Band-structure calculation using meta-GGA functionals: Difference between revisions

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[[:Category:Band structure|Band-structure calculations]] with [[:Category:Meta-GGA|meta-GGA functionals]] are not as straightforward as for GGA functionals, since the Hamiltonian depends also on the kinetic-energy density. The steps for calculating the band structure with meta-GGA functionals are the same as for [[Band-structure_calculation_using_hybrid_functionals|hybrid functionals]].
For [[:Category:Band structure|band-structure calculations]] with [[:Category:Meta-GGA|meta-GGA functionals]], follow the same procedure as for [[Band-structure_calculation_using_hybrid_functionals|band-structure calculations using hybrid functionals]]. The reason is that a regular k mesh has to be provided in order to compute the kinetic-energy density.


==Related tags and articles==
==Related tags and articles==
{{FILE| KPOINTS}}, {{FILE| KPOINTS_OPT}}
{{FILE| KPOINTS}}, {{FILE| KPOINTS_OPT}}, [[Band-structure calculation using hybrid functionals]]


== References ==
== References ==


[[Category:Meta-GGA]][[Category:Band structure |Band structure]][[Category:Howto|Howto]]
[[Category:Meta-GGA]][[Category:Band structure |Band structure]][[Category:Howto|Howto]]

Latest revision as of 13:54, 19 July 2022

For band-structure calculations with meta-GGA functionals, follow the same procedure as for band-structure calculations using hybrid functionals. The reason is that a regular k mesh has to be provided in order to compute the kinetic-energy density.

Related tags and articles

KPOINTS, KPOINTS_OPT, Band-structure calculation using hybrid functionals

References