LNOAUGXC

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LNOAUGXC = .TRUE. | .FALSE.
Default: LNOAUGXC = .FALSE. 

Description: LNOAUGXC specifies if the meta-GGA exchange-correlation functionals are evaluated with a density that is augmented or not.


The Kohn-Sham kinetic-energy density should in principle be larger than the von Weizsäcker kinetic-energy density . However, this may not be always the case in particular within the PAW spheres when the pseudo density is augmented with the compensation charge. If LNOAUGXC=.TRUE. in INCAR, then the pseudo density is not augmented with the compensation charge, which should alleviate the breaking of the condition .

Not having satisfied can make the calculations unstable, in particular with the functionals of the TPSS family.

See LTBOUNDLIBXC for a related tag.


Related tags and articles

METAGGA, LTBOUNDLIBXC

Examples that use this tag

References