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band gap accuracy
Date: 2021/12/24 22:17
Name: Ali

I want to know how many decimal places in eV is the accuracy of calculating a band gap with GGA functional?
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Re: band gap accuracy ( No.1 )
Date: 2021/12/27 16:06
Name: Pavel Ondracka  <>

This is highly material dependent and could be pretty much anything. My experience is that standard GGAs like PBE underestimate the quasiparticle band gap by ~50%. So in this regard the number of decimal places is IMO irrelevant. If you are instead asking about the precision of the calculations than this depends on your numerical settings, i.e., k-point density, cutoff energy, basis set, etc.

See for example the Figure 1 in "K. Lejaeghere et al., Reproducibility in density functional theory calculations of solids, Science (80-. ). 351, aad3000 (2016)" for the difference between the accuracy and precision and to understand why you question doesn't make much sense.

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