ICHIBARE: Difference between revisions

Latest revision as of 15:51, 3 March 2025

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.

References

↑ J. R. Yates, C. J. Pickard, and F. Mauri, Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials, Phys. Rev. B 76, 024401 (2007).

[yates:prb:2007-1] J. R. Yates, C. J. Pickard, and F. Mauri, Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials, Phys. Rev. B 76, 024401 (2007).

[1]

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-{{TAG|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.''{{Cite|yates:prb:2007}}<ref name="yates:prb:07"/>). {{TAG|ICHIBARE}} may be set to 1, 2, or 3. Often the default ({{TAG|ICHIBARE}}=1) is sufficient. A higher {{TAG|ICHIBARE}} results in a substantial increase of the computational load.
+{{TAG|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.''{{Cite|yates:prb:2007}}). {{TAG|ICHIBARE}} may be set to 1, 2, or 3. Often the default ({{TAG|ICHIBARE}}=1) is sufficient. A higher {{TAG|ICHIBARE}} results in a substantial increase of the computational load.
 == Related tags and articles ==
@@ Line 15: / Line 15: @@
 == References ==
-<references>
-<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>
-</references>
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-[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]]
+[[Category:INCAR tag]][[Category:NMR]]