[Wien] The parameters to obtain an accurate small gap

=?GBK?B?saHP6f6f?= bxy1202 at 126.com
Wed Sep 12 11:33:31 CEST 2018


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180912/e852ee58/attachment.html>


More information about the Wien mailing list