JTH PAW atomic datasets for element Antimony (Sb)

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): [Kr] 4d10 5s2 5p3
Augmentation radius: 2.40 a.u.
Delta factor: Δ-value= 0.265 meV, Δ1-value= 0.497 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): [Kr] 4d10 5s2 5p3
Augmentation radius: 2.40 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)

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Kr 4d10] 5s2 5p3
Augmentation radius: 2.31 a.u.
Delta factor: Δ-value= 0.806 meV, Δ1-value= 1.506 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.2.0.4 (input file)
Core wavefunction file (XML): corewf file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p3
Augmentation radius: 2.31 a.u.
Suggested PW cut-off energies: low= 10.0 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): [Kr] 4d10 5s2 5p3
Augmentation radius: 2.40 a.u.
Delta factor: Δ-value= 0.274 meV, Δ1-value= 0.513 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: GGA - PBE
Electronic structure ([core] val): [Kr 4d10] 5s2 5p3
Augmentation radius: 2.31 a.u.
Delta factor: Δ-value= 0.939 meV, Δ1-value= 1.754 meV
Suggested PW cut-off energies: low= 10.0 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): [Kr] 4d10 5s2 5p3
Augmentation radius: 2.40 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)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p3
Augmentation radius: 2.31 a.u.
Suggested PW cut-off energies: low= 10.0 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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