PAW atomic dataset(s) for rhenium

 

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

 


JTH PAW atomic datasets for element Re

 

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): [Kr 4d10 4f14] 5s2 5p6 6s2 5d5
Augmentation radius: rpaw=2.4 a.u.
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)

Exchange-correlation functional: GGA_PBE
Electronic structure (core/val): [Kr 4d10 4f14] 5s2 5p6 6s2 5d5
Augmentation radius: rpaw=2.4 a.u.
Delta factor: Δ-value= 0.885 meV, Δ1-value= 0.487 meV
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)


 

 


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