PAW atomic dataset(s) for zirconium

 

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

 


JTH PAW atomic datasets for element Zr

 

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): [Ar 3d10] 4s2 4p6 5s1 4d3
Augmentation radius: rpaw=2.21 a.u.
Delta factor: Δ-value= 0.245 meV, Δ1-value= 0.336 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): [Ar 3d10] 4s2 4p6 5s1 4d3
Augmentation radius: rpaw=2.21 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