[Pw_forum] Relativistic pseudopotential for Zr

[Pascal Boulet]

Hello,

You can find various flavors of relativistic pseudo potentials for Zr (and S) in the pslibrary. See http://www.quantum-espresso.org/pseudopotentials/pslibrary/

HTH,
Pascal


Le 11 mai 2016 à 21:23, Sohail Ahmad <sohailphysics at yahoo.co.in> a écrit :

> Dear QE users
> I wish to study spin orbit effect in ZrS2.
> Unfortunately, relativistic pseudopotential is not available for Zr on QE website.
> Can we use scalar relativistic for Zr and fully relativistic for S for SOC calculation?
> Can anyone provide me fully relativistic pseudopotential for Zr?
> Best Wishes
> --------------------------------------------------------------------- 
> Dr. Sohail Ahmad
> King Khalid University
> Abha, Saudi Arabia
> --------------------------------------------------------------------
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--
Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE
Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille
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