PAW atomic dataset(s) for lithium

 

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

 


JTH PAW atomic datasets for element Li

 

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): 1s2 2s1
Augmentation radius: rpaw=1.6 a.u.
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)

Exchange-correlation functional: GGA_PBE
Electronic structure (core/val): 1s2 2s1
Augmentation radius: rpaw=1.6 a.u.
Delta factor: Δ-value= 0.052 meV, Δ1-value= 0.562 meV
Generator: atompaw 4.0.0.8 (input file included in the dataset itself)


 

 


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