[Wien] Error bar and systematic and statistical error

[Laurence Marks]

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).

On Mon, Nov 4, 2019 at 9:53 AM mitra narimani <m.narimani84 at gmail.com>
wrote:

> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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