LNMRSHIELD
LNMRSHIELD = .TRUE.| .FALSE.
| Default: LNMRSHIELD | = .TRUE. |
Description: LNMRSHIELD controls whether the shielding or shift is printed.
| Mind: Available as of VASP 6.6.0 |
The chemical shielding [math]\displaystyle{ \sigma_{ij} }[/math] is printed by default (i.e. LNMRSHIELD = .TRUE.) in the OUTCAR file. When LNMRSHIELD = .FALSE. is set, the chemical shift [math]\displaystyle{ \delta_{ij} }[/math] is printed instead ([math]\displaystyle{ \delta_{i,j} = -\sigma_{ij} }[/math]), as was the default prior to VASP.6.6.0.
| Mind: The NICS is always shielding and is unaffected by LNMRSHIELD. |