LNOAUGXC: Difference between revisions
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:<math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math> | :<math>\tau_{\sigma}=\frac{1}{2}\sum_{i}\nabla\psi_{i\sigma}^{*}\cdot\nabla\psi_{i\sigma}</math> | ||
should, in principle, be larger than the von Weizsäcker kinetic-energy density{{cite|kurth:ijqc:1999}} | should, in principle, be larger than the von Weizsäcker kinetic-energy density{{cite|kurth:ijqc:1999}} | ||
:<math>\tau_{\sigma}^{\textrm{W}}=\left\vert\nabla n_{\sigma}\right\vert^{2} | :<math>\tau_{\sigma}^{\textrm{W}}=\frac{\left\vert\nabla n_{\sigma}\right\vert^{2}}{8 n_{\sigma}}.</math> | ||
However, this may not always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If {{TAG|LNOAUGXC}}=.TRUE. is set in the {{FILE|INCAR}} file, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>. | However, this may not always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If {{TAG|LNOAUGXC}}=.TRUE. is set in the {{FILE|INCAR}} file, then the pseudo density is not augmented, which should alleviate the breaking of the condition <math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>. | ||
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]][[Category:Projector-augmented-wave method]] | |||
[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:meta-GGA]] | |||
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Latest revision as of 11:02, 7 January 2025
LNOAUGXC = .TRUE. | .FALSE.
Default: LNOAUGXC = .FALSE.
Description: LNOAUGXC specifies if a meta-GGA functional is 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 always be the case, particularly within the PAW spheres, when the pseudo density is augmented with the compensation charge. If LNOAUGXC=.TRUE. is set in the INCAR file, then the pseudo density is not augmented, which should alleviate the breaking of the condition .
A violation of can make the calculations unstable, in particular with the TPSS family of functionals.
Mind:
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