Calculating the magnetic susceptibility - Revision history

Csheldon: /* Related tags and articles */

2025-05-12T11:39:11Z

Csheldon at 11:38, 12 May 2025

2025-05-12T11:38:33Z

← Older revision		Revision as of 11:38, 12 May 2025
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	done		done
	</pre>		</pre>

			== Related tags and articles ==
			{{TAG\|LCHIMAG}}
			{{TAG\|LVGVCALC}}
			{{TAG\|LVGVAPPL}}

	==References==		==References==

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

Csheldon: /* References */

2025-03-19T09:44:27Z

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 Construction:Calculating the magnetic susceptibility to Calculating the magnetic susceptibility

2025-03-10T09:30:43Z

Csheldon moved page Construction:Calculating the magnetic susceptibility to Calculating the magnetic susceptibility

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

Csheldon: /* Energy cutoff tests */

2025-03-07T15:38:28Z

Energy cutoff tests

← Older revision		Revision as of 15:38, 7 March 2025
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	{{TAGBL\|NLSPLINE}} = .TRUE.		{{TAGBL\|NLSPLINE}} = .TRUE.

	Script to loop through {{TAG\|ENCUT}} from 400 eV to ~~600~~ eV:		Script to loop through {{TAG\|ENCUT}} from 400 eV to 800 eV:
	<pre>		<pre>
	for a in 400 500 600 700 800		for a in 400 500 600 700 800

Csheldon: /* Energy cutoff tests */

2025-03-07T15:35:24Z

Energy cutoff tests

← Older revision		Revision as of 15:35, 7 March 2025
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	{{TAGBL\|PREC}} = Accurate		{{TAGBL\|PREC}} = Accurate
	{{TAGBL\|ENCUT}} = 400.0		{{TAGBL\|ENCUT}} = 400.0
	{{TAGBL\|EDIFF}} = 1E-4		{{TAGBL\|EDIFF}} = 1E-8
	{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1
	{{TAGBL\|LREAL}} = A		{{TAGBL\|LREAL}} = A

Csheldon: /* Energy cutoff tests */

2025-03-07T15:35:12Z

Energy cutoff tests

← Older revision		Revision as of 15:35, 7 March 2025
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	Initial {{TAGBL\|INCAR}}:		Initial {{TAGBL\|INCAR}}:
	'''INCAR.nmr'''		'''INCAR.nmr'''
	~~<pre>~~		{{TAGBL\|PREC}} = Accurate
	PREC = Accurate		{{TAGBL\|ENCUT}} = 400.0
	ENCUT = 400		{{TAGBL\|EDIFF}} = 1E-4
	EDIFF = 1E-6		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1
	ISMEAR = 0; SIGMA = 0.01		{{TAGBL\|LREAL}} = A
	~~</pre>~~		{{TAGBL\|LCHIMAG}} = .TRUE.
			{{TAGBL\|DQ}} = 0.001
			{{TAGBL\|ICHIBARE}} = 1
			{{TAGBL\|LNMR_SYM_RED}} = .TRUE.
			{{TAGBL\|NLSPLINE}} = .TRUE.

	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 */

2025-03-07T15:35:06Z

Energetic break criterion tests

← Older revision		Revision as of 15:35, 7 March 2025
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	Energetic break criterion:		Energetic break criterion:
	'''INCAR.nmr'''		'''INCAR.nmr'''
	~~<pre>~~		{{TAGBL\|PREC}} = Accurate
	PREC = Accurate		{{TAGBL\|ENCUT}} = 400.0
	ENCUT = 400		{{TAGBL\|EDIFF}} = 1E-4
	EDIFF = 1E-4		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1
	ISMEAR = 0; SIGMA = 0.01		{{TAGBL\|LREAL}} = A
	~~</pre>~~		{{TAGBL\|LCHIMAG}} = .TRUE.
			{{TAGBL\|DQ}} = 0.001
			{{TAGBL\|ICHIBARE}} = 1
			{{TAGBL\|LNMR_SYM_RED}} = .TRUE.
			{{TAGBL\|NLSPLINE}} = .TRUE.

