INIMIX: Difference between revisions
No edit summary |
|||
Line 30: | Line 30: | ||
{{sc|INIMIX|Examples|Examples that use this tag}} | {{sc|INIMIX|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density mixing]] | [[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]] |
Latest revision as of 14:22, 8 April 2022
INIMIX = 0 | 1 | 2
Default: INIMIX = 1
Description: INIMIX determines the functional form of the initial mixing matrix in the Broyden scheme (IMIX=4).
The initial mixing matrix might influence the convergence speed for complex situations (especially surfaces and magnetic systems), nevertheless INIMIX must not be changed from the default setting: anything which can be done with INIMIX can also be done with AMIX and BMIX, and changing AMIX and BMIX is definitely preferable.
Possible choices for INIMIX are:
- INIMIX=0
- Linear mixing according to the setting of AMIX
- INIMIX=1
- Kerker mixing (see IMIX=1) according to the settings of AMIX and BMIX.
- The mixed density is given by
- Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \rho _{{{\rm {mix}}}}\left(G\right)=\rho _{{{\rm {in}}}}\left(G\right)+A{\frac {G^{2}}{G^{2}+B^{2}}}{\Bigl (}\rho _{{{\rm {out}}}}\left(G\right)-\rho _{{{\rm {in}}}}\left(G\right){\Bigr )}
- with Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): A =AMIX and Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): B =BMIX
- INIMIX=2
Related tags and articles
IMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE, WC