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.}}



Revision as of 15:56, 7 April 2022

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.

Related tags and articles

LCHIMAG, DQ, ICHIBARE, NLSPLINE

Examples that use this tag


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