LNOAUGXC: Difference between revisions

Revision as of 15:34, 10 June 2024

LNOAUGXC = .TRUE. | .FALSE.
Default: LNOAUGXC = .FALSE.

Description: LNOAUGXC specifies if the meta-GGA exchange-correlation functionals are evaluated with a density that is augmented or not.

The Kohn-Sham kinetic-energy density $\tau_{\sigma}$ should in principle be larger than the von Weizsäcker kinetic-energy density $\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla\rho_{\sigma}\right\vert^{2}/\left(8\rho_{\sigma}\right)$ . 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 with the compensation charge, which should alleviate the breaking of the condition $\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}$ .

The breaking

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-The KS 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 with the compensation charge, 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>. 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 with the compensation charge, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>.
 The breaking

LNOAUGXC: Difference between revisions

Revision as of 15:34, 10 June 2024

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