LMIXTAU: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(One intermediate revision by one other user not shown)
Line 3: Line 3:
Description: send the kinetic-energy density through the [[Density mixing|density mixer]] as well.
Description: send the kinetic-energy density through the [[Density mixing|density mixer]] as well.
----
----
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..
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 mixing|density mixing]], e.g, {{TAG|IALGO}}=38 or 48, we recommend setting {{TAG|LMIXTAU}}=.TRUE..


== Related tags and articles ==
== Related tags and articles ==
Line 12: Line 12:
----
----


[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Electronic minimization]][[Category:Density mixing]]
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Density mixing]]

Latest revision as of 14:51, 17 October 2024

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