JTH PAW atomic datasets for element Ruthenium (Ru)

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. However, they are provided without warranty. They are recommended for use, but they have to be tested again by users.
Some reference results are given here.

 

Status: recommended
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ar 3d10] 4s2 4p6 4d7 5s1
Augmentation radius: 2.20 a.u.
Delta factor: Δ-value= 0.344 meV, Δ1-value= 0.241 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar 3d10] 4s2 4p6 4d7 5s1
Augmentation radius: 2.20 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.0.0.12 (input file)


 

 

Last modification: march 30, 2016
Webmaster (this page): M. Torrent, F. Jollet