LMIXTAU: Difference between revisions
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category: | [[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]][[Category:Electronic Minimization]][[Category:Density Mixing]] | ||
Revision as of 07:50, 6 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, which is why LMIXTAU=.FALSE., per default. However, when the selfconsistency cycle fails to converge for one of the algorithms exploiting density mixing, e.g, IALGO=38 or 48, one may set LMIXTAU=.TRUE. to have VASP pass the kinetic-energy density through the mixer as well. This sometimes helps to cure convergence problems in the selfconsistency cycle.