Spin spirals - Revision history

Huebsch: Huebsch moved page Construction:Spin spirals to Spin spirals without leaving a redirect

2026-06-22T08:18:02Z

Huebsch moved page Construction:Spin spirals to Spin spirals without leaving a redirect

← Older revision	Revision as of 08:18, 22 June 2026
(No difference)

Huebsch: Issue #16: proofreader fixes (two-arg tag form, center image, ISYM sign)

2026-06-22T08:13:55Z

Issue #16: proofreader fixes (two-arg tag form, center image, ISYM sign)

← Older revision		Revision as of 08:13, 22 June 2026
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	== Generalized Bloch condition ==		== Generalized Bloch condition ==
	Spin spirals may be conveniently modeled using a generalization of the Bloch condition{{cite\|sandratskii:pssb:86}}{{cite\|marsman:prb:02}} (set {{TAG\|LNONCOLLINEAR~~}} =~~ .TRUE. and {{TAG\|LSPIRAL~~}} =~~ .TRUE.):		Spin spirals may be conveniently modeled using a generalization of the Bloch condition{{cite\|sandratskii:pssb:86}}{{cite\|marsman:prb:02}} (set {{TAG\|LNONCOLLINEAR\|.TRUE.}} and {{TAG\|LSPIRAL\|.TRUE.}}):

	<span id="GeneralizedBlochTheorem">		<span id="GeneralizedBlochTheorem">
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	The components of the magnetization in the ''xy''-plane rotate about the spin-spiral propagation vector '''q''', while the out-of-plane component <math>m_z</math> retains the usual cell periodicity. This is depicted schematically below:		The components of the magnetization in the ''xy''-plane rotate about the spin-spiral propagation vector '''q''', while the out-of-plane component <math>m_z</math> retains the usual cell periodicity. This is depicted schematically below:

	:[[File:Spinspiral.png\|400px]]		[[File:Spinspiral.png\|center\|400px]]

	{{NB\|mind\|The generalized Bloch condition does not mean that the magnetization density may not have contributions along the ''z''-direction; these are simply unaffected by it. To keep the magnetization density from developing a component along ''z'', set {{TAG\|LZEROZ~~}} =~~ .TRUE., which sets <math>m_z({\bf r}) = 0</math> at each step of the electronic minimization.\|:}}		{{NB\|mind\|The generalized Bloch condition does not mean that the magnetization density may not have contributions along the ''z''-direction; these are simply unaffected by it. To keep the magnetization density from developing a component along ''z'', set {{TAG\|LZEROZ\|.TRUE.}}, which sets <math>m_z({\bf r}) = 0</math> at each step of the electronic minimization.\|:}}

	== Modified Hamiltonian ==		== Modified Hamiltonian ==
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	== Symmetry ==		== Symmetry ==
	The introduction of a spin spiral generally lowers the symmetry of the system, and VASP cannot currently account for the presence of a spin spiral in its symmetry analysis. For this reason the use of symmetry has to be switched off completely ({{TAG\|ISYM}} ~~= −1~~) in spin-spiral calculations.		The introduction of a spin spiral generally lowers the symmetry of the system, and VASP cannot currently account for the presence of a spin spiral in its symmetry analysis. For this reason the use of symmetry has to be switched off completely ({{TAG\|ISYM\|-1}}) in spin-spiral calculations.

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

Huebsch: Issue #16: stage spin-spirals theory page

2026-06-22T06:47:07Z

Issue #16: stage spin-spirals theory page

Show changes

Huebsch: Huebsch moved page Spin spirals to Construction:Spin spirals without leaving a redirect

2026-06-22T06:43:30Z

Huebsch moved page Spin spirals to Construction:Spin spirals without leaving a redirect

← Older revision	Revision as of 06:43, 22 June 2026
(No difference)

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:

Karsai at 10:46, 19 April 2019

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]]

Karsai: /* Related Tags and Sections */

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]]

Vaspmaster: /* Local magnetic moments */

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:

Vaspmaster: /* Local magnetic moments */

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:

Vaspmaster: /* Local magnetic moments */

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.

← 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.