Hello,
when i run the scf and nscf file for band calculation. i obtained for example highest and lowest energy level 6,65 eV and 7.08 eV, respectively. Its mean that band gap = 0.43 eV
Also fermi level = 6.87 eV. But i draw the .dat file in the origin, the band structure exhibit metallic behavior. No band gap. why did it occurs?
Best
Greetings, Merve Özcan . I encountered a similar issue as well. Upon executing the scf files using Quantum Espresso (BURAI), I observed discrepancies in the HOMO, LUMO, and Fermi level values compared to when I visualized them in Origin. However, the variance in the HOMO-LUMO (Bandgap) values remained constant. This suggests a displacement within the origin file. If you closely analyze the data, this distinction becomes evident.
For your reference, I have attached two images: one from the software and the other from Origin. Despite the differing values, the bandgap remains consistent.
Guruprasad Gorthala first of all many thank your answer. Yes, i understand your graphs. ı mean that your band gap is stable in two situation. But, i run the scf file and i obtained the band gap from HOMO-LUMO in the output file. And finally i draw the band structure using band .dat file in the origin. But band gap changed. I obtain also much smaller in the origin. For example i obtain 0,411 eV in the scf run. Also i obtain 0,221 eV using band dat file in the origin. Do you have any comment for this issue?
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