[Pw_forum] utilization of different Ultrasoft pseudopotentials

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Fri Mar 27 16:25:57 CET 2009

On Fri, 2009-03-27 at 15:04 +0100, saqib.javaid at ipcms.u-strasbg.fr
> Dear PWSCF users,
> I have question regarding utilization of different type of Ultrasoft
> pseudopotentials. Is it correct to use different type of ultrasoft PS ( like
> rrkjus and Vanderbilt) for different atoms in a given system??? (e.g. one can
> use rrkjus PS of Cobalt and Vanderbilt PS of Mn with same XC functionals in a
> given system)

yes. check out the FAQ.


> With best regards
> Saqib JAVAID
> PhD Student
> University of Strasbourg
> Strasbourg, France.
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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