LNMRCAR
LNMRCAR = .TRUE. | .FALSE.
Default: LNMRCAR = .TRUE.
Description: Write the NMRCAR.magres file for EFG calculations and chemical shielding calculations.
When calculating the chemical shieldings or calculating the electric field gradient, LNMRCAR = T writes the NMRCAR.magres in Magres format. Mind that, while the Magres format does not clearly state if the macroscopic susceptibility should be included, here it is included in the chemical shielding.
Related tags and articles
Calculating the chemical shieldings