[Wien] The parameters to obtain an accurate small gap

[Xavier Rocquefelte]

Dear Xiangyan,

10 meV is more than very small!

However, accuracy and parameters to adjust (or tune) will really depend 
on the material, the size of the unit cell, the nature of the bonding...

If you want a more accurate answer, we need a more accurate question ;)

Cheers

Xavier



Le 12/09/2018 à 11:33, 薄祥䶮 a écrit :
> Dear Dr. P. Blaha and Wien2k users，
>
> I am trying to calculate a material with a very small gap about 10 
> meV, and I want to get the value of the gap to be as accurate as possible.
> How should I do it? For example, what setting parameters should be 
> set? I know I should use a large K-mesh and set the convergence LIMIT 
> to be small. What else can I do?
>
> Thank you,
> Xiangyan Bo
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180912/19fca3a8/attachment.html>