JTH PAW atomic datasets for element Tin (Sn)

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): [Kr 4d10] 5s2 5p2
Augmentation radius: 2.70 a.u.
Delta factor: Δ-value= 0.726 meV, Δ1-value= 1.638 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): [Kr] 4d10 5s2 5p2
Augmentation radius: 2.51 a.u.
Delta factor: Δ-value= 0.106 meV, Δ1-value= 0.239 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): [Kr 4d10] 5s2 5p2
Augmentation radius: 2.70 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): [Kr] 4d10 5s2 5p2
Augmentation radius: 2.51 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