PAW atomic dataset(s) for polonium

 

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

 


JTH PAW atomic datasets for element Po

 

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...

 

 

Exchange-correlation functional: LDA_PW
Electronic structure (core/val): [Xe 5d10 4f14] 6s2 6p4
Augmentation radius: rpaw=2.9 a.u.
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)

Exchange-correlation functional: GGA_PBE
Electronic structure (core/val): [Xe 5d10 4f14] 6s2 6p4
Augmentation radius: rpaw=2.9 a.u.
Delta factor: Δ-value= 0.194 meV, Δ1-value= 0.338 meV
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)


 

 


Last modification: september 15, 2014
Webmaster (this page): M. Torrent