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://firstname.lastname@example.org/msg11416.html http://email@example.com/msg02523.html http://firstname.lastname@example.org/msg14559.html http://email@example.com/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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