[Wien] Error bar in band structure

mitra narimani m.narimani84 at gmail.com
Fri Oct 25 09:52:52 CEST 2019


Hello wien users
I have a question about the error bar in the band structure of monolayers?
How we can calculate the error bar in band structure? Is there a file in
scf running showing the error bars in band structure?  How we can evaluate
the possible systematical/statistical error for the DFT simulations. I
referred to the article with the title of "Error estimates for density
functional theory prediction of surface energy and work function" but I
didn't obtain any result about the calculation procedure of band structure
error bar. Can you help me please?
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