LMIXTAU

From VASP Wiki
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.

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..

Related tags and articles

METAGGA, LMAXTAU

Examples that use this tag