[QE-users] Scalar Relativistic v.s. fully relativistic pseudopotential
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
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.
City University of Hong kong
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