LMIXTAU: Difference between revisions

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..

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 {{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.
 ----
-For the density mixing schemes to work reliably, the charge density mixer must be aware of all quantities that affect the total energy during the self-consistency cycle. For a standard DFT functional, this is solely the charge density. In case of meta-GGAs, however, the total energy depends on the kinetic energy density 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 mixing|density mixing]], e.g, {{TAG|IALGO}}=38 or 48, we recommend setting {{TAG|LMIXTAU}}=.TRUE..
-In many cases the density mixing scheme works well enough without passing the kinetic energy density through the mixer, which is why {{TAG|LMIXTAU}}=.FALSE., per default. However, when the selfconsistency cycle fails to converge for one of the density-mixing algorithms (for instance, {{TAG|IALGO}}=38 or 48), one may set {{TAG|LMIXTAU}}=.TRUE. to have VASP pass the kinetic energy density through the mixer as well.
+== Related tags and articles ==
-This sometimes helps to cure convergence problems in the selfconsistency cycle.
-== Related Tags and Sections ==
 {{TAG|METAGGA}},
 {{TAG|LMAXTAU}}
@@ Line 14: / Line 11: @@
 {{sc|LMIXTAU|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
-[[Category:INCAR]][[Category:XC Functionals]][[Category:metaGGA]][[Category:Electronic Minimization]][[Category:Density Mixing]]
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Density mixing]]