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

[jmasnaghetti]

Il 2024-12-16 22:38 Saim Egemen YÜCEL ha scritto:
> 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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Hi,
if you're trying to plot energy bands along high symmetry lines, you may 
want to use calculation='bands'. You can read in more details in section 
3.3 of the PWscf manual in the user section of quantum-espresso.org.

Regards,
Jacopo Masnaghetti
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