AMIN: Difference between revisions
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{{TAGDEF|AMIN|[real] | {{TAGDEF|AMIN|[real]|min(0.1,{{TAG|AMIX}},{{TAG|AMIX_MAG}})}} | ||
Description: {{TAG|AMIN}} | Description: {{TAG|AMIN}} specifies the minimal mixing parameter in Kerker's initial approximation{{cite|kerker:prb:1981}} to the charge-dielectric function used in the Broyden{{Cite|bluegel:phd:1988}}{{cite|johnson:prb:1988}}/Pulay{{cite|pulay:cpl:1980}} mixing scheme ({{TAG|IMIX}}=4, {{TAG|INIMIX}}=1). | ||
---- | ---- | ||
== Related | Kerker's initial approximation{{cite|kerker:prb:1981}} for the charge-dielectric function is given by | ||
:<math>\max\left(\frac{AG^2}{G^2+B^2},A_{\rm min}\right),</math> | |||
where <math>A</math>={{TAG|AMIX}}, <math>B</math>={{TAG|BMIX}}, and <math>A_{\rm min}</math>={{TAG|AMIN}}. | |||
== Related tags and articles == | |||
{{TAG|IMIX}}, | {{TAG|IMIX}}, | ||
{{TAG|INIMIX}}, | {{TAG|INIMIX}}, | ||
| Line 14: | Line 17: | ||
{{TAG|MIXPRE}}, | {{TAG|MIXPRE}}, | ||
{{TAG|WC}} | {{TAG|WC}} | ||
[[Category:INCAR]][[Category: | {{sc|AMIN|Examples|Examples that use this tag}} | ||
== References == | |||
[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]] | |||
Latest revision as of 09:31, 25 June 2024
AMIN = [real]
Default: AMIN = min(0.1,AMIX,AMIX_MAG)
Description: AMIN specifies the minimal mixing parameter in Kerker's initial approximation[1] to the charge-dielectric function used in the Broyden[2][3]/Pulay[4] mixing scheme (IMIX=4, INIMIX=1).
Kerker's initial approximation[1] for the charge-dielectric function is given by
where =AMIX, =BMIX, and =AMIN.
Related tags and articles
IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, MIXPRE, WC