LNMR SYM RED: Difference between revisions
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{{DISPLAYTITLE:LNMR_SYM_RED}} | {{DISPLAYTITLE:LNMR_SYM_RED}} | ||
{{TAGDEF|LNMR_SYM_RED| .TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LNMR_SYM_RED| .TRUE. {{!}} .FALSE. | .FALSE.}} | ||
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{{sc|LNMR_SYM_RED|Examples|Examples that use this tag}} | {{sc|LNMR_SYM_RED|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category: | [[Category:INCAR tag]][[Category:NMR]][[Category:Symmetry]] | ||
Latest revision as of 14:33, 17 October 2024
LNMR_SYM_RED = .TRUE. | .FALSE.
Default: LNMR_SYM_RED = .FALSE.
Description: discard symmetry operations that are not consistent with the way k-space derivatives are calculated in the linear-response calculations of chemical shifts.
The star on which the k-space derivative is calculated is oriented along the cartesian directions in k space. If the symmetry operations in k space do not map this star onto itself, erroneous results can be obtained. To check for such operations, set LNMR_SYM_RED=.TRUE.. VASP then disregards such operations and the resulting first Brillouin zone (IBZ) is larger. In case of any doubt set LNMR_SYM_RED=.TRUE.
| Warning: It matters how the real-space-lattice vectors are set up relative to the cartesian coordinates in the POSCAR file. |
It determines the orientation of the k-space star and, hence, can affect the efficiency via the number of k-points in the IBZ.