JTH PAW atomic datasets for element Thallium (Tl)

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): [Xe 4f14] 5d10 6s2 6p1
Augmentation radius: 2.42 a.u.
Delta factor: Δ-value= 0.045 meV, Δ1-value= 0.160 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)

Status: recommended
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Xe 4f14] 5d10 6s2 6p1
Augmentation radius: 2.42 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)

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p1
Augmentation radius: 2.90 a.u.
Delta factor: Δ-value= 0.339 meV, Δ1-value= 1.185 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): [Xe 4f14 5d10] 6s2 6p1
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): [Xe 4f14] 5d10 6s2 6p1
Augmentation radius: 2.42 a.u.
Delta factor: Δ-value= 0.113 meV, Δ1-value= 0.406 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: GGA - PBE
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p1
Augmentation radius: 2.90 a.u.
Delta factor: Δ-value= 0.239 meV, Δ1-value= 0.833 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): [Xe 4f14] 5d10 6s2 6p1
Augmentation radius: 2.42 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)

Status: light
Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p1
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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