Dear Prof Blaha,, Thank you for your prompt reply. Earlier I had used low and dense k-mesh, but it seems I have to rerun scf with unshifted k-mesh.
Osama On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > You missed an important comment: > > CoSb3.scf::GAP : 0.0502 Ry = 0.683 eV (provided you have a > proper k-mesh) > > PROVIDED YOU HAVE A PROPER K-MESH. > We discussed this several time in the mailing list. If you do the > scf-cycle with a shifted k-mesh and the gap is at gamma, the reported gap > in the scf-file (or the DOS) is NOT ok. (How should it know that the gap at > gamma is smaller, when gamma is not calculated ??) > > You can get a "correct" gap using an unshifted (but denser) k-mesh, or you > read the gap value from the band structure. > > > Am 12.07.2013 08:54, schrieb > wien-bounces@zeus.theochem.**tuwien.ac.at<wien-boun...@zeus.theochem.tuwien.ac.at> > : > Dear Prof, Blaha and Wien2k users,, > > I'm looking for your urgent help about the following: > > - I'm calculating DOS and band structure of CoSb3. I noted strange > behaviour when comparing the values obtained from DOS and band structure. > The analysis utility gives me a value of Eg equals to 0.684eV while the > band structure shows crossing of Fermi level at G-point (i.e metallic). If > I shifted manually the value of Eg in case.insp to match the top of the > valence band the band gap appears to be ~ 0.4 eV. These values were > obtained when I used mBJ scheme. I got similar behaviour when using GGA, > but of course the Eg values are smaller. > > - I have doubt about something going wrong after preparing the required > files for the band plot (may be in case.output1). This is because when I > directly plot bands, i.e without - x lapw1 -band -up/-dn steps, I get the > correct band gap. Of course the lines look not connected with no symmetry > points written. However, I'm not sure about what input files I should > provide to you, I attach case.struct, DOS and the cases of the band plots. > > > Analysis of parameter: > :FER :GAP > in CoSb3.scf (showing last 10 / 1 lines) > > --- FER ----------- > in 1 files: > CoSb3.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.5239017718 > --- GAP ----------- > in 1 files: > CoSb3.scf::GAP : 0.0502 Ry = 0.683 eV (provided you have a > proper k-mesh) > > > I attach two files for plots of DOS and band structures > > > -- > Osama > Prof Dr Osama Ali Yassin > Professor of Solid State Physics and ICTP regular associate > Department of Physics, Faculty of Science > Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > -- *Osama * *Prof Dr Osama Ali Yassin ** ** * *Professor of Solid State Physics and ICTP regular associate* *Department of Physics, Faculty of Science* *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia * * *
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