Hi, all: I have a basic question on the DOS calculation of onsite-hybrid functional (ONF) calculation. When I check the UG, I can’t find any notes about the DOS plotting of ONF, so I assume the program flow is the same in ONF as normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s no any change in the selected orbitals with ONF. This stays even when I change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can anyone tell me whether the way I use lapw2 is wrong?
Some details about my calculations: I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals of Cr is treated with ONF. HYBR mode is used. If any further information is needed, please let me know. Thanks, Wenhao _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html