INIMIX - Revision history

Huebsch at 13:51, 17 October 2024

2024-10-17T13:51:51Z

← Older revision		Revision as of 13:51, 17 October 2024
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	{{TAGDEF\|INIMIX\|0 {{!}} 1 {{!}} 2\|1}}		{{TAGDEF\|INIMIX\|0 {{!}} 1 {{!}} 2\|1}}

	Description: ~~{{TAG\|INIMIX}} determines~~ the functional form of the initial mixing matrix in the Broyden scheme ({{TAG\|IMIX}}=4).		Description: Determines the functional form of the initial mixing matrix in the Broyden scheme ({{TAG\|IMIX}}=4).
	----		----
	The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless {{TAG\|INIMIX}} must not be changed from the default setting: anything which can be done with {{TAG\|INIMIX}} can also be done with {{TAG\|AMIX}} and {{TAG\|BMIX}}, and changing {{TAG\|AMIX}} and {{TAG\|BMIX}} is definitely preferable.		The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless {{TAG\|INIMIX}} must not be changed from the default setting: anything which can be done with {{TAG\|INIMIX}} can also be done with {{TAG\|AMIX}} and {{TAG\|BMIX}}, and changing {{TAG\|AMIX}} and {{TAG\|BMIX}} is definitely preferable.
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	{{sc\|INIMIX\|Examples\|Examples that use this tag}}		{{sc\|INIMIX\|Examples\|Examples that use this tag}}
	~~----~~

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

Karsai: /* Related tags and articles */

2022-04-08T14:22:58Z

Huebsch at 11:48, 6 April 2022

2022-04-06T11:48:30Z

← Older revision		Revision as of 11:48, 6 April 2022
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	:No mixing (equal to {{TAG\|INIMIX}}=0 and {{TAG\|AMIX}}=1, not recommended)		:No mixing (equal to {{TAG\|INIMIX}}=0 and {{TAG\|AMIX}}=1, not recommended)

	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|IMIX}},		{{TAG\|IMIX}},
	{{TAG\|MAXMIX}},		{{TAG\|MAXMIX}},
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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]]

Schlipf at 09:14, 10 May 2019

2019-05-10T09:14:37Z

← Older revision		Revision as of 09:14, 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 11:12, 7 March 2019

2019-03-07T11:12:34Z

← Older revision		Revision as of 11:12, 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 09:57, 20 March 2017

2017-03-20T09:57:07Z

← Older revision		Revision as of 09:57, 20 March 2017
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	{{TAG\|MIXPRE}},		{{TAG\|MIXPRE}},
	{{TAG\|WC}}		{{TAG\|WC}}

			{{sc\|INIMIX\|Examples\|Examples that use this tag}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

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

Mmars at 14:53, 8 February 2011

2011-02-08T14:53:59Z

← Older revision		Revision as of 14:53, 8 February 2011
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	:Linear mixing according to the setting of {{TAG\|AMIX}}		:Linear mixing according to the setting of {{TAG\|AMIX}}
	*{{TAG\|INIMIX}}=1		*{{TAG\|INIMIX}}=1
	:Kerker mixing (see {{TAG\|IMIX}}=1) according to the settings of {{TAG\|AMIX}} and {{TAG\|BMIX}}		:Kerker mixing (see {{TAG\|IMIX}}=1) according to the settings of {{TAG\|AMIX}} and {{TAG\|BMIX}}.
	:The mixed density is given by		:The mixed density is given by
	::<math>\rho_{\rm mix}\left(G\right)=\rho_{\rm in}\left(G\right)+A \frac{G^2}{G^2+B^2}\Bigl(\rho_{\rm out}\left(G\right)-\rho_{\rm in}\left(G\right)\Bigr)</math>		::<math>\rho_{\rm mix}\left(G\right)=\rho_{\rm in}\left(G\right)+A \frac{G^2}{G^2+B^2}\Bigl(\rho_{\rm out}\left(G\right)-\rho_{\rm in}\left(G\right)\Bigr)</math>

Mmars at 14:52, 8 February 2011

2011-02-08T14:52:40Z

← Older revision		Revision as of 14:52, 8 February 2011
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	:Linear mixing according to the setting of {{TAG\|AMIX}}		:Linear mixing according to the setting of {{TAG\|AMIX}}
	*{{TAG\|INIMIX}}=1		*{{TAG\|INIMIX}}=1
	:Kerker mixing according to the settings of {{TAG\|AMIX}} and {{TAG\|BMIX}}		:Kerker mixing (see {{TAG\|IMIX}}=1) according to the settings of {{TAG\|AMIX}} and {{TAG\|BMIX}}
			:The mixed density is given by
			::<math>\rho_{\rm mix}\left(G\right)=\rho_{\rm in}\left(G\right)+A \frac{G^2}{G^2+B^2}\Bigl(\rho_{\rm out}\left(G\right)-\rho_{\rm in}\left(G\right)\Bigr)</math>
			:with <math>A</math>={{TAG\|AMIX}} and <math>B</math>={{TAG\|BMIX}}
	*{{TAG\|INIMIX}}=2		*{{TAG\|INIMIX}}=2
	:No mixing (equal to {{TAG\|INIMIX}}=0 and {{TAG\|AMIX}}=1, not recommended)		:No mixing (equal to {{TAG\|INIMIX}}=0 and {{TAG\|AMIX}}=1, not recommended)

Mmars: Created page with '{{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}} Description: {{TAG|INIMIX}} determines the functional form of the initial mixing matrix in the Broyden scheme ({{TAG|IMIX}}=4). ---- The in…'

2011-02-08T14:47:43Z

Created page with '{{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}} Description: {{TAG|INIMIX}} determines the functional form of the initial mixing matrix in the Broyden scheme ({{TAG|IMIX}}=4). ---- The in…'

New page

{{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}}

Description: {{TAG|INIMIX}} determines the functional form of the initial mixing matrix in the Broyden scheme ({{TAG|IMIX}}=4).
----
The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless {{TAG|INIMIX}} must not be changed from the default setting: anything which can be done with {{TAG|INIMIX}} can also be done with {{TAG|AMIX}} and {{TAG|BMIX}}, and changing {{TAG|AMIX}} and {{TAG|BMIX}} is definitely preferable.

Possible choices for INIMIX are:

*{{TAG|INIMIX}}=0
:Linear mixing according to the setting of {{TAG|AMIX}}
*{{TAG|INIMIX}}=1
:Kerker mixing according to the settings of {{TAG|AMIX}} and {{TAG|BMIX}}
*{{TAG|INIMIX}}=2
:No mixing (equal to {{TAG|INIMIX}}=0 and {{TAG|AMIX}}=1, not recommended)

== Related Tags and Sections ==
{{TAG|IMIX}},
{{TAG|MAXMIX}},
{{TAG|AMIX}},
{{TAG|BMIX}},
{{TAG|AMIX_MAG}},
{{TAG|BMIX_MAG}},
{{TAG|AMIN}},
{{TAG|MIXPRE}},
{{TAG|WC}}
----
[[The_VASP_Manual|Contents]]

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

← Older revision		Revision as of 14:22, 8 April 2022
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	{{sc\|INIMIX\|Examples\|Examples that use this tag}}		{{sc\|INIMIX\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

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