Dear Experts, I applied scissors operator in energy bands (now Ef is at VMB, previously it was in the middle of VBM and CMB).

I reduced :FER in the case.insp. I still have two queries: 1) I think we do not need to change anything for DOSS. is it? 2) If I CBM upward, should I adjust/ apply scissors operator in case.inkram file: *case.inkram* 0.1 Gamma: broadening of interband spectrum 0.0 energy shift (s3) inissors operator) * >>>>> I reduced :FER in case.insp by 0.134513495 Ryd. How to use it here + 0.134513495 or * * -0.134513495)?? * 0 add intraband contributions? yes/no: 1/0 12.60 plasma frequencies (from joint, opt 6) 0.20 Gammas for Drude terms Yours Sincerely Bhamu On Fri, Dec 2, 2016 at 7:29 PM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > Dear Experts > > I tried to get band structure of wide band gap semiconductor. When I > preformed usual DFT of DFT+U, I see my Ef is at VBM. But when I calculated > PBE+mBJ+U, my VBM shifted down (if some one want to see, I will email it as > it is not possible to attach here) by a value of -1.24689eV at M point, > -1.24913eV at H point. > > So, by going through literature and from mailing list, I came to know that > I have to apply scissors operator. > I went through the following important links > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11416.html > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02523.html > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14559.html > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13025.html > > to see how I can apply this operation. > I could not get perfectly and puzzling, how to apply scissors operator. > > If I understood well then I should convert above mentioned energy into Ry > and put into the following case files: > > 1) *case.int <http://case.int> for DOSS, **but where?* > pbe #Title > -1.50 0.002 3.500 0.003 #Emin, DE, Emax, Gauss-Broad > 11 N 0.000 #Number of DOS-cases,G/L/B broadening (Ry) > > 2) *in case.insp for band * > ### Data configuration > -21.0 12.0 2 # energy range, energy switch (1:Ry, > 2:eV) > 1 0.5362044322 # Fermi switch, Fermi-level (in > Ry units) * >> If i am not wrong, I should add the rubbish energy into > this Ef* > 1 999 # number of bands for heavier plotting > 1,1 > 0 1 0.2 # jatom, jtype, size of heavier > plotting > > and > > 3) *in case.inkram* > > 0.1 Gamma: broadening of interband spectrum > 0.0 energy shift (scissors operator) >>>>> > *here?? * > 0 add intraband contributions? yes/no: 1/0 > 12.60 plasma frequencies (from joint, opt 6) > 0.20 Gammas for Drude terms > > > *Now another query is:* > Form the below dispersion curve, I am getting VBM at H but there is a > small bump (peak) between K and G point which is 0.14eV towards the Ef. > Can ignore this value? or I should apply this value (-1.1898eV or > -0.0874486553Ryd) for scissors operator? > > > > > Sincerely > Bhamu > > > >

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