INIMIX: Difference between revisions
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{{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}} | {{TAGDEF|INIMIX|0 {{!}} 1 {{!}} 2|1}} | ||
Description: | 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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: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> | ||
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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 | == Related tags and articles == | ||
{{TAG|IMIX}}, | {{TAG|IMIX}}, | ||
{{TAG|MAXMIX}}, | {{TAG|MAXMIX}}, | ||
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{{TAG|MIXPRE}}, | {{TAG|MIXPRE}}, | ||
{{TAG|WC}} | {{TAG|WC}} | ||
[[Category:INCAR]][[Category: | {{sc|INIMIX|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Density mixing]] | |||
Latest revision as of 13:51, 17 October 2024
INIMIX = 0 | 1 | 2
Default: INIMIX = 1
Description: Determines the functional form of the initial mixing matrix in the Broyden scheme (IMIX=4).
The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless INIMIX must not be changed from the default setting: anything which can be done with INIMIX can also be done with AMIX and BMIX, and changing AMIX and BMIX is definitely preferable.
Possible choices for INIMIX are:
- INIMIX=0
- Linear mixing according to the setting of AMIX
- INIMIX=1
- Kerker mixing (see IMIX=1) according to the settings of AMIX and BMIX.
- The mixed density is given by
- with =AMIX and =BMIX
- INIMIX=2
Related tags and articles
IMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE, WC