INIMIX: Difference between revisions

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

No mixing (equal to INIMIX=0 and AMIX=1, not recommended)

@@ Line 10: / Line 10: @@
 :Linear mixing according to the setting of {{TAG|AMIX}}
 *{{TAG|INIMIX}}=1
-:Kerker mixing according to the settings of {{TAG|AMIX}} and {{TAG|BMIX}}
+:Kerker mixing (see {{TAG|IMIX}}=1) according to the settings of {{TAG|AMIX}} and {{TAG|BMIX}}.
+:The mixed density is given by
+::<math>\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)</math>
+:with <math>A</math>={{TAG|AMIX}} and <math>B</math>={{TAG|BMIX}}
 *{{TAG|INIMIX}}=2
 :No mixing (equal to {{TAG|INIMIX}}=0 and {{TAG|AMIX}}=1, not recommended)
-== Related Tags and Sections ==
+== Related tags and articles ==
 {{TAG|IMIX}},
 {{TAG|MAXMIX}},
@@ Line 24: / Line 27: @@
 {{TAG|MIXPRE}},
 {{TAG|WC}}
+{{sc|INIMIX|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:Mixing]]
+[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]]