Are you sure that your structure is correct? Most issues like this are because you are trying something unreasonable, e.g. you have the wrong symmetry, combination of atoms etc. Have you checked that your structure is valence neutral -- if not then it will be metallic not semiconducting in general.
On Fri, Oct 23, 2020 at 12:35 PM abderrazek khireddine <aalar...@gmail.com> wrote: > Yes, I've used TEMP again, same problem. > > ---------- Forwarded message --------- > من: Peter Blaha <pbl...@theochem.tuwien.ac.at> > Date: الجمعة، 23 أكتوبر، 2020 17:45 > Subject: Re: Fermi level! > To: abderrazek khireddine <aalar...@gmail.com> > > > Did you use TEMP instead of TETRA ??? > > > PS: Please use the mailing list for questions, not my personal email. > > Regards > > Am 23.10.2020 um 17:32 schrieb abderrazek khireddine: > > Hi. > > The Fermi level is usually at VBM for semiconductors within wien2k. But > > as for my calculations, it was above CBM, which negatively affected the > > optical properties. How to change the Fermi level to VBM exactly. > > best regardes > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > <https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!G0EbQAWl8-qGciXnEuoEh23yMLOTWYWoDUGQAn_-Ama5wGHiCWeRvttGd0BXRUyZ1p1Bwg$> > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > <https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!G0EbQAWl8-qGciXnEuoEh23yMLOTWYWoDUGQAn_-Ama5wGHiCWeRvttGd0BXRUzFcn01VA$> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!G0EbQAWl8-qGciXnEuoEh23yMLOTWYWoDUGQAn_-Ama5wGHiCWeRvttGd0BXRUzI6uQUQA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!G0EbQAWl8-qGciXnEuoEh23yMLOTWYWoDUGQAn_-Ama5wGHiCWeRvttGd0BXRUz03DvTaw$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
_______________________________________________ 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
