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

LEUNG Clarence liangxy123 at hotmail.com
Tue Jan 29 11:23:37 CET 2019

Dear QE users,

When I choosing the psedopetential, it is noted that there are two pseudopotentials, Scalar Relativistic v.s. fully relativistic pseudopotential, what is the main difference?

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,
City University of Hong kong

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