LVGVCALC: Difference between revisions
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{{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 and | 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.'' {{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 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).