I am new to VASP software. Now I am trying to calculate the band structure for graphene quantum dot (24 carbon atoms). I don't know how to choose the K points for the GQD structure. Is there any keyword to open the band for graphene quantum dot?
with regards
Manonmani. G
Dear Tao Cheng,
Thanks for your response.
Is there any way to find out out the K points rather than using Vaspkit?
Thanks in advance
Upload your structure here and it gives you Kpoints:
https://www.materialscloud.org/work/tools/seekpath
Dear Eshan Moradpur-Tari,
Thanks for your suggestions sir.
We already tried to get K points from the materials cloud and we have optimized the structure successfully. But when I try to get the band structure of our optimized structure, the band is not opening its like the continuous line and the INCAR and Kpoint files for my band structure calculation is attached for your reference. Is there any modifications in the INCAR file to get the correct band structure of my structure?
Thanks in advance.
Dear Manonmani,
perhaps I misunderstood what your structure looks like, but is there any band structure in the first place? I mean, as a quantum dot, it is inherently a non-periodic structure (unless it should be in fact a 2D periodic array of quantum dots). For an isolated single quantum dot, however, you should get just a discrete set of energy levels rather than a band structure, ain't it so?
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