NLSPLINE: Difference between revisions
No edit summary |
No edit summary |
||
| (One intermediate revision by one other user not shown) | |||
| Line 18: | Line 18: | ||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Projector-augmented-wave method]][[Category:Crystal momentum]] | ||
Latest revision as of 11:38, 21 October 2024
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 improves the susceptibility contribution to the chemical shifts. It only slightly affects the other contributions to the chemical shifts.
It is advised to set NLSPLINE=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts are calculated, i.e., if and only if LREAL=.FALSE. and LCHIMAG=.TRUE. As this option also gives slightly different total energies, it is advised to use the default NLSPLINE=.FALSE. in all other calculations for reasons of compatibility.
Real-space projectors are k differentiable by construction, hence do not require to set NLSPLINE=.TRUE.
Related tags and articles
LCHIMAG, DQ, ICHIBARE, LNMR_SYM_RED