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?
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
