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= 0.548 meV, Δ1-value= 1.202 meV
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf 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-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)


Following datasets are "light" versions with less radial points
Status: light
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= 0.397 meV, Δ1-value= 0.871 meV
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
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-4.2.0.4 (input file)


 

 

Last modification: Dec 1, 2025
Webmaster (this page): M. Torrent, F. Jollet