NLSPLINE: Difference between revisions

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.

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 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 only slightly affects the chemical shifts themselves, but can have impact on the susceptibility contribution (the aforementioned Eq. 47). It is advised to set {{TAG|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 {{TAG|NLSPLINE}}=.FALSE. for compatibility in all other calculations.
+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.
-Real space projectors ({{TAG|LREAL}}&ne;.FALSE.) are ''k''-differentiable by construction.
+It is advised to set {{TAG|NLSPLINE}}=.TRUE. if and only if PAW projectors are applied in reciprocal space and chemical shifts 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.
-== Related Tags and Sections ==
+Real-space projectors are ''k'' differentiable by construction, hence do not require to set {{TAG|NLSPLINE}}=.TRUE.
+== Related tags and articles ==
 {{TAG|LCHIMAG}},
 {{TAG|DQ}},
@@ Line 15: / Line 17: @@
 {{sc|NLSPLINE|Examples|Examples that use this tag}}
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-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]
+[[Category:INCAR tag]][[Category:Projector-augmented-wave method]][[Category:Crystal momentum]]