LNMRLEG: Difference between revisions
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{{DISPLAYTITLE:LNMRLEG}} | {{DISPLAYTITLE:LNMRLEG}} | ||
{{TAGDEF|LNMRLEG|.TRUE.{{!}} .FALSE.}} | {{TAGDEF|LNMRLEG|.TRUE.{{!}} .FALSE.}} | ||
{{DEF| | {{DEF|LNMRLEG|.FALSE.}} | ||
Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre 6.5.2). | Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre-version 6.5.2). | ||
---- | ---- | ||
{{not released}} | {{not released}} | ||
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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: | |||
<pre> | |||
--------------------------------------------------------------------------------- | |||
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 | |||
--------------------------------------------------------------------------------- | |||
</pre> | |||
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 <code>ISO_SHIFT</code>, <code>SPAN</code>, and <code>SKEW</code>. | |||
{{NB|important| | |||
*The columns excluding the <math>\mathbf{G=0}</math> contribution are useful for supercell calculations on molecules. | |||
*The columns including the <math>\mathbf{G=0}</math> contribution are for crystals. | |||
*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.}} | |||
--> | |||
== Related tags and articles == | == Related tags and articles == | ||
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