BMIX MAG: Difference between revisions
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{{TAG|MIXPRE}}, | {{TAG|MIXPRE}}, | ||
{{TAG|WC}} | {{TAG|WC}} | ||
{{sc|BMIX_MAG|Examples|Examples that use this tag}} | |||
== Example Calculations using this Tag == | == Example Calculations using this Tag == | ||
Revision as of 09:35, 19 March 2017
BMIX_MAG = [real]
Default: BMIX_MAG = 1.0
Description: BMIX_MAG sets the cutoff wave vector for Kerker mixing scheme[1] (IMIX=1 and/or INIMIX=1) for the magnetization density.
The default mixing parameters for spinpolarized calculations are:
These settings are consistent with an (initial) spin enhancement factor of 4, which is usually a reasonable approximation.
There are only a few other parameter combinitions which can be tried, if convergence turns out to be very slow. In particular, for slabs, magnetic systems and insulating systems (e.g. molecules and clusters), an initial "linear mixing" can result in faster convergence than the Kerker model function.[1] One can therefore try to use the following setting
AMIX = 0.2 BMIX = 0.0001 ! almost zero, but 0 will crash some versions AMIX_MAG = 0.8 BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions
Mind: For spinpolarized calculations the defaults for the mixing parameters AMIX and BMIX are different than for the non-spinpolarized case.
Related Tags and Sections
IMIX, INIMIX, MAXMIX, AMIX, BMIX, BMIX_MAG, AMIN, MIXPRE, WC
Example Calculations using this Tag
constraining local magnetic moments, Constraining the local magnetic moments, Determining the Magnetic Anisotropy, Estimation of J magnetic coupling, Including the Spin-Orbit Coupling, NiO, NiO GGA+U, NiO HSE06, NiO LSDA+U