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

[Giovanni Cantele]

I do not know the correct structure of monolayer GeSe. However, after a
quick Google search, I find for example
this paper
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.024002
If this is the structure you're looking for, the input structure is wrong
in that you have only two atoms in the unit cell
sharing the same z coordinate. So, you're plotting the band structure of a
perfectly flat monolayer.

The other parameters you mention, such as k-point grid, could affect a band
structure only if you use
settings bringing it to a very approximate ground state. I would not say
that this is your case.

Be careful: you're using PAW pseudopotentials for which the default setting
ecutrho = 4 * ecutwfc might not be enough, usually
settings from 8 to even 12 ecutwfc are required.
Giovanni


-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno lun 16 dic 2024 alle ore 22:38 Saim Egemen YÜCEL <
20290601 at ogrenci.ankara.edu.tr> 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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