[QE-users] 2D Semiconductor GeSe band structure calculation issues.

[Saim Egemen YÜCEL]

Hi everyone, I am an undergraduate student currently learning to use Quantum ESPRESSO for my research project, and I am encountering some issues with my band structure calculations. I would greatly appreciate your guidance as I am very new to this software and eager to learn. 

Background: 
I am working on the band structure of Ge and Se using the PBE-N-KJPAW pseudopotentials. Here are the specifics of my setup: 
Pseudopotentials: PBE-N-KJPAW for both Ge and Se. 
K-point mesh for SCF: 12x12x1 
K-point mesh for NSCF: 24x24x1 

Problem: 
Despite trying different types of pseudopotentials, the band structure graph I obtain does not appear to match the expected results from literature or other computational models. I have attached both the resulting graph and the input/output. 

Questions: 
Could the issue be related to the choice of pseudopotentials or their compatibility with the elements I'm studying? 
Might there be an error in my k-point selection or path for the band structure calculation? 
Are there specific parameters in the input files that I might have overlooked or set incorrectly? 

Sincerely, 
Egemen. 
QE-version: 7.0 

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