JTH PAW atomic datasets for element Indium (In)

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 5p1
Augmentation radius: 2.51 a.u.
Delta factor: Δ-value= 0.208 meV, Δ1-value= 0.637 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): [Kr] 4d10 5s2 5p1
Augmentation radius: 2.51 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)

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Kr 4d10] 5s2 5p1
Augmentation radius: 2.90 a.u.
Delta factor: Δ-value= 0.838 meV, Δ1-value= 2.544 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)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p1
Augmentation radius: 2.90 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): [Kr] 4d10 5s2 5p1
Augmentation radius: 2.51 a.u.
Delta factor: Δ-value= 0.185 meV, Δ1-value= 0.588 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: GGA - PBE
Electronic structure ([core] val): [Kr 4d10] 5s2 5p1
Augmentation radius: 2.90 a.u.
Delta factor: Δ-value= 0.842 meV, Δ1-value= 2.556 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): [Kr] 4d10 5s2 5p1
Augmentation radius: 2.51 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)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Kr 4d10] 5s2 5p1
Augmentation radius: 2.90 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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