AMIN: Difference between revisions
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{{TAGDEF|AMIN|[real]|min(0.1,{{TAG|AMIX}},{{TAG|AMIX_MAG}})}} | {{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<ref name="kerker:prb:81"/> initial approximation to the charge dielectric function used in the Broyden<ref name="bluegel:thesis:88"/><ref name="johnson:prb:88"/>/Pulay<ref name="pulay:cpl:80"/> mixing scheme ({{TAG|IMIX}}=4, {{TAG|INIMIX}}=1). | ||
---- | ---- | ||
Kerker's<ref name="kerker:prb:81"/> initial approximation for the charge dielectric function is given by | |||
:<math>A\times\min\left(\frac{G^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 Sections == | == Related Tags and Sections == | ||
{{TAG|IMIX}}, | {{TAG|IMIX}}, | ||
| Line 13: | Line 17: | ||
{{TAG|MIXPRE}}, | {{TAG|MIXPRE}}, | ||
{{TAG|WC}} | {{TAG|WC}} | ||
== References == | |||
<references> | |||
<ref name="kerker:prb:81">[http://link.aps.org/doi/10.1103/PhysRevB.23.3082 G. P. Kerker, Phys. Rev. B 23, 3082 (1981).]</ref> | |||
<ref name="bluegel:thesis:88">S. Blügel, PhD Thesis, RWTH Aachen (1988).</ref> | |||
<ref name="johnson:prb:88">[http://link.aps.org/doi/10.1103/PhysRevB.38.12807 D. D. Johnson, Phys. Rev. B38, 12807 (1988).]</ref> | |||
<ref name="pulay:cpl:80">[http://dx.doi.org/10.1016/0009-2614(80)80396-4 P. Pulay, Chem. Phys. Lett. 73, 393 (1980).]</ref> | |||
</references> | |||
---- | ---- | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Mixing]] | [[Category:INCAR]][[Category:Mixing]] | ||
Revision as of 16:42, 8 February 2011
AMIN = [real]
Default: AMIN = min(0.1,AMIX,AMIX_MAG)
Description: AMIN specifies the minimal mixing parameter in Kerker's[1] initial approximation to the charge dielectric function used in the Broyden[2][3]/Pulay[4] mixing scheme (IMIX=4, INIMIX=1).
Kerker's[1] initial approximation for the charge dielectric function is given by
where =AMIX, =BMIX, and =AMIN.
Related Tags and Sections
IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, MIXPRE, WC
References
- ↑ a b G. P. Kerker, Phys. Rev. B 23, 3082 (1981).
- ↑ S. Blügel, PhD Thesis, RWTH Aachen (1988).
- ↑ D. D. Johnson, Phys. Rev. B38, 12807 (1988).
- ↑ P. Pulay, Chem. Phys. Lett. 73, 393 (1980).