JTH PAW atomic datasets for element Oxygen (O)

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): [He] 2s2 2p4
Augmentation radius: 1.41 a.u.
Delta factor: Δ-value= 0.242 meV, Δ1-value= 0.763 meV
Suggested PW cut-off energies: low= 17.5 Ha, medium= 17.5 Ha, high= 17.5 Ha
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [He] 2s2 2p4
Augmentation radius: 1.41 a.u.
Suggested PW cut-off energies: low= 17.5 Ha, medium= 17.5 Ha, high= 17.5 Ha
Generator: atompaw-4.0.0.12 (input file)


 

 

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