LBONE: Difference between revisions
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AE-partial waves are solutions of the scalar-relativistic Kohn-Sham | 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. | 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. {{Cite|dewijs:jcp:2017}}. | The latter is not retained on the POTCAR, but approximately restored when {{TAG|LBONE}}=.TRUE. {{Cite|dewijs:laskowski:jcp:2017}}. | ||
{{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. | ||
Revision as of 08:52, 26 February 2025
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.