On Tue, Jan 29, 2019 at 11:24 AM LEUNG Clarence <[email protected]> wrote:
When choosing the pseudopotential, it is noted that there are > two pseudopotentials, Scalar Relativistic v.s. fully relativistic > pseudopotential, what is the main difference？ > in practice? fully relativistic pseudopotentials are needed if one is interested to spin-orbit effects or to heavy elements. Otherwise, one typically uses scalar-relativistic pseudopotentials that account for most of the relativistic effects in light atoms. Paolo > > For example, for Ni, > > Pseudopotential type: USPP > Element: Ni > Functional: PBE > Suggested minimum cutoff for wavefunctions: 75. Ry > Suggested minimum cutoff for charge density: 476. Ry > The Pseudo was generated with a Scalar-Relativistic Calculation > Local Potential by smoothing AE potential with Bessel fncs, cutoff > radius: 1.5000 > > > the suggested cutiff is 75 Ry, it is so large for me. > > > Best regards, > Clarence > City University of Hong kong > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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