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INIMIX

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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
with =AMIX and =BMIX
  • INIMIX=2
No mixing (equal to INIMIX=0 and AMIX=1, not recommended)

Related Tags and Sections

IMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE, WC

Examples that use this tag


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