AMIN
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
- [math]\displaystyle{ A\times\min\left(\frac{G^2}{G^2+B^2},A_{\rm min}\right) }[/math]
where [math]\displaystyle{ A }[/math]=AMIX, [math]\displaystyle{ B }[/math]=BMIX, and [math]\displaystyle{ A_{\rm min} }[/math]=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).