JTH PAW atomic datasets for element Rhodium (Rh)

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): [Ar 3d10] 4s2 4p6 4d8 5s1
Augmentation radius: 2.21 a.u.
Delta factor: Δ-value= 0.335 meV, Δ1-value= 0.277 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 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): [Ar 3d10] 4s2 4p6 4d8 5s1
Augmentation radius: 2.21 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 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): [Ar 3d10] 4s2 4p6 4d8 5s1
Augmentation radius: 2.21 a.u.
Delta factor: Δ-value= 0.721 meV, Δ1-value= 0.597 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ar 3d10] 4s2 4p6 4d8 5s1
Augmentation radius: 2.21 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.2.0.4 (input file)


 

 

Last modification: Dec 1, 2025
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