LBONE: Difference between revisions
(This previously had the description of LLRAUG.) |
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equation for the spherical atom. These have a large (''A'') and a small (''B'') component. | equation for the spherical atom. These have a large (''A'') and a small (''B'') component. | ||
The latter is not retained on the POTCAR, but approximately restored when {{TAG|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/> | The latter is not retained on the POTCAR, but approximately restored when {{TAG|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/> | ||
{{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 10:00, 24 April 2019
LBONE = .TRUE. | .FALSE.
Default: LBONE = .FALSE.
Description: LBONE adds the small B-component to the chemical shift tensor.
LBONE restores the small B-component of the wave function inside the PAW spheres in the linear-response calculation of the NMR chemical shift tensor. The POTCARs used in VASP are scalar-relativistic and the AE-partial waves are solutions of the scalar-relativistic Kohn-Sham equation for the spherical atom. These have a large (A) and a small (B) component. The latter is not retained on the POTCAR, but approximately restored when LBONE=.TRUE.[1] {{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default.