NLSPLINE: Difference between revisions
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[[Category:INCAR]] | [[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]] | ||
Revision as of 11:17, 3 March 2019
NLSPLINE = .TRUE. | .FALSE.
Default: NLSPLINE = .FALSE.
Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are k-differentiable.
For NLSPLINE=.TRUE., the PAW projectors in reciprocal space (LREAL=.FALSE.) are set up using a spline interpolation so that they are k-differentiable. This only slightly affects the chemical shifts themselves, but can have impact on the susceptibility contribution (the aforementioned Eq. 47). It is advised to set NLSPLINE=.TRUE., only in case of chemical shift calculations. Since this option also gives slightly different total energies, it is advised to use the default NLSPLINE=.FALSE. for compatibility in all other calculations.
Real space projectors (LREAL≠.FALSE.) are k-differentiable by construction.
Related Tags and Sections
LCHIMAG, DQ, ICHIBARE, LNMR_SYM_RED