I am computing band structure for 3D-MAPbI3 using Quantum Espresso. As reference, I am referring to a paper published in 2018 where they have computed the band structure using SIESTA code. Although I have kept the k-mesh, Pseudopotentials same as that of the paper, due to which I am getting the exact same "bandgap" as the paper, still the "pattern" of the band structure is different. My question is that is this difference in the pattern of band structure, a result of the usage of two different codes?
James Sifuna
Yes and No:
Absolutely yes if the basis was not converged well in the SIESTA calculations. Alternatively, you may improve the quality of your basis by increasing the mesh cutoff.
No, if the basis sets are well converged in both cases.
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