LMIXTAU

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Revision as of 18:14, 1 April 2022 by Huebsch (talk | contribs)

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.

Related Tags and Sections

METAGGA, LMAXTAU

Examples that use this tag


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