JTH PAW atomic datasets for element Calcium (Ca)

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): [Ne] 3s2 3p6 4s2 3d0
Augmentation radius: 1.91 a.u.
Delta factor: Δ-value= 0.205 meV, Δ1-value= 0.842 meV
Suggested PW cut-off energies: low= 12.0 Ha, medium= 12.0 Ha, high= 12.0 Ha
Generator: atompaw-4.0.0.8 (input file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Ne] 3s2 3p6 4s2 3d0
Augmentation radius: 1.91 a.u.
Suggested PW cut-off energies: low= 10.0 Ha, medium= 10.0 Ha, high= 10.0 Ha
Generator: atompaw-4.0.0.8 (input file)


 

 

Last modification: sept 15, 2014
Webmaster (this page): M. Torrent, F. Jollet