AMIN: Difference between revisions
No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
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> | :<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}}. | ||
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