LNMRLEG: Difference between revisions
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*The lower block has the contributions due to the frozen PAW cores added. These core contributions are rigid {{Cite|gregor:jcp:1999}}. They depend on {{FILE|POTCAR}} and are isotropic, i.e. affect neither SPAN nor SKEW.}} | *The lower block has the contributions due to the frozen PAW cores added. These core contributions are rigid {{Cite|gregor:jcp:1999}}. They depend on {{FILE|POTCAR}} and are isotropic, i.e. affect neither SPAN nor SKEW.}} | ||
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{{NB| | {{NB|mind|In legacy mode, the chemical shift (the negative of the chemical shielding) is always printed, even if {{TAG|LNMRSHIELD}} {{=}} .TRUE..}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{FILE|LCHIMAG}} | {{FILE|LCHIMAG}} | ||
<!-- [[Category:INCAR tag]][[Category:NMR]] --> | <!-- [[Category:INCAR tag]][[Category:NMR]] --> | ||
Revision as of 14:06, 21 March 2025
LNMRLEG = .TRUE.| .FALSE.
| Default: LNMRLEG | = .FALSE. |
Description: LNMRLEG controls whether VASP prints NMR properties to OUTCAR according to the old format (pre-version 6.5.2).
Warning: Not yet released!
This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.
| Mind: In legacy mode, the chemical shift (the negative of the chemical shielding) is always printed, even if LNMRSHIELD = .TRUE.. |
Related tags and articles