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 <sohailphys...@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 > -------------------------------------------------------------------- > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr Afin de respecter l'environnement, merci de n'imprimer cet email que si nécessaire.
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