.267617   10.825209    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019548    5.857405   11.666069    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.720692    5.503095   12.543040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514167    5.141067   13.322062    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197473    4.783689   14.154742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645051    6.569295   15.012454    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842202    4.403496   15.015000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415800    6.203840   15.785259    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131020    5.871340   16.675817    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789009    5.457064   17.476851    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457019    5.161465   18.226521    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089984    4.766937   18.959785    ( 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 04:11:36  -109.112678  -3.03
iter:   2 04:12:38  -111.056135  -2.88  -2.70
iter:   3 04:13:31  -109.036413  -3.27  -2.07
iter:   4 04:14:16  -109.022608  -4.20  -3.11
iter:   5 04:15:02  -109.022094c -4.94  -3.50
iter:   6 04:15:54  -109.021670c -5.30  -3.56
iter:   7 04:16:42  -109.021473c -5.31  -3.68
iter:   8 04:17:33  -109.021385c -5.82  -3.87
iter:   9 04:18:20  -109.021163c -5.76  -3.99
iter:  10 04:19:05  -109.021103c -6.23  -4.21c
iter:  11 04:19:52  -109.021105c -6.68  -4.31c
iter:  12 04:20:36  -109.021123c -6.74  -4.31c
iter:  13 04:21:19  -109.021074c -7.05  -4.36c
iter:  14 04:22:01  -109.021089c -7.00  -4.45c
iter:  15 04:22:48  -109.021099c -7.52c -4.79c

Converged after 15 iterations.

Dipole moment: (-3.021377, -0.948174, 0.089330) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.014314
Potential:      +29.727083
External:        +0.000000
XC:             +55.979843
Entropy (-ST):   -2.054254
Local:           -2.686583
--------------------------
Free energy:   -110.048226
Extrapolated:  -109.021099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52785    1.38982
  0   283     -0.49032    1.22029
  0   284     -0.47567    1.14955
  0   285     -0.45831    1.06380

  1   282     -0.50891    1.30671
  1   283     -0.48662    1.20258
  1   284     -0.45179    1.03126
  1   285     -0.43919    0.96832


