LVGVCALC: Difference between revisions
No edit summary |
No edit summary |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{TAGDEF|LVGVCALC|.TRUE. {{!}} .FALSE. | .TRUE.}} | {{TAGDEF|LVGVCALC|.TRUE. {{!}} .FALSE. | .TRUE.}} | ||
Description: {{TAG|LVGVCALC}} switches on calculation of the ''vGv'' expression for the orbital magnetic susceptibility. | |||
Description: {{TAG|LVGVCALC}} | |||
{{TAG|LVGVCALC}} is available as of VASP.6.4.0. | |||
---- | ---- | ||
When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. | When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. {{TAG|LVGVAPPL}} determines whether the ''vGv'' or ''pGv'' result is applied in the calculation of the <math>\mathbf{G=0}</math> contribution to the CSA tensor. | ||
The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/> | The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/> | ||
In VASP its ultra-soft generalization is used.<ref name="dewijs:jcp:18"/> | |||
== Related tags and articles == | == Related tags and articles == | ||
| Line 14: | Line 16: | ||
<references> | <references> | ||
<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref> | <ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref> | ||
<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref> | <ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. d'Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref> | ||
<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref> | |||
</references> | </references> | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
Latest revision as of 14:50, 16 February 2023
LVGVCALC = .TRUE. | .FALSE.
Default: LVGVCALC = .TRUE.
Description: LVGVCALC switches on calculation of the vGv expression for the orbital magnetic susceptibility.
LVGVCALC is available as of VASP.6.4.0.
When performing a chemical shift calculation the standard pGv susceptibility[1] is calculated and used in the calculation of the CSA tensor. When LVGVCALC is true, the magnetic susceptibility is also calculated with the vGv approximation. LVGVAPPL determines whether the vGv or pGv result is applied in the calculation of the contribution to the CSA tensor.
The vGv expression for the orbital susceptibility was introduced by d'Avezac et al.[2] In VASP its ultra-soft generalization is used.[3]