BMIX MAG - Revision history

Csheldon at 13:25, 18 February 2025

2025-02-18T13:25:41Z

← Older revision		Revision as of 13:25, 18 February 2025
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	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

	Description: Sets the cutoff wave vector for Kerker mixing scheme~~{{Cite\|kerker:prb:1981}}~~ ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.		Description: Sets the cutoff wave vector for Kerker mixing scheme ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density {{Cite\|kerker:prb:1981}}.
	----		----
	The default mixing parameters for spinpolarized calculations are:		The default mixing parameters for spinpolarized calculations are:

Csheldon at 13:23, 18 February 2025

2025-02-18T13:23:21Z

← Older revision		Revision as of 13:23, 18 February 2025
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	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

	Description: Sets the cutoff wave vector for Kerker mixing scheme~~<ref name="~~kerker:prb:~~81"/>~~ ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.		Description: Sets the cutoff wave vector for Kerker mixing scheme{{Cite\|kerker:prb:1981}} ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.
	----		----
	The default mixing parameters for spinpolarized calculations are:		The default mixing parameters for spinpolarized calculations are:
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	These settings are consistent with an (initial) spin enhancement factor of 4, which is usually a reasonable approximation.		These settings are consistent with an (initial) spin enhancement factor of 4, which is usually a reasonable approximation.

	There are only a few other parameter combinitions which can be tried, if convergence turns out to be very slow. In particular, for slabs, magnetic systems and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function~~.<ref name="~~kerker:prb:~~81"/>~~ One can therefore try to use the following setting		There are only a few other parameter combinitions which can be tried, if convergence turns out to be very slow. In particular, for slabs, magnetic systems and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function {{Cite\|kerker:prb:1981}}. One can therefore try to use the following setting

	{{TAG\|AMIX}} = 0.2		{{TAG\|AMIX}} = 0.2
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	== References ==		== References ==
	~~<references>~~
	~~<ref name="kerker:prb:81">[http://link.aps.org/doi/10.1103/PhysRevB.23.3082 G. P. Kerker, Phys. Rev. B 23, 3082 (1981).]</ref>~~
	~~</references>~~

	[[Category:INCAR tag]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Density mixing]][[Category:Magnetism]]

Huebsch at 14:17, 17 October 2024

2024-10-17T14:17:08Z

← Older revision		Revision as of 14:17, 17 October 2024
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	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

	Description: ~~{{TAG\|BMIX_MAG}} sets~~ the cutoff wave vector for Kerker mixing scheme<ref name="kerker:prb:81"/> ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.		Description: Sets the cutoff wave vector for Kerker mixing scheme<ref name="kerker:prb:81"/> ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.
	----		----
	The default mixing parameters for spinpolarized calculations are:		The default mixing parameters for spinpolarized calculations are:
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	<ref name="kerker:prb:81">[http://link.aps.org/doi/10.1103/PhysRevB.23.3082 G. P. Kerker, Phys. Rev. B 23, 3082 (1981).]</ref>		<ref name="kerker:prb:81">[http://link.aps.org/doi/10.1103/PhysRevB.23.3082 G. P. Kerker, Phys. Rev. B 23, 3082 (1981).]</ref>
	</references>		</references>
	~~----~~

	[[Category:INCAR tag~~]][[Category:Electronic minimization~~]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Density mixing]][[Category:Magnetism]]

Ftran at 08:22, 20 October 2023

2023-10-20T08:22:28Z

← Older revision		Revision as of 08:22, 20 October 2023
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	</references>		</references>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]

Huebsch: /* Related tags and articles */

2023-09-26T11:59:18Z

Karsai at 15:51, 7 April 2022

2022-04-07T15:51:39Z

← Older revision		Revision as of 15:51, 7 April 2022
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	{{DISPLAYTITLE:BMIX_MAG}}		{{DISPLAYTITLE:BMIX_MAG}}

	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

Karsai at 06:46, 7 April 2022

2022-04-07T06:46:18Z

← Older revision		Revision as of 06:46, 7 April 2022
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR ~~tags~~]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]

Karsai at 16:41, 6 April 2022

2022-04-06T16:41:50Z

← Older revision		Revision as of 16:41, 6 April 2022
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			{{DISPLAYTITLE:BMIX_MAG}}

	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

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	'''Mind''': For spinpolarized calculations the defaults for the mixing parameters {{TAG\|AMIX}} and {{TAG\|BMIX}} are different than for the non-spinpolarized case.		'''Mind''': For spinpolarized calculations the defaults for the mixing parameters {{TAG\|AMIX}} and {{TAG\|BMIX}} are different than for the non-spinpolarized case.

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IMIX}},		{{TAG\|IMIX}},
	{{TAG\|INIMIX}},		{{TAG\|INIMIX}},
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tags]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]

Huebsch at 10:47, 6 April 2022

2022-04-06T10:47:35Z

← Older revision		Revision as of 10:47, 6 April 2022
Line 1:		Line 1:
	{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}		{{TAGDEF\|BMIX_MAG\|[real]\|1.0}}{{DISPLAYTITLE:BMIX_MAG}}

	Description: {{TAG\|BMIX_MAG}} sets the cutoff wave vector for Kerker mixing scheme<ref name="kerker:prb:81"/> ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.		Description: {{TAG\|BMIX_MAG}} sets the cutoff wave vector for Kerker mixing scheme<ref name="kerker:prb:81"/> ({{TAG\|IMIX}}=1 and/or {{TAG\|INIMIX}}=1) for the magnetization density.
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category:Density ~~Mixing~~]][[Category:Magnetism]]		[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]

Schlipf at 09:14, 10 May 2019

2019-05-10T09:14:02Z

← Older revision		Revision as of 09:14, 10 May 2019
Line 37:		Line 37:
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Mixing]][[Category:Magnetism]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density Mixing]][[Category:Magnetism]]

← Older revision		Revision as of 11:59, 26 September 2023
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	{{TAG\|AMIX}},		{{TAG\|AMIX}},
	{{TAG\|BMIX}},		{{TAG\|BMIX}},
	{{TAG\|~~BMIX_MAG~~}},		{{TAG\|AMIX_MAG}},
	{{TAG\|AMIN}},		{{TAG\|AMIN}},
	{{TAG\|MIXPRE}},		{{TAG\|MIXPRE}},