JTH PAW atomic datasets for element Barium (Ba)

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.

 

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Kr 4d10] 5s2 5p6 6s2 5d0
Augmentation radius: 2.32 a.u.
Delta factor: Δ-value= 0.836 meV, Δ1-value= 4.488 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.8 (input file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p6 6s2 5d0
Augmentation radius: 2.32 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.8 (input file)


 

 

Last modification: sept 15, 2014
Webmaster (this page): M. Torrent, F. Jollet