LHYPERFINE - Revision history

Csheldon at 11:51, 5 June 2025

2025-06-05T11:51:56Z

← Older revision		Revision as of 11:51, 5 June 2025
Line 39:		Line 39:
	The nuclear gyromagnetic ratios should be specified by means of the {{TAG\|NGYROMAG}}-tag.		The nuclear gyromagnetic ratios should be specified by means of the {{TAG\|NGYROMAG}}-tag.

	A guide for ~~calculating~~ the hyperfine coupling constant ~~can be found [[Calculating~~ the hyperfine coupling constant~~\|here~~]].		A guide for [[Calculating the hyperfine coupling constant\|calculating the hyperfine coupling constant]] is available.

	== Output ==		== Output ==

Csheldon: /* Advice */

2025-04-08T15:21:38Z

Advice

← Older revision		Revision as of 15:21, 8 April 2025
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	==Advice==		==Advice==
	It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.		It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.
	{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are ~~therefore~~ not meaningful ~~as far as we know~~. In future versions of the code, there will be a warning message stating that S has been reset and ~~printing~~ the correct total magnetic moment.}}		{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are likely not meaningful. In future versions of the code, there will be a warning message stating that S has been reset and the correct total magnetic moment will be printed.}}

	== Related tags and articles ==		== Related tags and articles ==

Csheldon: /* Related tags and articles */

2025-03-25T11:28:06Z

Csheldon at 11:24, 25 March 2025

2025-03-25T11:24:25Z

← Older revision		Revision as of 11:24, 25 March 2025
Line 38:		Line 38:

	The nuclear gyromagnetic ratios should be specified by means of the {{TAG\|NGYROMAG}}-tag.		The nuclear gyromagnetic ratios should be specified by means of the {{TAG\|NGYROMAG}}-tag.

			A guide for calculating the hyperfine coupling constant can be found [[Calculating the hyperfine coupling constant\|here]].

	== Output ==		== Output ==

Csheldon at 15:17, 7 March 2025

2025-03-07T15:17:56Z

@@ Line 37: / Line 37: @@
 taken relative to the position of the nucleus '''R'''<sub>I</sub>.
-The nuclear gyromagnetic ratios should be specified by means of the {{TAG|NGYROMAG}}-tag:
+The nuclear gyromagnetic ratios should be specified by means of the {{TAG|NGYROMAG}}-tag.
 == Output ==

Csheldon: /* Input */

2025-03-07T11:07:24Z

Input

← Older revision		Revision as of 11:07, 7 March 2025
Line 61:		Line 61:
	ISPIN = 2		ISPIN = 2
	</pre>		</pre>

	{{NB\|important\|Change the values of {{TAG\|NGYROMAG}} to your corresponding system.}}		{{NB\|important\|Change the values of {{TAG\|NGYROMAG}} to your corresponding system.}}

Csheldon: /* Input */

2025-03-07T11:07:17Z

Input

← Older revision		Revision as of 11:07, 7 March 2025
Line 62:		Line 62:
	</pre>		</pre>

	{{NB\|important\|Change the values of {{TAG\|NGYROMAG}} to your corresponding system~~. {{TAG\|LASPH}} is commented out as for crystals, it is not generally important; however, for molecules, it is very important~~.}}		{{NB\|important\|Change the values of {{TAG\|NGYROMAG}} to your corresponding system.}}

	== Output ==		== Output ==

Csheldon: /* Input */

2025-03-07T11:07:06Z

Input

← Older revision		Revision as of 11:07, 7 March 2025
Line 57:		Line 57:
	NGYROMAG = 10.7084 3.077		NGYROMAG = 10.7084 3.077

	#LASPH = .TRUE.		LASPH = .TRUE.

	ISPIN = 2		ISPIN = 2

Csheldon: /* Advice */

2025-03-06T14:02:43Z

Advice

← Older revision		Revision as of 14:02, 6 March 2025
Line 143:		Line 143:

	==Advice==		==Advice==
	* It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.		It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.
	{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are therefore not meaningful as far as we know. In future versions of the code, there will be a warning message stating that S has been reset and printing the correct total magnetic moment.}}		{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are therefore not meaningful as far as we know. In future versions of the code, there will be a warning message stating that S has been reset and printing the correct total magnetic moment.}}

Csheldon: /* Converging to non-magnetic states */

2025-03-06T14:02:33Z

Converging to non-magnetic states

← Older revision		Revision as of 14:02, 6 March 2025
Line 142:		Line 142:
	{{TAG\|NGYROMAG}} is given in units of MHz/T.		{{TAG\|NGYROMAG}} is given in units of MHz/T.

	==~~Converging to non-magnetic states~~==		==Advice==
	* It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.		* It is possible that your system relaxes to a non-magnetic solution, causing the hyperfine splitting to disappear (i.e. all zeros). If you think your system should be magnetic, you can enforce it using {{TAG\|NUPDOWN}}, which will return the hyperfine splitting, cf. forum post: https://vasp.at/forum/viewtopic.php?t=16921. {{TAG\|NUPDOWN}} will change the <code>Total magnetic moment S=</code> at the start of the hyperfine coupling section in the {{FILE\|OUTCAR}}.
	{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are therefore not meaningful as far as we know. In future versions of the code, there will be a warning message stating that S has been reset and printing the correct total magnetic moment.}}		{{NB\|important\|For some cells, the total magnetic moment S can be very small (<code>grep " mag{{=}}" OSZICAR</code>), near zero. In the above equations, the isotropic and anisotropic components of the hyperfine coupling parameter (A<sup>I</sup><sub>iso</sub> and A<sup>I</sup><sub>ani</sub>) are calculated by dividing through by S (cf. ⟨S<sub>z</sub>⟩). To avoid division by zero, S is reset to 1 when S < 10<sup>-3</sup>. <code>Total magnetic moment S{{=}}</code> is changed, changing the hyperfine coupling constants, too. These hyperfine coupling constants are therefore not meaningful as far as we know. In future versions of the code, there will be a warning message stating that S has been reset and printing the correct total magnetic moment.}}

← Older revision		Revision as of 11:28, 25 March 2025
Line 125:		Line 125:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|NGYROMAG}}		{{TAG\|NGYROMAG}}

			[[Calculating the hyperfine coupling constant]]

	{{sc\|LHYPERFINE\|Examples\|Examples that use this tag}}		{{sc\|LHYPERFINE\|Examples\|Examples that use this tag}}