LNMRLEG - Revision history

Huebsch: Huebsch moved page Construction:LNMRLEG to LNMRLEG without leaving a redirect

2026-02-17T15:03:31Z

Huebsch moved page Construction:LNMRLEG to LNMRLEG without leaving a redirect

← Older revision

Revision as of 15:03, 17 February 2026

Huebsch at 15:03, 17 February 2026

2026-02-17T15:03:14Z

← Older revision		Revision as of 15:03, 17 February 2026
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	Description: {{TAG\|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE\|OUTCAR}} according to the old format (pre-version 6.6.0).		Description: {{TAG\|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE\|OUTCAR}} according to the old format (pre-version 6.6.0).
	----		----
	~~{{not released}}~~
	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 6.6.0, 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:

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	{{NB\|mind\|In legacy mode, the chemical shift (the negative of the chemical shielding) is always printed, even if {{TAG\|LNMRSHIELD}} {{=}} .TRUE..}}		{{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}}		{{TAG\|LCHIMAG}}, {{TAG\|INMRPRINT}}
	== References ==		== References ==
	~~<!--~~ [[Category:INCAR tag]][[Category:NMR]] ~~-->~~		[[Category:INCAR tag]][[Category:NMR]]

Csheldon at 08:56, 29 January 2026

2026-01-29T08:56:06Z

← Older revision		Revision as of 08:56, 29 January 2026
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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 6.5.2).		Description: {{TAG\|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE\|OUTCAR}} according to the old format (pre-version 6.6.0).
	----		----
	{{not released}}		{{not released}}
	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 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 6.6.0, 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:

	<pre>		<pre>

Csheldon at 14:17, 21 March 2025

2025-03-21T14:17:02Z

← Older revision		Revision as of 14:17, 21 March 2025
Line 44:		Line 44:
	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|LCHIMAG}}		{{FILE\|LCHIMAG}}
			== References ==
	<!-- [[Category:INCAR tag]][[Category:NMR]] -->		<!-- [[Category:INCAR tag]][[Category:NMR]] -->

Csheldon at 14:16, 21 March 2025

2025-03-21T14:16:38Z

← Older revision		Revision as of 14:16, 21 March 2025
Line 7:		Line 7:
	----		----
	{{not released}}		{{not released}}
	~~<!--~~
	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 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 6.5.2, the output format for NMR properties was updated. The legacy format is as presented below (see {{TAG\|LCHIMAG}} for the current version). The 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:

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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\|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 ==

Csheldon at 14:06, 21 March 2025

2025-03-21T14:06:51Z

← Older revision		Revision as of 14:06, 21 March 2025
Line 43:		Line 43:
	*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\|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]] -->

Csheldon at 14:06, 21 March 2025

2025-03-21T14:06:42Z

← Older revision		Revision as of 14:06, 21 March 2025
Line 8:		Line 8:
	{{not released}}		{{not released}}
	<!--		<!--
	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 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:

	<pre>		<pre>
Line 43:		Line 43:
	*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..}}
	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|LCHIMAG}}		{{FILE\|LCHIMAG}}

	<!-- [[Category:INCAR tag]][[Category:NMR]] -->		<!-- [[Category:INCAR tag]][[Category:NMR]] -->

Csheldon at 13:53, 21 March 2025

2025-03-21T13:53:22Z

← Older revision		Revision as of 13:53, 21 March 2025
Line 1:		Line 1:
	{{DISPLAYTITLE:LNMRLEG}}		{{DISPLAYTITLE:LNMRLEG}}
	{{TAGDEF\|LNMRLEG\|.TRUE.{{!}} .FALSE.}}		{{TAGDEF\|LNMRLEG\|.TRUE.{{!}} .FALSE.}}
	{{DEF\|LNMRLEG\|.FALSE.}}
			{{DEF\|LNMRLEG\|.FALSE.\|}}

	Description: {{TAG\|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE\|OUTCAR}} according to the old format (pre-version 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).

Csheldon at 13:52, 21 March 2025

2025-03-21T13:52:39Z

← Older revision		Revision as of 13:52, 21 March 2025
Line 6:		Line 6:
	----		----
	{{not released}}		{{not released}}

	<!--		<!--
	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:
Line 43:		Line 42:
	*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.}}
	-->		-->

	== Related tags and articles ==		== Related tags and articles ==
	{{FILE\|LCHIMAG}}		{{FILE\|LCHIMAG}}

	<!-- [[Category:INCAR tag]][[Category:NMR]] -->		<!-- [[Category:INCAR tag]][[Category:NMR]] -->

Csheldon at 13:52, 21 March 2025

2025-03-21T13:52:30Z

@@ Line 1: / Line 1: @@
 {{DISPLAYTITLE:LNMRLEG}}
 {{TAGDEF|LNMRLEG|.TRUE.{{!}} .FALSE.}}
-{{DEF|LPOSNICS|.FALSE.}}
+{{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}}
 == Related tags and articles ==