LNMRLEG: Difference between revisions
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In version 6.5.2, the output format for NMR properties was updated. The legacy format is as presented below (see {{TAG|LCHIMAG}} for the current version). The tensor is processed and its chemical shielding anisotropy (CSA) characteristics are printed in the {{FILE|OUTCAR}}. The tensor is symmetrized (<math>\sigma_{ij} = \sigma_{ji}</math> is enforced) and diagonalized. From the three diagonal values the isotropic chemical "shift" <math>\delta_{\mathrm{iso}}\mathrm{[VASP]}</math>, span <math>\Omega</math>, and skew <math>\kappa</math> are calculated and printed see Ref. {{Cite|mason:ssn:1993}} for unambiguous definitions. Note that <math>\kappa</math> is ill-defined if <math>\Omega = 0</math>. Units are ppm, except for the skew. A typical output is given below: | In version 6.5.2, the output format for NMR properties was updated. The legacy format is as presented below (see {{TAG|LCHIMAG}} for the current version). The tensor is processed and its chemical shielding anisotropy (CSA) characteristics are printed in the {{FILE|OUTCAR}}. The tensor is symmetrized (<math>\sigma_{ij} = \sigma_{ji}</math> is enforced) and diagonalized. From the three diagonal values the isotropic chemical "shift" <math>\delta_{\mathrm{iso}}\mathrm{[VASP]}</math>, span <math>\Omega</math>, and skew <math>\kappa</math> are calculated and printed see Ref. {{Cite|mason:ssn:1993}} for unambiguous definitions. Note that <math>\kappa</math> is ill-defined if <math>\Omega = 0</math>. Units are ppm, except for the skew. A typical output is given below: | ||
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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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== 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 13:52, 21 March 2025
LNMRLEG = .TRUE.| .FALSE.
| Default: LNMRLEG | = .FALSE. | {{{3}}} |
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.
Related tags and articles