NLSPLINE: Difference between revisions
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Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable. | Description: construct the PAW projectors in reciprocal space using spline interpolation so that they are ''k''-differentiable. | ||
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For {{TAG|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG|LREAL}}=.FALSE.) are set up using a spline interpolation so that they are ''k''-differentiable. This | For {{TAG|NLSPLINE}}=.TRUE., the PAW projectors in reciprocal space ({{TAG|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 {{TAG|NLSPLINE}}=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts are are calculated, i.e. if and only if {{TAG|LREAL}}=.FALSE. and {{TAG|LCHIMAG}}=.TRUE. As this option also gives slightly different total energies, it is advised to use the default {{TAG|NLSPLINE}}=.FALSE. in all other calculations for reasons of compatibility. | |||
Real space projectors are ''k''-differentiable by construction, hence do not require to set {{TAG|NLSPLINE}}=.TRUE. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 16:44, 26 February 2020
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 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 Sections
LCHIMAG, DQ, ICHIBARE, LNMR_SYM_RED