[Pw_forum] HgTe

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Jun 26 12:32:40 CEST 2013

On 06/26/2013 10:51 AM, sara barati 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 6s^2 6p^0 5d^10 5f^0  valance 
> orbitals for Hg. But in some pseudopotentials for Hg in espresso these 
> orbitals are 6s^2 6p^0.5 5d^9.5 5f^0 .
> Which one is correct?
> could anyone help me with this?

Dear Sara,
as long as the pseudopotential is transferable (i.e. it is a good 
pseudopotential), the configuration used for the reference isolated atom 
does not matter.

best regards

Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5

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