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.
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]> 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) > > users mailing list [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 >
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
