NLSPLINE

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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

Examples that use this tag


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