[QE-users] Query regarding k path selection, mismatching of band gap

[Poonam Kaushik]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201013/9c68d0d6/attachment.html>