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
