INCAR, POSCAR, and KPOINTS are the same but for the same calculation, the bandgap is changing. First, I relaxed the structure then did the self-consistent calculation, and bandstructure calculation. Obviously, for this, I changed my POSCAR, INCAR and KPOINTS accordingly. I am trying to reproduce the results of this paper.


Here are my INCAR File Parameters for the calculation of the Band structure System = X PREC = Accurate ISTART = 1 ICHARG = 11 NBANDS = 63 ISPIN = 1 ENCUT = 550 NELM = 100 NELMIN = 5 EDIFF = 1E-6 LREAL = Auto ALG0 = Normal NSW = 0 IBRION = -1 ISIF = 2 ISMEAR = 0 SIGMA = 0.05 LWAVE = .TRUE. LCHARG = .TRUE. NCORE =4

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    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Nov 2, 2023 at 17:08
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    $\begingroup$ Hello @AshfaqOhi, welcome to MMSE. Could you please clarify your question? For example, the band gap has been changed, but changed from what? Do you mean you did an LDA and a PBE calculation, and your PBE band gap is different from your LDA band gap? Or do you mean that your PBE band gap is different than the experimental band gap? If it is the latter case, could you also provide the difference? Please edit your question clarifying this. Hope to see you in this forum more! $\endgroup$ Nov 2, 2023 at 18:28
  • $\begingroup$ You need to edit your question and give enough explanation of what you have done, what you got and so on. As for now, what I understand from your question is that you have calculate the band gap of a system and then repeated the same thing again with the same set of files but you got differenet band gap!? you may have written DOSCAR files or WAVECAR files into the same directory you are working on and then reused those files for the new caculation, maybe that's why you are having different outcomes. Please explain what you have done so others can help you with your question. $\endgroup$ Nov 3, 2023 at 8:07


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