Calculating the hyperfine-coupling constant - Revision history

Csheldon: Csheldon moved page Calculating the hyperfine coupling constant to Calculating the hyperfine-coupling constant

2025-05-26T15:31:33Z

Csheldon moved page Calculating the hyperfine coupling constant to Calculating the hyperfine-coupling constant

← Older revision	Revision as of 15:31, 26 May 2025
(No difference)

Csheldon at 11:41, 12 May 2025

2025-05-12T11:41:15Z

← Older revision		Revision as of 11:41, 12 May 2025
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	The hyperfine coupling constant (cf. hyperfine splitting) describes the interaction between the nuclear magnetic dipole moment and the magnetic field generated by the electrons (i.e., the nuclear spin-electron spin coupling). The hyperfine coupling constant is calculated using {{TAG\|LHYPERFINE}} {{Cite\|szasz:prb:2013}}. The hyperfine splitting often includes the interaction between the nuclear quadrupole moment and the electric field gradient (EFG), which is calculated separately using {{TAG\|LEFG}} and the description in [[~~Construction:~~NMR#~~Electric~~ field gradient\|performing an EFG calculation]]. The hyperfine splitting can be measured using electron paramagnetic resonance (EPR), also called electron-spin resonance (ESR), and in atomic spectroscopy. The theory is covered in the [[:Category:NMR\|NMR category page]] and {{TAG\|LHYPERFINE}} page.		The hyperfine coupling constant (cf. hyperfine splitting) describes the interaction between the nuclear magnetic dipole moment and the magnetic field generated by the electrons (i.e., the nuclear spin-electron spin coupling). The hyperfine coupling constant is calculated using {{TAG\|LHYPERFINE}} {{Cite\|szasz:prb:2013}}. The hyperfine splitting often includes the interaction between the nuclear quadrupole moment and the electric field gradient (EFG), which is calculated separately using {{TAG\|LEFG}} and the description in [[NMR#Quadrupolar nuclei - electric field gradient\|performing an EFG calculation]]. The hyperfine splitting can be measured using electron paramagnetic resonance (EPR), also called electron-spin resonance (ESR), and in atomic spectroscopy. The theory is covered in the [[:Category:NMR\|NMR category page]] and {{TAG\|LHYPERFINE}} page.

	==Step-by-step instructions==		==Step-by-step instructions==
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	done		done
	</pre>		</pre>

			== Related tags and articles ==
			{{TAG\|LHYPERFINE}},
			{{TAG\|NGYROMAG}}

	==References==		==References==

	[[Category:Howto]][[Category:NMR]][[Category:Linear response]]		[[Category:Howto]][[Category:NMR]][[Category:Linear response]]

Csheldon: /* References */

2025-03-19T09:44:50Z

References

← Older revision		Revision as of 09:44, 19 March 2025
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	==References==		==References==

	~~<!--~~ [[Category:Howto]][[Category:NMR]][[Category:Linear response]] ~~-->~~		[[Category:Howto]][[Category:NMR]][[Category:Linear response]]

Csheldon: Csheldon moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant

2025-03-10T09:31:38Z

Csheldon moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant

← Older revision	Revision as of 09:31, 10 March 2025
(No difference)

Csheldon: Csheldon moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations

2025-03-10T09:30:32Z

Csheldon moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations

← Older revision	Revision as of 09:30, 10 March 2025
(No difference)

Csheldon: /* Energy cutoff tests */

2025-03-07T15:33:42Z

Energy cutoff tests

← Older revision		Revision as of 15:33, 7 March 2025
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	===Energy cutoff tests===		===Energy cutoff tests===
	For converging the energy cutoff, start ~~with~~ the value of ENMAX given in the {{FILE\|POTCAR}} file and then increase incrementally in steps of 100 eV:		For converging the energy cutoff, start from at least the value of ENMAX given in the {{FILE\|POTCAR}} file and then increase incrementally in steps of 100 eV:

	Initial {{TAGBL\|INCAR}}:		Initial {{TAGBL\|INCAR}}:

Csheldon: /* Example scripts for convergence tests */

2025-03-07T15:16:23Z

Example scripts for convergence tests

← Older revision		Revision as of 15:16, 7 March 2025
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	==Example scripts for convergence tests==		==Example scripts for convergence tests==
	Several tests are necessary to obtain converged coupling parameters. We provide some example scripts below:		Several tests are necessary to obtain converged coupling parameters. We provide some example scripts below:
			{{NB\|important\|Change the values of {{TAG\|NGYROMAG}} to your corresponding system.}}

