JTH PAW atomic datasets for element Lutetium (Lu)

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): [Kr 4d10] 5s2 5p6 4f14 6s2 5d1
Augmentation radius: 2.51 a.u.
Delta factor: Δ-value= 0.211 meV, Δ1-value= 0.464 meV
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p6 4f14 6s2 5d1
Augmentation radius: 2.51 a.u.
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.0.0.12 (input file)


 

 

Last modification: march 12, 2018
Webmaster (this page): M. Torrent, F. Jollet