pascal.boulet at univ-amu.fr
Wed Jun 26 13:27:51 CEST 2013
Both pseudos may/should be correct. If they are "well-behaved" pseudos, they should give the same results (unless the 6s26p0.55d9.55f0 pseudo has been designed for a special purpose). Anyway, in any circumstances you have to check the validity of the pseudo.
sara barati <sara.barati1990 at gmail.com> wrote:
I Want to calculate structrul properties of HgTe with espresso .For thise I convert pseudopotentials 80-Hg-GGA.fhi and 52-Te-GGA .fhi from abinit with upftools. I use 6s26p05d105f0 valance orbitals for Hg. But in some pseudopotentials for Hg in espresso these orbitals are 6s26p0.55d9.55f0.
Which one is correct?
could anyone help me with this?
I attached the converted file to this email._______________________________________________
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