	===Energetic break criterion tests===		===Energetic break criterion tests===

Csheldon: /* Energy cutoff tests */

2025-03-07T15:14:06Z

Energy cutoff tests

← Older revision		Revision as of 15:14, 7 March 2025
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	{{TAGBL\|EDIFF}} = 1E-6		{{TAGBL\|EDIFF}} = 1E-6
	{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01		{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01

	{{TAGBL\|LHYPERFINE}} = .TRUE.		{{TAGBL\|LHYPERFINE}} = .TRUE.
	{{TAGBL\|NGYROMAG}} = 10.7084 3.077		{{TAGBL\|NGYROMAG}} = 10.7084 3.077

	{{TAGBL\|LASPH}} = .TRUE.		{{TAGBL\|LASPH}} = .TRUE.

	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2

Csheldon: /* Energy cutoff tests */

2025-03-07T15:13:59Z

Energy cutoff tests

← Older revision		Revision as of 15:13, 7 March 2025
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	Initial {{TAGBL\|INCAR}}:		Initial {{TAGBL\|INCAR}}:
	'''INCAR.hyperfine'''		'''INCAR.hyperfine'''
	~~<pre>~~
	~~PREC = Accurate~~
	~~ENCUT = 400~~
	~~EDIFF = 1E-6~~
	~~ISMEAR = 0; SIGMA = 0.01~~

	~~LHYPERFINE~~ = ~~.TRUE.~~		{{TAGBL\|PREC}} = Accurate
	~~NGYROMAG~~ = ~~10.7084 3~~.~~077~~		{{TAGBL\|ENCUT}} = 400
			{{TAGBL\|EDIFF}} = 1E-6
			{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01

	~~#LASPH~~ = .TRUE.		{{TAGBL\|LHYPERFINE}} = .TRUE.
			{{TAGBL\|NGYROMAG}} = 10.7084 3.077

	ISPIN = 2		{{TAGBL\|LASPH}} = .TRUE.
	~~</pre>~~
			{{TAGBL\|ISPIN}} = 2

	Script to loop through {{TAG\|ENCUT}} from 400 eV to 600 eV:		Script to loop through {{TAG\|ENCUT}} from 400 eV to 600 eV:

Csheldon: /* Energetic break criterion tests */

2025-03-07T15:13:28Z

Energetic break criterion tests

← Older revision		Revision as of 15:13, 7 March 2025
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	{{TAGBL\|EDIFF}} = 1E-6		{{TAGBL\|EDIFF}} = 1E-6
	{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01		{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01

	{{TAGBL\|LHYPERFINE}} = .TRUE.		{{TAGBL\|LHYPERFINE}} = .TRUE.
	{{TAGBL\|NGYROMAG}} = 10.7084 3.077		{{TAGBL\|NGYROMAG}} = 10.7084 3.077

	{{TAGBL\|LASPH}} = .TRUE.		{{TAGBL\|LASPH}} = .TRUE.

	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2

← Older revision		Revision as of 15:14, 7 March 2025
Line 130:		Line 130:
	{{TAGBL\|EDIFF}} = 1E-6		{{TAGBL\|EDIFF}} = 1E-6
	{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01		{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01

	{{TAGBL\|LHYPERFINE}} = .TRUE.		{{TAGBL\|LHYPERFINE}} = .TRUE.
	{{TAGBL\|NGYROMAG}} = 10.7084 3.077		{{TAGBL\|NGYROMAG}} = 10.7084 3.077

	{{TAGBL\|LASPH}} = .TRUE.		{{TAGBL\|LASPH}} = .TRUE.

	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2

← Older revision		Revision as of 15:13, 7 March 2025
Line 74:		Line 74:
	{{TAGBL\|EDIFF}} = 1E-6		{{TAGBL\|EDIFF}} = 1E-6
	{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01		{{TAGBL\|ISMEAR}} = 0; SIGMA = 0.01

	{{TAGBL\|LHYPERFINE}} = .TRUE.		{{TAGBL\|LHYPERFINE}} = .TRUE.
	{{TAGBL\|NGYROMAG}} = 10.7084 3.077		{{TAGBL\|NGYROMAG}} = 10.7084 3.077

	{{TAGBL\|LASPH}} = .TRUE.		{{TAGBL\|LASPH}} = .TRUE.

	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2