[Wien] Error bar and systematic and statistical error

[mitra narimani]

Thank you for your response but I mentioned that I don't have any
experimental results to compare with. Do you mean I must also do my
calculations within LDA and compare the results with our previous results?

On Mon, Nov 4, 2019, 19:23 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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