	Script to loop through {{TAG\|EDIFF}} from 1E-4 eV to 1E-8 eV:		Script to loop through {{TAG\|EDIFF}} from 1E-4 eV to 1E-8 eV:

Csheldon: /* Energy cutoff tests */

2025-03-07T15:34:33Z

Energy cutoff tests

← Older revision		Revision as of 15:34, 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 at 12:49, 7 March 2025

2025-03-07T12:49:11Z

← Older revision		Revision as of 12:49, 7 March 2025
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	The [[LCHIMAG\|magnetic susceptibility]] <math>\chi</math> is the degree of magnetization of a material in response to an applied magnetic field. It is a bulk property, in contrast to the chemical shielding, which is for each nucleus. Like the chemical shielding, the magnetic susceptibility is calculated by linear response using {{TAG\|LCHIMAG}} {{Cite\|pickard:prb:2001}}{{Cite\|yates:prb:2007}}, so they will both be shown in the same {{FILE\|OUTCAR}} file. The magnetic susceptibility is measured using the Guoy balance (or method); alternatively, an Evans or Faraday balance can be used. The theory is covered in the [[:Category:NMR\|NMR category page]] and {{TAG\|LCHIMAG}} page.		The [[LCHIMAG\|magnetic susceptibility]] <math>\chi</math> is the degree of magnetization of a material in response to an applied magnetic field. It is a bulk property, in contrast to the chemical shielding, which is for each nucleus. Like the chemical shielding, the magnetic susceptibility is calculated by linear response using {{TAG\|LCHIMAG}} {{Cite\|pickard:prb:2001}}{{Cite\|yates:prb:2007}}, so they will both be shown in the same {{FILE\|OUTCAR}} file. The magnetic susceptibility is measured using the Guoy balance (or method); alternatively, an Evans or Faraday balance can be used. The theory is covered in the [[:Category:NMR\|NMR category page]] and {{TAG\|LCHIMAG}} page.

	Tighter convergence settings than typical are required, e.g., for a structure relaxation. No additional files are required besides the four standard {{FILE\|POSCAR}}, {{FILE\|POTCAR}}, {{FILE\|INCAR}}, and {{FILE\|KPOINTS}}, unless specifically mentioned. The magnetic susceptibility is calculated post-SCF.

	==Step-by-step instructions==		==Step-by-step instructions==

← Older revision		Revision as of 11:39, 12 May 2025
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}}		{{TAG\|LCHIMAG}},
	{{TAG\|LVGVCALC}}		{{TAG\|LVGVCALC}},
	{{TAG\|LVGVAPPL}}		{{TAG\|LVGVAPPL}}

← Older revision		Revision as of 15:35, 7 March 2025
Line 99:		Line 99:
	{{TAGBL\|PREC}} = Accurate		{{TAGBL\|PREC}} = Accurate
	{{TAGBL\|ENCUT}} = 400.0		{{TAGBL\|ENCUT}} = 400.0
	{{TAGBL\|EDIFF}} = 1E-4		{{TAGBL\|EDIFF}} = 1E-8
	{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1
	{{TAGBL\|LREAL}} = A		{{TAGBL\|LREAL}} = A

← Older revision		Revision as of 15:35, 7 March 2025
Line 97:		Line 97:
	Initial {{TAGBL\|INCAR}}:		Initial {{TAGBL\|INCAR}}:
	'''INCAR.nmr'''		'''INCAR.nmr'''
	~~<pre>~~		{{TAGBL\|PREC}} = Accurate
	PREC = Accurate		{{TAGBL\|ENCUT}} = 400.0
	ENCUT = 400		{{TAGBL\|EDIFF}} = 1E-4
	EDIFF = 1E-6		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.1
	ISMEAR = 0; SIGMA = 0.01		{{TAGBL\|LREAL}} = A
	~~</pre>~~		{{TAGBL\|LCHIMAG}} = .TRUE.
			{{TAGBL\|DQ}} = 0.001
			{{TAGBL\|ICHIBARE}} = 1
			{{TAGBL\|LNMR_SYM_RED}} = .TRUE.
			{{TAGBL\|NLSPLINE}} = .TRUE.

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