Fermi level: -0.44553

No gap

Forces in eV/Ang:
  0 Pd   -0.00895   -0.00989   -0.00441
  1 Pd   -0.00235   -0.00999   -0.00340
  2 Au   -0.00433   -0.00587    0.00355
  3 Pd   -0.00096   -0.00566    0.00907
  4 Au    0.02641    0.00691   -0.00574
  5 Pd    0.01859   -0.01288    0.00060
  6 Pd   -0.01171   -0.00105    0.00611
  7 Pd    0.01501   -0.02018    0.00014
  8 Au   -0.00287    0.02207   -0.00740
  9 Au   -0.00506    0.00703    0.02350
 10 Au    0.01527    0.00496   -0.00873
 11 Pd    0.00696    0.00383   -0.01490
 12 Pd   -0.00660   -0.00969    0.02998
 13 Pd   -0.00297   -0.00283    0.01703
 14 Au    0.00573   -0.00315    0.00074
 15 Pd    0.00976    0.00399   -0.03423
 16 Pd    0.00889    0.00555   -0.01226
 17 Pd   -0.00981    0.01235    0.00988
 18 Au   -0.02279   -0.01402    0.02154
 19 Pd   -0.01194    0.00904   -0.00790
 20 Pd   -0.00338   -0.00020   -0.00862
 21 Pd   -0.00066    0.00530   -0.01709
 22 Pd    0.00894   -0.00228   -0.01460
 23 Au   -0.00334    0.00355    0.00146
 24 Pd   -0.01220    0.00843    0.01832
 25 Pd   -0.00881    0.00199    0.03355
 26 Pd    0.01655   -0.00656   -0.00340
 27 Pd    0.01935    0.00749    0.01977
 28 Pd   -0.00973    0.00614    0.02169
 29 Pd   -0.00320    0.01761   -0.03411
 30 Pd    0.00014    0.00940   -0.00768
 31 Pd    0.00168   -0.01050    0.01393
 32 Pd   -0.00744   -0.00575    0.00428
 33 Pd    0.00720   -0.00680   -0.02880
 34 Pd   -0.02533   -0.01525   -0.00839
 35 Pd   -0.01073    0.00825   -0.00498
 36 Pd    0.00327   -0.00879   -0.03582
 37 Pd    0.00534    0.00958    0.01671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374826   -0.001193   10.200347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155009    2.148669   10.139110    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586369    4.033320   10.700621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795672    1.845961   10.866668    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266505    3.655313   11.485076    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466474    1.438982   11.589923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918501    3.314093   12.552542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140836    1.097619   12.562813    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685557    2.958605   13.309057    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875970    0.714429   13.342414    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395898    2.572199   14.149273    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618443    0.351960   14.145180    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068977    2.193608   15.024283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284122   -0.015389   15.022445    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801229    1.825226   15.854376    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598253    4.048409   15.810533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523909    1.454349   16.631030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317731    3.664236   16.601694    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217081    1.109983   17.632291    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995339    3.317314   17.547715    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922321    0.704082   18.297273    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659024    2.930710   18.284904    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574246    0.356736   19.023147    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.293487    2.615453   19.115167    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.835744    4.392057   10.133838    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671090    6.592594   10.075085    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376153    6.266604   10.821566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018615    5.859691   11.671460    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719771    5.505038   12.545376    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512702    5.142996   13.309291    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195678    4.783114   14.151931    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647642    6.566609   15.018357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845197    4.400114   15.018641    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418039    6.201856   15.781273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130511    5.868441   16.673363    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789243    5.459090   17.478423    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455349    5.158970   18.220023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086151    4.769518   18.963064    ( 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 04:23:51  -109.031377  -3.14
iter:   2 04:24:35  -109.040288  -4.03  -3.23
iter:   3 04:25:17  -109.038547c -4.41  -3.06
iter:   4 04:25:57  -109.024649c -4.89  -3.08
iter:   5 04:26:39  -109.024545c -5.27  -3.57
iter:   6 04:27:28  -109.024309c -5.44  -3.64
iter:   7 04:28:18  -109.024286c -5.51  -3.77
iter:   8 04:29:04  -109.024188c -5.93  -3.94
iter:   9 04:29:53  -109.024437c -6.12  -4.06c
iter:  10 04:30:41  -109.023980c -6.20  -3.86
iter:  11 04:31:28  -109.023969c -6.48  -4.24c
iter:  12 04:32:16  -109.023939c -6.83  -4.35c
iter:  13 04:33:03  -109.023930c -7.10  -4.42c
iter:  14 04:33:50  -109.023927c -7.09  -4.55c
iter:  15 04:34:39  -109.023947c -7.32  -4.71c
iter:  16 04:35:27  -109.023923c -7.55c -4.53c

Converged after 16 iterations.

Dipole moment: (-3.156510, -0.976031, 0.092830) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.036127
Potential:      +29.740678
External:        +0.000000
XC:             +55.986659
Entropy (-ST):   -2.052232
Local:           -2.689017
--------------------------
Free energy:   -110.050039
Extrapolated:  -109.023923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52874    1.39101
  0   283     -0.48996    1.21563
  0   284     -0.47564    1.14642
  0   285     -0.45923    1.06534

  1   282     -0.50939    1.30611
  1   283     -0.48663    1.19972
  1   284     -0.45270    1.03278
  1   285     -0.43971    0.96783


