JTH PAW atomic datasets for element Lithium (Li)

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): [] 1s2 2s1 2p0
Augmentation radius: 1.60 a.u.
Delta factor: Δ-value= 0.011 meV, Δ1-value= 0.121 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): [] 1s2 2s1 2p0
Augmentation radius: 1.60 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): [] 1s2 2s1 2p0
Augmentation radius: 1.60 a.u.
Delta factor: Δ-value= 0.019 meV, Δ1-value= 0.198 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): [] 1s2 2s1 2p0
Augmentation radius: 1.60 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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