LVGVCALC: Difference between revisions
No edit summary |
No edit summary |
||
| (9 intermediate revisions by 2 users 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 | 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 | 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 {{Cite|dewijs:havenith:jcp:2021}}. | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LCHIMAG}} | {{TAG|LCHIMAG}}, {{TAG|LVGVAPPL}} | ||
== References == | == References == | ||
[[Category:INCAR tag]][[Category:NMR | [[Category:INCAR tag]][[Category:NMR]] | ||
Latest revision as of 15:51, 3 March 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).