LBONE: Difference between revisions
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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. | {{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 articless == | == Related tags and articless == | ||
Latest revision as of 15:04, 12 December 2022
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] LBONE only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default.