IMIX

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Revision as of 17:11, 7 February 2011 by Mmars (talk | contribs)

IMIX = 0 | 1 | 2 | 4
Default: IMIX = 4 

Description: IMIX specifies the type of mixing.


The mixed density is given by
with =AMIX and =BMIX
If BMIX is chosen to be very small, e.g. BMIX=0.0001, a simple straight mixing is obtained. Please mind, that BMIX=0 might cause floating point exceptions on some platforms.
  • IMIX=2: A variant of the popular Tchebycheff mixing scheme.[2]
In our implementation a second order equation of motion is used, that reads:
with =AMIX, =BMIX, and =AMIN.
A simple velocity Verlet algorithm is used to integrate this equation, and the discretized equation reads (the index N now refers to the electronic iteration, F is the force acting on the charge):
where
and
.

Related Tags and Sections

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

References


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