AMIX MAG - Revision history

Huebsch at 14:14, 17 October 2024

2024-10-17T14:14:53Z

← Older revision		Revision as of 14:14, 17 October 2024
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	{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}		{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}

	Description: ~~{{TAG\|AMIX_MAG}} linear~~ mixing parameter for the magnetization density.		Description: Linear mixing parameter for the magnetization density.
	----		----
	The default mixing parameters for spinpolarized calculations are:		The default mixing parameters for spinpolarized calculations are:
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	AMIX_MAG = 0.8		AMIX_MAG = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions
			{{NB\|mind\|For spin-polarized calculations the defaults for the mixing parameters {{TAG\|AMIX}} and {{TAG\|BMIX}} are different than for the non-spin-polarized 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 articles ==		== Related tags and articles ==
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	{{sc\|AMIX_MAG\|Examples\|Examples that use this tag}}		{{sc\|AMIX_MAG\|Examples\|Examples that use this tag}}

	~~== References ==~~

	~~----~~

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

2023-10-20T08:19:48Z

← Older revision		Revision as of 08:19, 20 October 2023
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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:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]][[Category:Magnetism]]

2023-10-20T08:19:30Z

← Older revision		Revision as of 08:19, 20 October 2023
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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 combinations that 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		There are only a few other parameter combinations that 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

	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2

2023-10-20T08:18:55Z

← Older revision		Revision as of 08:18, 20 October 2023
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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 combinations that 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 combinations that 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

	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2

2023-10-20T08:15:28Z

← Older revision		Revision as of 08:15, 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]]

2022-04-07T15:26:10Z

← Older revision		Revision as of 15:26, 7 April 2022
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	{{DISPLAYTITLE:AMIX_MAG}}		{{DISPLAYTITLE:AMIX_MAG}}

	{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}		{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}

2022-04-07T06:45:50Z

← Older revision		Revision as of 06:45, 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]]

2022-04-06T17:19:17Z

← Older revision		Revision as of 17:19, 6 April 2022
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	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
	{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions
	~~{{TAGBL\|~~AMIX_MAG}} = 0.8		AMIX_MAG = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions

2022-04-06T17:18:54Z

← Older revision		Revision as of 17:18, 6 April 2022
Line 14:		Line 14:
	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
	{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions
	AMIX_MAG = 0.8		{{TAGBL\|AMIX_MAG}} = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions

2022-04-06T16:35:23Z

← Older revision		Revision as of 16:35, 6 April 2022
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	[[DISPLAYTITLE:AMIX_MAG]]		{{DISPLAYTITLE:AMIX_MAG}}

	{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}		{{TAGDEF\|AMIX_MAG\|[real]\|1.6}}{{DISPLAYTITLE:AMIX_MAG}}

← Older revision		Revision as of 17:19, 6 April 2022
Line 14:		Line 14:
	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
	{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions
	~~{{TAGBL\|~~AMIX_MAG}} = 0.8		AMIX_MAG = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions

← Older revision		Revision as of 17:18, 6 April 2022
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	{{TAGBL\|AMIX}} = 0.2		{{TAGBL\|AMIX}} = 0.2
	{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX}} = 0.0001 ! almost zero, but 0 will crash some versions
	AMIX_MAG = 0.8		{{TAGBL\|AMIX_MAG}} = 0.8
	{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions		{{TAGBL\|BMIX_MAG}} = 0.0001 ! almost zero, but 0 will crash some versions