Dear Vahid Askarpour, currently, I am trying by fixing occupation tetrahedra and fixed also. I'll update here if everything works fine. Thank you so much for your response and suggestion.
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 1:19 AM Poonam Kaushik <[email protected]> wrote: > > 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]> > 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]>> 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>) >> > > users mailing list [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 >> >
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