ICHIBARE: Difference between revisions
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{{TAG|LNMR_SYM_RED}}, | {{TAG|LNMR_SYM_RED}}, | ||
{{TAG|NLSPLINE}} | {{TAG|NLSPLINE}} | ||
== Example Calculations using this Tag == | |||
{{TAG|Alpha-AlF3}}, {{TAG|Alpha-SiO2}} | |||
== References == | == References == | ||
Revision as of 16:28, 21 February 2017
ICHIBARE = 1 | 2 | 3
Default: ICHIBARE = 1
Description: determines the order of the finite difference stencil used to calculate the magnetic susceptibility.
ICHIBARE specifies the order of the finite difference stencil used to calculate the magnetic susceptibility (second order derivative in Eq. 47 of Yates et al.[1]). ICHIBARE may be set to 1, 2, or 3. Often the default (ICHIBARE=1) is sufficient. A higher ICHIBARE results in a substantial increase of the computational load.
Related Tags and Sections
LCHIMAG, DQ, LNMR_SYM_RED, NLSPLINE