Dear Prof. Blaha, Answering your question as follows;
On Sat, 27 Nov 2021 at 19:55, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > No. You have to "understand" your results. > Once you understand them, you can decide if you neglect something or not. > > Is this a calculation with just one k-point ? > Yes. It is a calculation with one k point > > look into case.outputt > Near Fermi Energy: case.outputtup: 0.00086 664.55 40.0000 0.37 0.0208 case.outputtdn: 0.00886 851.95 46.0000 0.28 0.0244 > > These are data without broadening and you should see how many electrons > (integral of DOS, 3rd column) are up to EF. > > In addition, check out the :BAND ranges in scf2 > You should see a correspondence of those with the DOS (in Ry). > > There are 217 bands Looking forward to your response. with regards, > > Am 27.11.2021 um 14:08 schrieb shamik chakrabarti: > > Yes, the gap 2.875 eV is the value found from SCF. I have tried with > > broadening 0.001 & also with 0.000...however, it shows no improvement. > > Is it due to numerical noise & can be neglected? > > > > On Sat, 27 Nov 2021 at 18:30, Tran, Fabien <fabien.t...@tuwien.ac.at > > <mailto:fabien.t...@tuwien.ac.at>> wrote: > > > > Is 2.875 eV the value of :GAP in case.scf? If yes, it looks like if > > the Fermi energy > > is not placed correctly on the DOS, because the gap between the > > valence and > > conduction band seems to be close to 2.875 eV. > > Could it be due to the broadening in case.int <http://case.int>? Try > > to execute tetra with a reduced (or no) broadening. > > > > ________________________________________ > > From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at > > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > > shamik chakrabarti <shamik15041...@gmail.com > > <mailto:shamik15041...@gmail.com>> > > Sent: Saturday, November 27, 2021 7:54 AM > > To: A Mailing list for WIEN2k users > > Subject: [Wien] Confusion about DOS > > > > Dear Wien2k users, > > > > I have plotted DOS for material with converged > > SCF using HSE06. I got a bandgap of 2,875 eV. However, in the > > plotted DOS it can be seen that a small amount of DOS from the > > valence band is crossing the Fermi energy. I have attached the plot > > to this mail. > > > > Is this crossing can be neglected or I should have to change some > > other parameters like broadening etc. > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > 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/wien@zeus.theochem.tuwien.ac.at/index.html > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > 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 > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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