LVGVAPPL: Difference between revisions
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Latest revision as of 15:51, 3 March 2025
LVGVAPPL = .TRUE. | .FALSE.
Default: LVGVAPPL = .FALSE.
Description: LVGVAPPL determines whether the vGv orbital magnetic susceptibility is applied in the calculation of the CSA tensor.
LVGVAPPL is available as of VASP.6.4.0.
When performing a chemical shift calculation the standard pGv susceptibility is used to calculate the [math]\displaystyle{ \mathbf{G=0} }[/math] contribution to the CSA tensor by default. This can be overruled with LVGVAPPL. In case LVGVAPPL is true, the vGv susceptibility is applied for the calculation of the [math]\displaystyle{ \mathbf{G=0} }[/math] contribution to the CSA tensor. For details see LVGVCALC.