MIXPRE: Difference between revisions
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Description: {{TAG|MIXPRE}} specifies the metric in the Broyden mixing scheme({{TAG|IMIX}}=4). | Description: {{TAG|MIXPRE}} specifies the metric in the Broyden mixing scheme({{TAG|IMIX}}=4). | ||
---- | ---- | ||
== Related | *{{TAG|MIXPRE}}=0 | ||
:No preconditioning, metric=1 | |||
*{{TAG|MIXPRE}}=1 | |||
:"Inverse Kerker" metric with automatically determined {{TAG|BMIX}} (determined in such a way that the variation of the preconditioning weights covers a range of a factor 20) | |||
*{{TAG|MIXPRE}}=2 | |||
:"Inverse Kerker" metric with automatically determined {{TAG|BMIX}} (determined in such a way that the variation of the preconditioning weights covers a range of a factor 200) | |||
*{{TAG|MIXPRE}}=3 (implemented for test purposes; '''not''' recommended) | |||
:"Inverse Kerker" metric with {{TAG|BMIX}} from {{FILE|INCAR}}, the weights for the metric are given by | |||
::<math>P\left(G\right)=1+\frac{B^2}{G^2}</math> | |||
:with <math>B</math>={{TAG|BMIX}}. | |||
The preconditioning is done only on the total charge density (i.e. up+down component) and not on the magnetization charge density (i.e. up-down component). In our experience, the introduction of a metric always improves the convergence speed. The best choice is {{TAG|MIXPRE}}=1 (i.e. the default). | |||
== Related tags and articles == | |||
{{TAG|IMIX}}, | {{TAG|IMIX}}, | ||
{{TAG|INIMIX}}, | {{TAG|INIMIX}}, | ||
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{{TAG|AMIN}}, | {{TAG|AMIN}}, | ||
{{TAG|WC}} | {{TAG|WC}} | ||
{{sc|MIXPRE|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[Category:INCAR]][[Category: | [[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]] | ||
Latest revision as of 14:46, 8 April 2022
MIXPRE = 0 | 1 | 2 | 3
Default: MIXPRE = 1
Description: MIXPRE specifies the metric in the Broyden mixing scheme(IMIX=4).
- MIXPRE=0
- No preconditioning, metric=1
- MIXPRE=1
- "Inverse Kerker" metric with automatically determined BMIX (determined in such a way that the variation of the preconditioning weights covers a range of a factor 20)
- MIXPRE=2
- "Inverse Kerker" metric with automatically determined BMIX (determined in such a way that the variation of the preconditioning weights covers a range of a factor 200)
- MIXPRE=3 (implemented for test purposes; not recommended)
The preconditioning is done only on the total charge density (i.e. up+down component) and not on the magnetization charge density (i.e. up-down component). In our experience, the introduction of a metric always improves the convergence speed. The best choice is MIXPRE=1 (i.e. the default).
Related tags and articles
IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, WC