AMIX - Revision history

Huebsch at 14:08, 17 October 2024

2024-10-17T14:08:42Z

← Older revision		Revision as of 14:08, 17 October 2024
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	{{sc\|AMIX\|Examples\|Examples that use this tag}}		{{sc\|AMIX\|Examples\|Examples that use this tag}}

	~~----~~		[[Category:INCAR tag]][[Category:Density mixing]]

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

Ftran at 08:15, 20 October 2023

2023-10-20T08:15:10Z

← Older revision		Revision as of 08:15, 20 October 2023
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	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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

Karsai: /* Related Tags and Sections */

2022-04-08T14:07:23Z

Related Tags and Sections

← Older revision		Revision as of 14:07, 8 April 2022
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	However, the optimal {{TAGBL\|AMIX}} depends very much on the system, for metals this parameter usually has to be rather small, e.g. AMIX= 0.02.		However, the optimal {{TAGBL\|AMIX}} depends very much on the system, for metals this parameter usually has to be rather small, e.g. AMIX= 0.02.

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

Huebsch at 10:41, 6 April 2022

2022-04-06T10:41:12Z

← Older revision		Revision as of 10:41, 6 April 2022
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Kaltakm at 07:40, 1 September 2020

2020-09-01T07:40:40Z

← Older revision		Revision as of 07:40, 1 September 2020
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	eigenvalues of (default mixing * dielectric matrix)		eigenvalues of (default mixing * dielectric matrix)
	The parameters for the mixing are optimal if the mean eigenvalue Γ<sub>mean</sub>=1, and if the width of the eigenvalue spectrum is minimal. For an initial linear mixing ({{TAG\|BMIX}}≈0) an optimal setting for {{TAG\|AMIX}} can be found easily by setting {{TAG\|AMIX}}<sub>optimal</sub>={{TAG\|AMIX}}<sub>current</sub>*Γ<sub>mean</sub>. For the Kerker scheme ({{TAG\|IMIX}}=1) either {{TAG\|AMIX}} or {{TAG\|BMIX}} can be optimized, but we recommend to change only {{TAG\|BMIX}} and keep {{TAG\|AMIX}} fixed (you must decrease {{TAG\|BMIX}} if the mean eigenvalue is larger than one, and increase {{TAG\|BMIX}} if the mean eigenvalue Γ<sub>mean</sub><1).		The parameters for the mixing are optimal if the mean eigenvalue Γ<sub>mean</sub>=1, and if the width of the eigenvalue spectrum is minimal. For an initial linear mixing ({{TAG\|BMIX}}≈0) an optimal setting for {{TAG\|AMIX}} can be found easily by setting {{TAG\|AMIX}}<sub>optimal</sub>={{TAG\|AMIX}}<sub>current</sub>*Γ<sub>mean</sub>. For the Kerker scheme ({{TAG\|IMIX}}=1) either {{TAG\|AMIX}} or {{TAG\|BMIX}} can be optimized, but we recommend to change only {{TAG\|BMIX}} and keep {{TAG\|AMIX}} fixed (you must decrease {{TAG\|BMIX}} if the mean eigenvalue is larger than one, and increase {{TAG\|BMIX}} if the mean eigenvalue Γ<sub>mean</sub><1).
			However, the optimal {{TAGBL\|AMIX}} depends very much on the system, for metals this parameter usually has to be rather small, e.g. AMIX= 0.02.

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

Schlipf at 09:12, 10 May 2019

2019-05-10T09:12:44Z

← Older revision		Revision as of 09:12, 10 May 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 11:11, 7 March 2019

2019-03-07T11:11:19Z

← Older revision		Revision as of 11:11, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Karsai at 14:36, 17 March 2017

2017-03-17T14:36:26Z

← Older revision		Revision as of 14:36, 17 March 2017
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	{{TAG\|WC}}		{{TAG\|WC}}

	~~== Example Calculations using this Tag ==~~		{{sc\|AMIX\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~constraining local magnetic moments}}, {{TAG~~\|~~Constraining the local magnetic moments}}, {{TAG~~\|~~Determining the Magnetic Anisotropy}}, {{TAG\|Estimation of J magnetic coupling}}, {{TAG\|Including the Spin-Orbit Coupling}}, {{TAG\|NiO}}, {{TAG\|NiO GGA+U}}, {{TAG\|NiO HSE06}}, {{TAG\|NiO LSDA+U~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Mixing]]		[[Category:INCAR]][[Category:Mixing]]

Karsai: /* Example Calculations using this Tag */

2017-02-21T11:39:43Z

Example Calculations using this Tag

← Older revision		Revision as of 11:39, 21 February 2017
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	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|constraining local magnetic moments}}, {{TAG\|Constraining the local magnetic moments}}, {{TAG\|Determining the Magnetic Anisotropy}}, {{TAG\|Estimation of J magnetic coupling}}, {{TAG\|Including the Spin-Orbit Coupling}}, {{TAG\|NiO}}, {{TAG\|NiO GGA+U}}, {{TAG\|NiO HSE06~~}}, {{TAG\|NiO L(S)DA+U~~}}, {{TAG\|NiO LSDA+U}}		{{TAG\|constraining local magnetic moments}}, {{TAG\|Constraining the local magnetic moments}}, {{TAG\|Determining the Magnetic Anisotropy}}, {{TAG\|Estimation of J magnetic coupling}}, {{TAG\|Including the Spin-Orbit Coupling}}, {{TAG\|NiO}}, {{TAG\|NiO GGA+U}}, {{TAG\|NiO HSE06}}, {{TAG\|NiO LSDA+U}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Mixing]]		[[Category:INCAR]][[Category:Mixing]]

Karsai: /* Example Calculations using this Tag */

2017-02-21T11:29:27Z

Example Calculations using this Tag

← Older revision		Revision as of 11:29, 21 February 2017
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	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|constraining local magnetic moments}}, {{TAG\|NiO}}, {{TAG\|NiO LSDA+U}}		{{TAG\|constraining local magnetic moments}}, {{TAG\|Constraining the local magnetic moments}}, {{TAG\|Determining the Magnetic Anisotropy}}, {{TAG\|Estimation of J magnetic coupling}}, {{TAG\|Including the Spin-Orbit Coupling}}, {{TAG\|NiO}}, {{TAG\|NiO GGA+U}}, {{TAG\|NiO HSE06}}, {{TAG\|NiO L(S)DA+U}}, {{TAG\|NiO LSDA+U}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Mixing]]		[[Category:INCAR]][[Category:Mixing]]