DQ: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|DQ|[real]| 0.001}} Description: step size for the finite difference ''k''-space derivative in the linear response calculation of chemical shifts. ---- Typical values fo…') |
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{{TAG|NLSPLINE}} | {{TAG|NLSPLINE}} | ||
== Example Calculations using this Tag == | |||
{{TAG|Alpha-AlF3}}, {{TAG|Alpha-SiO2}} | |||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 11:46, 21 February 2017
DQ = [real]
Default: DQ = 0.001
Description: step size for the finite difference k-space derivative in the linear response calculation of chemical shifts.
Typical values for DQ are in the range [0.001 - 0.003]. The default is often sufficient.
Related Tags and Sections
LCHIMAG, ICHIBARE, LNMR_SYM_RED, NLSPLINE