I want to calculate the band energies of a 2D material with respect to the vacuum level to normalize my band energies with Quantum Espresso. I found a post here, which was not really satisfying for me. Is this the only way to do it?

Another question that I am asking myself is; suppose I apply an electric field in z-direction to the 2D material. Would it still be possible to compute the vacuum level in that case, because my potential would be altered by the applied electric field?

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    $\begingroup$ Since it has been a couple of days without an answer, I'll just make a comment about the first question. I don't know of any other way to get the band energies with reference to vacuum other than the method in the post. Why is it not "satisfying"? In terms of computation, you can extract it from a typical SCF, which you'd probably do anyway, with no additional calculations required (of course I can see how it's tedious for bulk materials where you'd need to converge wrt slab thickness). $\endgroup$
    – CW Tan
    Jun 24 at 10:19


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