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.

 

Status: recommended
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.99 a.u.
Delta factor: Δ-value= 0.237 meV, Δ1-value= 3.972 meV
Suggested PW cut-off energies: low= 17.5 Ha, medium= 20.0 Ha, high= 20.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)
small paw radius

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.99 a.u.
Suggested PW cut-off energies: low= 17.5 Ha, medium= 20.0 Ha, high= 20.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)
the small radius leads to "hard" data


Following datasets are "light" versions with less radial points
Status: light
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.99 a.u.
Delta factor: Δ-value= 0.237 meV, Δ1-value= 3.976 meV
Suggested PW cut-off energies: low= 17.5 Ha, medium= 20.0 Ha, high= 20.0 Ha
Generator: atompaw-4.2.0.4 (input file)
small paw radius

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [] 1s1
Augmentation radius: 0.99 a.u.
Suggested PW cut-off energies: low= 17.5 Ha, medium= 20.0 Ha, high= 20.0 Ha
Generator: atompaw-4.2.0.4 (input file)
the small radius leads to "hard" data


 

 

Last modification: Dec 1, 2025
Webmaster (this page): M. Torrent, F. Jollet