LVGVCALC

From VASP Wiki

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

LCHIMAG, LVGVAPPL

References