LMIXTAU: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|LMIXTAU|.TRUE. {{!}} .FALSE.|.FALSE.}} | {{TAGDEF|LMIXTAU|.TRUE. {{!}} .FALSE.|.FALSE.}} | ||
Description: send the kinetic energy density through the density mixer as well. | Description: send the kinetic-energy density through the [[Density mixing|density mixer]] as well. | ||
---- | ---- | ||
In many cases the [[Density | In many cases, the [[Density mixing|density-mixing scheme]] works well enough without passing the kinetic-energy density through the mixer. Therefore VASP uses {{TAG|LMIXTAU}}=.FALSE. per default. However, when the self-consistency cycle fails to converge for one of the algorithms exploiting [[Density micing|density mixing]], e.g, {{TAG|IALGO}}=38 or 48, we recommend setting {{TAG|LMIXTAU}}=.TRUE.. | ||
== Related | == Related tags and articles == | ||
{{TAG|METAGGA}}, | {{TAG|METAGGA}}, | ||
{{TAG|LMAXTAU}} | {{TAG|LMAXTAU}} | ||
| Line 14: | Line 13: | ||
[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]][[Category:Electronic | [[Category:INCAR]][[Category:Exchange-correlation functionals]][[Category:metaGGA]][[Category:Electronic minimization]][[Category:Density mixing]] | ||
Revision as of 13:58, 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. 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..