PAW atomic dataset(s) for barium

 

Although the PAW atomic datasets present on this page have been carefully tested, they are provided without warranty.

 


JTH PAW atomic datasets for element Ba

 

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. Some reference results are given here.
They are recommended for use, although they have to be tested again by users...

 

 

Status: recommended
Exchange-correlation functional: GGA_PBE
Electronic structure (core/val): [Kr 4d10] 5s2 5p6 6s2
Augmentation radius: rpaw=2.3 a.u.
Delta factor: Δ-value= 0.739 meV, Δ1-value= 4.080 meV
Generator: atompaw 4.0.0.12 (input file included in the dataset itself)

Status: recommended
Exchange-correlation functional: LDA_PW
Electronic structure (core/val): [Kr 4d10] 5s2 5p6 6s2
Augmentation radius: rpaw=2.3 a.u.
Generator: atompaw 4.0.0.12 (input file included in the dataset itself)


 

 


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