AMIN: Difference between revisions

Revision as of 09:12, 10 May 2019

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

A\times\min\left(\frac{G^2}{G^2+B^2},A_{\rm min}\right)

where $A$ =AMIX, $B$ =BMIX, and $A_{\rm min}$ =AMIN.

Related Tags and Sections

IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, MIXPRE, WC

Examples that use this tag

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).

Contents

[kerker:prb:81-1] G. P. Kerker, Phys. Rev. B 23, 3082 (1981).

[bluegel:thesis:88-2] S. Blügel, PhD Thesis, RWTH Aachen (1988).

[johnson:prb:88-3] D. D. Johnson, Phys. Rev. B38, 12807 (1988).

[pulay:cpl:80-4] P. Pulay, Chem. Phys. Lett. 73, 393 (1980).

[1]

[2]

[3]

[4]

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	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:~~Charge~~ Mixing]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density Mixing]]