LTBOUNDLIBXC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
The Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy density <math>\tau_{\sigma}^{\textrm{W}}</math>. However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When {{TAG|TBOUNDLIBXC}}=.FALSE. <math>\tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})</math> | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 17:19, 12 January 2022
TBOUNDLIBXC = .TRUE. | .FALSE.
Default: TBOUNDLIBXC = .FALSE.
Description: TBOUNDLIBXC specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density, Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}} , is enforced before Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tau_{\sigma}} is used in a meta-GGA functional from Libxc.
The Kohn-Sham kinetic-energy density Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tau_{\sigma}} should in principle be larger than the von Weizsäcker kinetic-energy density Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tau_{\sigma}^{\textrm{W}}} . However, for numerical reasons this may not always be the case and can potentially lead to problems depending on the meta-GGA. When TBOUNDLIBXC=.FALSE. Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\displaystyle \tau_{\sigma}=\max(\tau_{\sigma},\tau_{\sigma}^{\mathrm{W}})}