NICS: Difference between revisions

Latest revision as of 14:19, 21 March 2025

   Warning: Not yet released!

This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.

The NICS file contains the NMR nucleus-independent chemical shielding (NICS) in ppm. It is written if NUCIND = .TRUE. is set and no POSNICS is present. The format is the same as CHGCAR with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor $\sigma_{ij}$ : $\sigma_{xx}$ , $\sigma_{xy}$ , $\sigma_{xz}$ , $\sigma_{yx}$ , $\sigma_{yy}$ , $\sigma_{yz}$ , $\sigma_{zx}$ , $\sigma_{zy}$ , and $\sigma_{zz}$ .

@@ Line 1: / Line 1: @@
 {{not released}}
-The {{FILE|NICS}} file contains the NMR nuclear-independent chemical shift (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <math>\sigma_{yz}</math>, <math>\sigma_{zx}</math>, <math>\sigma_{zy}</math>, and <math>\sigma_{zz}</math>.
+The {{FILE|NICS}} file contains the NMR nucleus-independent chemical shielding (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set and no {{FILE|POSNICS}} is present. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <math>\sigma_{yz}</math>, <math>\sigma_{zx}</math>, <math>\sigma_{zy}</math>, and <math>\sigma_{zz}</math>.
 == Related tags and articles ==
@@ Line 8: / Line 8: @@
 {{TAG|LNICSALL}}
-== References ==
+[[Category:INCAR tag]][[Category:NMR]]
-<!--[[Category:INCAR tag]][[Category:NMR]]-->