LMIXTAU: Difference between revisions
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Description: send the kinetic energy density through the density mixer as well. | Description: send the kinetic energy density through the density mixer as well. | ||
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{{ | In many cases the [[Density Mixing|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 algorithms exploiting density mixing, e.g, {{TAG|IALGO}}=38 or 48, one may set {{TAG|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 == | == Related Tags and Sections == | ||
Revision as of 18:14, 1 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, 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.