LNOAUGXC: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|LNOAUGXC|.TRUE. {{!}} .FALSE. |.FALSE.}} | {{TAGDEF|LNOAUGXC|.TRUE. {{!}} .FALSE. |.FALSE.}} | ||
Description: {{TAG|LNOAUGXC}} specifies if the | Description: {{TAG|LNOAUGXC}} specifies if the {{TAG|METAGGA}} exchange-correlation functionals are evaluated with a density that is augmented or not. | ||
---- | ---- | ||
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>. 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 | 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>. 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 the functionals of the TPSS family. | Not having <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math> satisfied can make the calculations unstable, in particular with the functionals of the TPSS family. | ||
Revision as of 15:43, 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 . 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 the functionals of the TPSS family.
See LTBOUNDLIBXC for a related tag.
Related tags and articles
References