[QE-users] Scalar Relativistic v.s. fully relativistic pseudopotential

Paolo Giannozzi p.giannozzi at gmail.com
Wed Jan 30 16:25:16 CET 2019

On Tue, Jan 29, 2019 at 11:24 AM LEUNG Clarence <liangxy123 at hotmail.com>

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.


> 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
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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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