I think for insulators, occupation =fixed in the scf calculation. The degauss value is mainly for metals. You are using a broadening of 0.02Ry=0.272eV for a gap which is only 0.04eV. This broadening will likely result in a metallic DOS, which is what you are getting. For the nscf/DOS calculation, I suggest the tetrahedron method. These are explained in the QE manual.
Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS On Oct 13, 2020, at 4:49 PM, Poonam Kaushik <[email protected]<mailto:[email protected]>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Expert, About the first option, I used to confuse to select the correct option for the occupation, smearing type, and broadening part. In my input file, I used an 'mv' smearing with a broadening of 0.02 Ry. So either I can reduce it to 0.01 Ry or I can try any other occupation, like tetrahedra or fixed. my system is an insulator with a small bandgap of 0.04 eV. Also in the third option, I calculated the k path by using the CIF file, and k-pathfinder. Please correct me if I am wrong. Thanks and regards, Poonam Sharma ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India. On Wed, Oct 14, 2020 at 12:18 AM Nicola Marzari <[email protected]<mailto:[email protected]>> wrote: On 13/10/2020 20:43, Poonam Kaushik wrote: > Dear Expert, > So the only option that I have is to include the complete path and do > the calculation again. > Thank you so much for your suggestion. > Mostly welcome, but you have three options - destiny can be generous sometimes. The first option would be doing a more careful DOS: https://www.quantum-espresso.org/Doc/INPUT_DOS.html nicola > > > Thanks and regards, > Poonam Sharma > > > > > ------------------------------------------------------------------------------------------------- > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > > > On Tue, Oct 13, 2020 at 11:53 PM Nicola Marzari > <[email protected]<mailto:[email protected]> > <mailto:[email protected]<mailto:[email protected]>>> wrote: > > > > > From the most to the less likely, it could be that your DOS has some > broadening that masks the existence of a small gap, or that the gap > closes across the last two segments of the path that you are > missing, or > that you are very unlucky and the band gaps closes at points that do > not > lie on a high symmetry path. > > nicola > > > On 13/10/2020 19:53, Poonam Kaushik wrote: > > > > Dear Experts, > > I have one query regarding k path selection. After using Kpath > finder > > (https://www.materialscloud.org/work/tools/seekpath ), i got > this type > > of k path > > G-M-K-G-A-L-H-A|L-M|H-K for my structure. In the calculation, I > used, up > > to G-M-K-G-A-L-H-A. So, is this ok to select a path up to this? > > Basically in the band structure, I am getting some finite gap > while in > > dos I m getting a zero bandgap, after selecting the path up to > > G-M-K-G-A-L-H-A. I am not able to figure out why this is happening? > > Should it help to include the complete path? I am attaching here my > > input file, band structure, and dos. Please have a look. > > > > > https://drive.google.com/drive/folders/1UhUgod8KnvdovJfxMqbJMQwdtb3dE-yY > > > > I'll be very thankful for any suggestions. > > > > Thanks and regards, > > Poonam Sharma > > > > > > > > > > ------------------------------------------------------------------------------------------------- > > Poonam Sharma > > Research Scholar > > Department of Physics > > Indian Institute of Technology Bombay > > Mumbai - 400076 > > India. > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu/> > <http://www.max-centre.eu<http://www.max-centre.eu/>>) > > users mailing list > [email protected]<mailto:[email protected]> > > <mailto:[email protected]<mailto:[email protected]>> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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