Fermi level: -0.44614

No gap

Forces in eV/Ang:
  0 Pd    0.00089   -0.01383    0.01213
  1 Pd    0.00562   -0.00135   -0.00445
  2 Au    0.00721    0.00348    0.00259
  3 Pd   -0.01220   -0.00700    0.00015
  4 Au    0.02192    0.02805   -0.00059
  5 Pd   -0.00000   -0.01546   -0.00000
  6 Pd   -0.00497    0.00707    0.00307
  7 Pd    0.00455   -0.01073   -0.00793
  8 Au    0.01494    0.01186    0.00856
  9 Au    0.00212    0.00713    0.03203
 10 Au    0.01343   -0.00094    0.01759
 11 Pd    0.01736   -0.01422   -0.00202
 12 Pd    0.00689   -0.00138    0.00549
 13 Pd   -0.00125   -0.00884    0.01316
 14 Au   -0.02572    0.01264   -0.01891
 15 Pd    0.01402    0.00994   -0.03657
 16 Pd    0.01140   -0.00424   -0.00389
 17 Pd   -0.01414    0.01064    0.02648
 18 Au   -0.01249   -0.03355    0.00683
 19 Pd   -0.01572    0.01057   -0.00844
 20 Pd   -0.01866   -0.00733    0.00184
 21 Pd    0.02268    0.01880   -0.00805
 22 Pd    0.01119   -0.00597   -0.02125
 23 Au   -0.00896    0.00320    0.00061
 24 Pd   -0.00875    0.00540    0.02664
 25 Pd   -0.02651   -0.01800    0.01543
 26 Pd    0.02687   -0.00133    0.00409
 27 Pd    0.02261   -0.00415    0.00216
 28 Pd   -0.01624   -0.00461    0.03028
 29 Pd    0.01096    0.01072    0.00278
 30 Pd    0.00844    0.01807   -0.00173
 31 Pd   -0.01346    0.00256   -0.00425
 32 Pd   -0.03214   -0.00095   -0.00456
 33 Pd    0.00681   -0.00272   -0.03513
 34 Pd   -0.02623   -0.00357    0.00745
 35 Pd   -0.01670   -0.00114   -0.00670
 36 Pd    0.00975    0.00218   -0.02797
 37 Pd    0.01008    0.00348   -0.00591

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.912    23.912   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    109.158   109.158   1.5% ||
Hamiltonian:                                15.300     0.098   0.0% |
 Atomic:                                     1.992     0.900   0.0% |
  XC Correction:                             1.092     1.092   0.0% |
 Calculate atomic Hamiltonians:              7.895     7.895   0.1% |
 Communicate:                                0.139     0.139   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 5.116     5.116   0.1% |
LCAO initialization:                        58.093     0.395   0.0% |
 LCAO eigensolver:                           4.234     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.372     0.372   0.0% |
  Orbital Layouts:                           0.261     0.261   0.0% |
  Potential matrix:                          3.522     3.522   0.0% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              52.340    52.340   0.7% |
 Set positions (LCAO WFS):                   1.124     0.280   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.556     0.556   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.395     0.395   0.0% |
Redistribute:                                0.576     0.576   0.0% |
SCF-cycle:                                7051.301   369.189   5.1% |-|
 Davidson:                                5724.415  1114.693  15.3% |-----|
  Apply H:                                 630.167   617.394   8.5% |--|
   HMM T:                                   12.773    12.773   0.2% |
  Subspace diag:                          1005.978     0.047   0.0% |
   calc_h_matrix:                          759.253   139.767   1.9% ||
    Apply H:                               619.486   605.982   8.3% |--|
     HMM T:                                 13.504    13.504   0.2% |
   diagonalize:                             27.832    27.832   0.4% |
   rotate_psi:                             218.846   218.846   3.0% ||
  calc. matrices:                         2139.229   888.872  12.2% |----|
   Apply H:                               1250.357  1225.000  16.8% |------|
    HMM T:                                  25.357    25.357   0.3% |
  diagonalize:                             432.143   432.143   5.9% |-|
  rotate_psi:                              402.204   402.204   5.5% |-|
 Density:                                  587.578     0.009   0.0% |
  Atomic density matrices:                   5.066     5.066   0.1% |
  Mix:                                     231.399   231.399   3.2% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          350.968   350.959   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              349.845     2.242   0.0% |
  Atomic:                                   60.339    37.900   0.5% |
   XC Correction:                           22.439    22.439   0.3% |
  Calculate atomic Hamiltonians:           173.908   173.908   2.4% ||
  Communicate:                               4.512     4.512   0.1% |
  Poisson:                                   1.348     1.348   0.0% |
  XC 3D grid:                              107.497   107.497   1.5% ||
 Orthonormalize:                            20.274     0.003   0.0% |
  calc_s_matrix:                             3.199     3.199   0.0% |
  inverse-cholesky:                          0.368     0.368   0.0% |
  projections:                              11.626    11.626   0.2% |
  rotate_psi_s:                              5.077     5.077   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.254    35.254   0.5% |
-------------------------------------------------------------------
Total:                                              7293.990 100.0%

Memory usage: 893.43 MiB
Date: Mon Mar 27 04:35:44 2023
