HFRCUT: Difference between revisions
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For systems with a finite band gap {{TAG|HFRCUT}}=-1 should be set to evaluate an appropriate spherical cutoff radius for the Coulomb kernel automatically. | For systems with a finite band gap {{TAG|HFRCUT}}=-1 should be set to evaluate an appropriate spherical cutoff radius for the Coulomb kernel automatically. | ||
At the limit of many k-points both methods (HFRCUT=-1 and HFRCUT=0) should yield identical results. It is usually expedient to first converge the energies with respect to the number of k-points and then select the method that converges more rapidly for the routine calculations. | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 09:17, 26 April 2021
HFRCUT = [real]
Default: HFRCUT = 0
Description: HFRCUT specifies the spherical cutoff radius for the potential kernel in hybrid functionals.
For systems with a finite band gap HFRCUT=-1 should be set to evaluate an appropriate spherical cutoff radius for the Coulomb kernel automatically.
At the limit of many k-points both methods (HFRCUT=-1 and HFRCUT=0) should yield identical results. It is usually expedient to first converge the energies with respect to the number of k-points and then select the method that converges more rapidly for the routine calculations.
Related Tags and Sections
AEXX, AGGAX, AGGAC, ALDAC, LTHOMAS, hybrid functionals, range separated hybrid functionals, settings for specific hybrid functionals