LVGVCALC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 5: | Line 5: | ||
{{TAG|LVGVCALC}} is available as of VASP.6.4.0. | {{TAG|LVGVCALC}} is available as of VASP.6.4.0. | ||
---- | ---- | ||
When performing a chemical shift calculation the standard ''pGv'' susceptibility | When performing a chemical shift calculation the standard ''pGv'' susceptibility is calculated and used in the calculation of the CSA tensor {{Cite|yates:prb:2007}}. 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.'' | The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.'' {{Cite|avezac:prb:2007}}. | ||
In VASP its ultra-soft generalization is used | In VASP its ultra-soft generalization is used {{Cite|dewijs:havenith:jcp:2021}}. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 09:01, 26 February 2025
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 is calculated and used in the calculation of the CSA tensor [1]. 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 [math]\displaystyle{ \mathbf{G=0} }[/math] 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].
Related tags and articles
References
- ↑ J. R. Yates, C. J. Pickard, and F. Mauri, Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials, Phys. Rev. B 76, 024401 (2007).
- ↑ M. d'Avezac, N. Marzari, and F. Mauri, Spin and orbital magnetic response in metals: Susceptibility and NMR shifts, Phys. Rev. B 76, 165122 (2007).
- ↑ G.A. de Wijs, G. Kresse, R. W. A. Havenith, and M. Marsman, Spin and orbital magnetic response in metals: Susceptibility and NMR shifts, J. Chem. Phys. 155, 234101 (2021).
Cite error: <ref> tag with name "yates:prb:07" defined in <references> is not used in prior text.
Cite error: <ref> tag with name "avezac:prb:01" defined in <references> is not used in prior text.
Cite error: <ref> tag with name "dewijs:jcp:18" defined in <references> is not used in prior text.