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 wrote:
> Hello wien users
> I have a
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
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
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