Did you fully converge the calculation or just do one iteration? You have to fully converge. Also, what does "grep :MV case.scf | tail" give?
On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao <wenhao...@uiowa.edu> wrote: > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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