LMIXTAU: Difference between revisions
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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. | ||
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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. Therefore VASP uses {{TAG|LMIXTAU}}=.FALSE. per default. However, when the self-consistency cycle fails to converge for one of the algorithms exploiting [[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 mixing|density mixing]], e.g, {{TAG|IALGO}}=38 or 48, we recommend setting {{TAG|LMIXTAU}}=.TRUE.. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 09:31, 7 June 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..