Band Gap for ICHARG = 2
Posted: Tue Nov 21, 2023 2:02 pm
While doing band structure calculations with SCAN FUNCTIONAL AND ICHARG = 11, the error pops up
“ICHARG>9 is currently not supported for meta-GGA functionals. In case you want to calculate band structure with a meta-GGA, use the same method as proposed for hybrid functionals”
i tried to do it in hybrid calculations method but error persisted. So I did it for ICHARG=2 and it works. Band gap is in comparison with literature.
Question is: SCF based band structure calculation is not an issue?
“ICHARG>9 is currently not supported for meta-GGA functionals. In case you want to calculate band structure with a meta-GGA, use the same method as proposed for hybrid functionals”
i tried to do it in hybrid calculations method but error persisted. So I did it for ICHARG=2 and it works. Band gap is in comparison with literature.
Question is: SCF based band structure calculation is not an issue?