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.

 

Exchange-correlation functional: GGA - PBE
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p1
Augmentation radius: 2.91 a.u.
Delta factor: Δ-value= 0.261 meV, Δ1-value= 0.912 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.12 (input file)

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= 0.056 meV, Δ1-value= 0.201 meV
Suggested PW cut-off energies: low= 10.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.12 (input file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Xe 4f14 5d10] 6s2 6p1
Augmentation radius: 2.91 a.u.
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.12 (input 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-4.0.0.12 (input file)


 

 

Last modification: march 30, 2016
Webmaster (this page): M. Torrent, F. Jollet