Dear Khan I faced a similar problem when working on CoSb2, and could solve the problem by following the instructions given by P. Blaha in an earlier mail. Just do non-shifted k-mesh scf. Read the comment given below (highlighted by red colour)..
Osama --------------------------------------------------------------------------------------------------- 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-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 On Tue, Dec 31, 2013 at 3:13 PM, Banaras Khan <banarasphysic...@gmail.com>wrote: > Dear WIEN2k Members > > I am working on CoP3 skutterudute compound and tried to get the electronic > structure by minimizing the internal parameters. > > Bandgap is clearly seen in density of states and from the grep command > but the Bandgap is not there in the Electronic Band > > Structure. Please guide me.. > > Thanks > > Banaras Khan > University of Malakand, Chakdara, Pakistan. > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > 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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