JTH PAW atomic datasets for element Iron (Fe)

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): [Ne] 3s2 3p6 4s1 3d7
Augmentation radius: 2.12 a.u.
Delta factor: Δ-value= 0.557 meV, Δ1-value= 0.763 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.12 (input file)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ne] 3s2 3p6 4s1 3d7
Augmentation radius: 2.12 a.u.
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.12 (input file)


 

 

Last modification: march 30, 2016
Webmaster (this page): M. Torrent, F. Jollet