LTBOUNDLIBXC

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Revision as of 15:46, 12 January 2022 by Ftran (talk | contribs)

TBOUNDLIBXC = .TRUE. | .FALSE.
Default: TBOUNDLIBXC = .FALSE. 

Description: TBOUNDLIBXC specifies whether or not the Kohn-Sham kinetic-energy density is forced to be larger than the Weizsäcker kinetic-energy density .


For many functionals implemented in the library of exchange-correlation functionals Libxc[1][2][3] it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in OUTCAR below "Parameters of Libxc functionals:" as P ().