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 improves the susceptibility contribution to the chemical shifts. It only slightly affects the other contributions to the chemical shifts.
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.
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.


Real space projectors are ''k''-differentiable by construction, hence do not require to set {{TAG|NLSPLINE}}=.TRUE.
Real-space projectors are ''k'' differentiable by construction, hence do not require to set {{TAG|NLSPLINE}}=.TRUE.


== Related Tags and Sections ==
== Related tags and articles ==
{{TAG|LCHIMAG}},
{{TAG|LCHIMAG}},
{{TAG|DQ}},
{{TAG|DQ}},
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[[Category:INCAR]][[Category:Electronic Minimization]][[Category:PAW]]
[[Category:INCAR]][[Category:Electronic minimization]][[Category:PAW]]

Revision as of 14:59, 6 April 2022

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

Examples that use this tag