LNOAUGXC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 6: | Line 6: | ||
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}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite|kurth:ijqc:1999}} 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 {{TAG|LNOAUGXC}}=.TRUE. in {{FILE|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>. | 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}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)</math>.{{cite|kurth:ijqc:1999}} 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 {{TAG|LNOAUGXC}}=.TRUE. in {{FILE|INCAR}}, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>. | ||
Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with | Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with TPSS family of functionals. | ||
See {{TAG|LTBOUNDLIBXC}} for a related tag. | See {{TAG|LTBOUNDLIBXC}} for a related tag. | ||
Revision as of 15:54, 10 June 2024
LNOAUGXC = .TRUE. | .FALSE.
Default: LNOAUGXC = .FALSE.
Description: LNOAUGXC specifies if the METAGGA 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 .[1] 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, which should alleviate the breaking of the condition .
Not having satisfied can make the calculations unstable, in particular with TPSS family of functionals.
See LTBOUNDLIBXC for a related tag.
Related tags and articles
References