<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">A guess. Look at older literature where people have compared LDA, PBE and other functionals for the band structure of well known materials (e.g. silicon). Compare the difference to experiment for these. Then do the same (e.g. LDA, PBE) for your system to get an idea. This is an experimental approach (i.e., similar to what any good experimentalist does when calibrating an instrument).</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Nov 4, 2019 at 9:53 AM mitra narimani <<a href="mailto:m.narimani84@gmail.com">m.narimani84@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><span style="font-size:12.8px;font-family:sans-serif">Hello wien users</span><div dir="auto" style="font-size:12.8px;font-family:sans-serif"><font face="sans-serif">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?</font></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>