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Kerker's initial approximation{{cite|kerker:prb:1981}} for the charge-dielectric function is given by
Kerker's initial approximation{{cite|kerker:prb:1981}} 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>
:<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}}.
where <math>A</math>={{TAG|AMIX}}, <math>B</math>={{TAG|BMIX}}, and <math>A_{\rm min}</math>={{TAG|AMIN}}.


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[[The_VASP_Manual|Contents]]
[[Category:INCAR tag]][[Category:Density mixing]]
 
[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density Mixing]]

Latest revision as of 14:08, 17 October 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

Examples that use this tag

References

  1. ↑ a b G. P. Kerker, Efficient iteration scheme for self-consistent pseudopotential calculations, Phys. Rev. B 23, 3082 (1981).
  2. ↑ S. Blügel, PhD Thesis, RWTH Aachen (1988).
  3. ↑ D. D. Johnson, Phys. Rev. B 38, 12807 (1988)
  4. ↑ P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
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