LNMRLEG: Difference between revisions
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{{DEF|LNMRLEG|.FALSE.|}} | {{DEF|LNMRLEG|.FALSE.|}} | ||
{{Available|6.6.0}} | |||
Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre-version 6. | Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre-version 6.6.0). | ||
---- | ---- | ||
In version 6.6.0, the output format for NMR properties was updated. The legacy format is as presented below (see {{TAG|LCHIMAG}} for the current version). The chemical shielding tensors, <code>UNSYMMETRIZED TENSORS</code> and <code>SYMMETRIZED TENSORS</code> are printed. From the three diagonal values of the symmetrized tensor, 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. | |||
<pre> | <pre> | ||
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*The upper block gives the shielding due to only the electrons included in the SCF calculation. | *The upper block gives the shielding due to only the electrons included in the SCF calculation. | ||
*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.}} | ||
{{NB|mind|In legacy mode, the chemical shift (the negative of the chemical shielding) is always printed, even if {{TAG|LNMRSHIELD}} {{=}} .TRUE..}} | |||
{{NB| | |||
== Related tags and articles == | == Related tags and articles == | ||
{{ | {{TAG|LCHIMAG}}, {{TAG|INMRPRINT}} | ||
== References == | |||
[[Category:INCAR tag]][[Category:NMR]] | |||
Latest revision as of 15:03, 17 February 2026
LNMRLEG = .TRUE.| .FALSE.
| Default: LNMRLEG | = .FALSE. |
| Mind: Available as of VASP 6.6.0 |
Description: LNMRLEG controls whether VASP prints NMR properties to OUTCAR according to the old format (pre-version 6.6.0).
In version 6.6.0, the output format for NMR properties was updated. The legacy format is as presented below (see LCHIMAG for the current version). The chemical shielding tensors, UNSYMMETRIZED TENSORS and SYMMETRIZED TENSORS are printed. From the three diagonal values of the symmetrized tensor, the isotropic chemical "shift" [math]\displaystyle{ \delta_{\mathrm{iso}}\mathrm{[VASP]} }[/math], span [math]\displaystyle{ \Omega }[/math], and skew [math]\displaystyle{ \kappa }[/math] are calculated and printed, see Ref. [1] for unambiguous definitions. Note that [math]\displaystyle{ \kappa }[/math] is ill-defined if [math]\displaystyle{ \Omega = 0 }[/math]. Units are ppm, except for the skew. A typical output is given below:
---------------------------------------------------------------------------------
CSA tensor (J. Mason, Solid State Nucl. Magn. Reson. 2, 285 (1993))
---------------------------------------------------------------------------------
EXCLUDING G=0 CONTRIBUTION INCLUDING G=0 CONTRIBUTION
----------------------------------- -----------------------------------
ATOM ISO_SHIFT SPAN SKEW ISO_SHIFT SPAN SKEW
---------------------------------------------------------------------------------
(absolute, valence only)
1 4598.8125 0.0000 0.0000 4589.9696 0.0000 0.0000
2 291.5486 0.0000 0.0000 282.7058 0.0000 0.0000
3 736.5979 344.8803 1.0000 727.7550 344.8803 1.0000
4 736.5979 344.8803 1.0000 727.7550 344.8803 1.0000
5 736.5979 344.8803 1.0000 727.7550 344.8803 1.0000
---------------------------------------------------------------------------------
(absolute, valence and core)
1 -6536.1417 0.0000 0.0000 -6547.9848 0.0000 0.0000
2 -5706.3864 0.0000 0.0000 -5718.2296 0.0000 0.0000
3 -2369.4015 344.8803 1.0000 -2381.2446 344.8803 1.0000
4 -2369.4015 344.8803 1.0000 -2381.2446 344.8803 1.0000
5 -2369.4015 344.8803 1.0000 -2381.2446 344.8803 1.0000
---------------------------------------------------------------------------------
IF SPAN.EQ.0, THEN SKEW IS ILL-DEFINED
---------------------------------------------------------------------------------
The isotropic chemical shielding for each atom, excluding and including G=0 contributions, as well as the span and skew (descriptions of asymmetry), follow. Finally, core contributions are taken into account for the ISO_SHIFT, SPAN, and SKEW.
Important:
|
| Mind: In legacy mode, the chemical shift (the negative of the chemical shielding) is always printed, even if LNMRSHIELD = .TRUE.. |
Related tags and articles
References
- ↑ J. Mason, Conventions for the reporting of nuclear magnetic shielding (or shift) tensors suggested by participants in the NATO ARW on NMR shielding constants at the University of Maryland, College Park, July 1992, Solid State Nucl. Magn. Reson. 2, 285 (1993).
- ↑ T. Gregor, F. Mauri, and R. Car, A comparison of methods for the calculation of NMR chemical shifts, J. Chem. Phys. 111, 1815 (1999).