Dear P.Blaha and F.Tran and Wien2k Users I am running wien version14.2 .The purpose of my calculations is to get accurate gap and band structure. Hence I am performing MBJ calculations with the parameters special to semiconductors.
I would like to ask how we should edit case.in0_grr for a mbj calculation in wien2k14.2 ? I read the user guide and checked the mailing list before, I didn’t find any obvious instruction. In user guide, it was written that: when you perform init_mbj_lapw for the second time, some steps must do automatically: - edit case.in0 and change the functional to option XC_MBJ. (ok this step is done). - cp case.in0 case.in0_grr and choose EX_GRR VX_GRR in case.in0_grr. But this step, when I open the case.in0_grr to check that, at first line, it was written that: EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct edition? Should I remove “EC_NONE VC_NONE” from the first line? I think “EX_GRR EC_NONE VX_GRR VC_NONE” means that correlation energy and potential are ignored! But “EX_GRR VX_GRR” alone, means there is a kind of correlation energy and potential as a default for usual mbj calculation. Did I realize correctly?? You answered the question about the use of the PBE instead of LDA for the energy before: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html And it is stated that how we must change case.in0 . But there is no instruction for case.in0_grr. What should be done for this issue? (What kind of edition is correct for case.in0_grr? “EX_GRR VX_GRR”? Or “ EX_GRR EC_NONE VX_GRR VC_NONE”?? I performed both of them for one structure, and got very different result: different Gaps, different total energies and different Fermi-energies!!! ) Please help me. Sincerely Shima M.Pourrad PhD student of physics in condensed matter Science and Research Branch Islamic Azad University
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