[Wien] Error bar and systematic and statistical error

mitra narimani m.narimani84 at gmail.com
Mon Nov 4 16:53:21 CET 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?  How can we calculate
the possible systematical/statistical error for the DFT simulations. My
calculations are based on DFT by wien2k within only GGA and I don't have
any experimental results to compare with. 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. Could you help me please?
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