JTH PAW atomic datasets for element Astatine (At)


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): [Xe 4f14 5d10] 6s2 6p5
Augmentation radius: 2.91 a.u.
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p5
Augmentation radius: 2.91 a.u.
Generator: atompaw-4.0.0.12 (input file)


 

 


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