JTH PAW atomic datasets for element Hydrogen (H)

These atomic data have been carefully tested against all-electron calculations and other available atomic datasets. However, they are provided without warranty. They are recommended for use, but they have to be tested again by users.
Some reference results are given here.

 

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.90 a.u.
Delta factor: Δ-value= 0.249 meV, Δ1-value= 4.187 meV
Suggested PW cut-off energies: low= 20.0 Ha, medium= 20.0 Ha, high= 20.0 Ha
Generator: atompaw-4.0.0.8 (input file)
the small radius leads to "hard" data

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.90 a.u.
Suggested PW cut-off energies: low= 20.0 Ha, medium= 25.0 Ha, high= 25.0 Ha
Generator: atompaw-4.0.0.8 (input file)
the small radius leads to "hard" data


 

 

Last modification: sept 15, 2014
Webmaster (this page): M. Torrent, F. Jollet