LMIXTAU: Difference between revisions
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[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category: | [[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Electronic minimization]][[Category:Density mixing]] | ||
Revision as of 14:22, 8 April 2022
LMIXTAU = .TRUE. | .FALSE.
Default: LMIXTAU = .FALSE.
Description: send the kinetic-energy density through the density mixer as well.
In many cases, the density-mixing scheme works well enough without passing the kinetic-energy density through the mixer. Therefore VASP uses LMIXTAU=.FALSE. per default. However, when the self-consistency cycle fails to converge for one of the algorithms exploiting density mixing, e.g, IALGO=38 or 48, we recommend setting LMIXTAU=.TRUE..