LTBOUNDLIBXC: Difference between revisions

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{{TAGDEF|TBOUNDLIBXC|.TRUE. {{!}} .FALSE. |.FALSE.}}
{{TAGDEF|TBOUNDLIBXC|.TRUE. {{!}} .FALSE. |.FALSE.}}


Description: {{TAG|TBOUNDLIBXC}} specifies wether or not the kinetic-energy density <math>\tau_{\sigma}</math> is forced to be larger than the Weizs\"{a}cker <math>\tau_{\sigma}^{\textrm{W}}</math>
Description: {{TAG|TBOUNDLIBXC}} specifies wether or not the kinetic-energy density <math>\tau_{\sigma}</math> is forced to be larger than the Weizsäcker <math>\tau_{\sigma}^{\textrm{W}}</math>
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For many functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} 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 {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>).
For many functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} 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 {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>).

Revision as of 15:44, 12 January 2022

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

Description: TBOUNDLIBXC specifies wether or not the kinetic-energy density is forced to be larger than the Weizsäcker


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 ().