JTH PAW atomic datasets for element Gold (Au)

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 6s1 6p0
Augmentation radius: 2.50 a.u.
Delta factor: Δ-value= 1.108 meV, Δ1-value= 1.323 meV
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.0.0.8 (input file)

Exchange-correlation functional: LDA - PW
Electronic structure ([core] val): [Xe 4f14] 5d10 6s1 6p0
Augmentation radius: 2.50 a.u.
Suggested PW cut-off energies: low= 15.0 Ha, medium= 15.0 Ha, high= 15.0 Ha
Generator: atompaw-4.0.0.8 (input file)


 

 

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