PAW atomic dataset(s) for yttrium

 

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

 


JTH PAW atomic datasets for element Y

 

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): [Ar 3d10] 4s2 4p6 5s2 4d1
Augmentation radius: rpaw=2.21 a.u.
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)

Exchange-correlation functional: GGA_PBE
Electronic structure (core/val): [Ar 3d10] 4s2 4p6 5s2 4d1
Augmentation radius: rpaw=2.21 a.u.
Delta factor: Δ-value= 0.333 meV, Δ1-value= 0.737 meV
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)


 

 


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