Spin spirals - Revision history

Ftran at 07:51, 20 October 2023

2023-10-20T07:51:50Z

← Older revision		Revision as of 07:51, 20 October 2023
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	</math>		</math>

	In the case of spin-spiral calculations the cutoff ~~energy~~ of the basis set of the individual spinor components is specified by means of the {{TAG\|ENINI}}-tag.		In the case of spin-spiral calculations the energy cutoff of the basis set of the individual spinor components is specified by means of the {{TAG\|ENINI}}-tag.

	Additionally one needs to set {{TAG\|ENMAX}} appropriately:		Additionally one needs to set {{TAG\|ENMAX}} appropriately:

2019-04-19T10:46:52Z

← Older revision		Revision as of 10:46, 19 April 2019
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	----		----

	~~[[Category:INCAR]]~~[[Category:Magnetism]][[Category:Spin spirals]][[Category:Theory]][[Category:Howto]]		[[Category:Magnetism]][[Category:Spin spirals]][[Category:Theory]][[Category:Howto]]

2019-03-11T15:39:34Z

Related Tags and Sections

← Older revision		Revision as of 15:39, 11 March 2019
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Magnetism]]		[[Category:INCAR]][[Category:Magnetism]][[Category:Spin spirals]][[Category:Theory]][[Category:Howto]]

2018-07-07T18:03:36Z

Local magnetic moments

← Older revision		Revision as of 18:03, 7 July 2018
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	:[[File:ss3.png\|300px]]		:[[File:ss3.png\|300px]]

	The usual ways to analyse the site resolved local charge density and magnetisation (''e.g.'' setting the {{TAG\|LORBIT}}-tag) ~~can~~ not account for this.		The usual ways to analyse the site resolved local charge density and magnetisation (''e.g.'' setting the {{TAG\|LORBIT}}-tag: output in the {{FILE\|PROCAR}} file and at the end of the {{FILE\|OUTCAR}} file) do not account for this.
	As a workaround one may (ab)use the infrastructure created for the ''constrained magnetic moment'' approach, as follows:		As a workaround one may (ab)use the infrastructure created for the ''constrained magnetic moment'' approach, as follows:

2018-07-07T17:39:37Z

Local magnetic moments

← Older revision		Revision as of 17:39, 7 July 2018
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	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

	The magnetisation density will correctly integrated inside site ~~entered~~ sphere of radius {{TAG\|RWIGS}},		The magnetisation density will correctly integrated inside site centered sphere of radius {{TAG\|RWIGS}},
	and the resulting local magnetic moments are written under <tt>M_int</tt>, to the {{FILE\|OSZICAR}} file.		and the resulting local magnetic moments are written under <tt>M_int</tt>, to the {{FILE\|OSZICAR}} file.
	For instance:		For instance:

2018-07-07T17:38:58Z

Local magnetic moments

← Older revision		Revision as of 17:38, 7 July 2018
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	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

	''i.e.'', one switches on the [[I_CONSTRAINED_M constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).		''i.e.'', one switches on the [[I_CONSTRAINED_M\|constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

2018-07-07T17:38:43Z

Local magnetic moments

← Older revision		Revision as of 17:38, 7 July 2018
Line 173:		Line 173:
	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

	''i.e.'', one switches on the constrained magnetic moment approach ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).		''i.e.'', one switches on the [[I_CONSTRAINED_M constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

2018-07-07T17:37:45Z

Local magnetic moments

← Older revision		Revision as of 17:37, 7 July 2018
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	{{TAGBL\|I_CONSTRAINED_M}} = 1		{{TAGBL\|I_CONSTRAINED_M}} = 1
	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

			''i.e.'', one switches on the constrained magnetic moment approach ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

2018-07-07T17:34:10Z

Local magnetic moments

← Older revision		Revision as of 17:34, 7 July 2018
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	RMM: 8 -0.819213822792E+01 0.53417E-07 -0.43965E-08 2542 0.310E-03		RMM: 8 -0.819213822792E+01 0.53417E-07 -0.43965E-08 2542 0.310E-03

	In the above, the local magnetic moment on ion 1 (after iteration 8) is <math>M=1.573 \hat{x} \mu_{\rm B}</math>.		In the above, the local magnetic moment on ion 1 (after iteration 8) is <math>M=1.573 \hat{x} \;\mu_{\rm B}</math>.

	== Related Tags and Sections ==		== Related Tags and Sections ==

2018-07-07T17:33:37Z

Local magnetic moments

← Older revision		Revision as of 17:33, 7 July 2018
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	RMM: 8 -0.819213822792E+01 0.53417E-07 -0.43965E-08 2542 0.310E-03		RMM: 8 -0.819213822792E+01 0.53417E-07 -0.43965E-08 2542 0.310E-03

	In the above, the local magnetic moment on ion 1 (after iteration 8) is <math>M=(1.573~~, 0, 0)~~ \mu_{\rm B}</math>.		In the above, the local magnetic moment on ion 1 (after iteration 8) is <math>M=1.573 \hat{x} \mu_{\rm B}</math>.

	== Related Tags and Sections ==		== Related Tags and Sections ==

← Older revision		Revision as of 17:38, 7 July 2018
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	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

	''i.e.'', one switches on the [[I_CONSTRAINED_M constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).		''i.e.'', one switches on the [[I_CONSTRAINED_M\|constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

← Older revision		Revision as of 17:38, 7 July 2018
Line 173:		Line 173:
	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

	''i.e.'', one switches on the constrained magnetic moment approach ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).		''i.e.'', one switches on the [[I_CONSTRAINED_M constrained magnetic moment approach]] ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.

← Older revision		Revision as of 17:37, 7 July 2018
Line 172:		Line 172:
	{{TAGBL\|I_CONSTRAINED_M}} = 1		{{TAGBL\|I_CONSTRAINED_M}} = 1
	{{TAGBL\|LAMBDA}} = 0.0		{{TAGBL\|LAMBDA}} = 0.0

			''i.e.'', one switches on the constrained magnetic moment approach ({{TAG\|I_CONSTRAINED_M}}<tt>=1</tt>) but sets the penalty potential to zero ({{TAG\|LAMBDA}}<tt>=0.0</tt>).

	'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.		'''N.B.''': do not forget to set {{TAG\|RWIGS}} appropriately.