JTH PAW atomic datasets for element Lead (Pb)

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 6p2
Augmentation radius: 2.40 a.u.
Delta factor: Δ-value= 0.323 meV, Δ1-value= 0.759 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): [Xe 4f14] 5d10 6s2 6p2
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): [Xe 4f14 5d10] 6s2 6p2
Augmentation radius: 2.91 a.u.
Delta factor: Δ-value= 0.398 meV, Δ1-value= 0.925 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 6p2
Augmentation radius: 2.91 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 6p2
Augmentation radius: 2.40 a.u.
Delta factor: Δ-value= 0.419 meV, Δ1-value= 0.985 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): [Xe 4f14 5d10] 6s2 6p2
Augmentation radius: 2.91 a.u.
Delta factor: Δ-value= 0.375 meV, Δ1-value= 0.872 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 6p2
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): [Xe 4f14 5d10] 6s2 6p2
Augmentation radius: 2.91 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
Webmaster (this page): M. Torrent, F. Jollet