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= 0.554 meV, Δ1-value= 0.760 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf 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-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)


Following datasets are "light" versions with less radial points
Status: light
Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Ne] 3s2 3p6 4s1 3d7
Augmentation radius: 2.12 a.u.
Delta factor: Δ-value= 0.552 meV, Δ1-value= 0.757 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
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-4.2.0.4 (input file)


 

 

Last modification: Dec 1, 2025
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