[Pw_forum] HgTe

[Pascal BOULET]

Dear Sara,

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.

Pascal

sara barati <sara.barati1990 at gmail.com> wrote:
Dear all
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._______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130626/8943829e/attachment.html>