[Wien] k-mesh for different structures

[Laurence Marks]

My personal opinion -- you need to be consistent in terms of the k-point
density, i e. how many k-points you have per au^-3,  not the number of
k-points. Of course for simple structures such as these you can go to big
numbers so it won't matter much and energy convergence should be equivalent.


On Thu, Jul 24, 2014 at 3:21 PM, Yocefu Hattori <yhattori17 at gmail.com>
wrote:

>  Dear users,
>
>
>  I have to calculate and compare the total energy of InN in the wurtzite
> and zinc blend phase and also In which is tetragonal. I've read in a
> article which to compare materials with different structures (e.g. Cubic
> and hexagonal) and with vacancies, the author used the same number of
> k-points. I would like to know why it's correct?
>
> I was thinking in just use the number of k-points such that the energy
> converge for each structure.
>
>
>  Best regards,
>
>
>  Yocefu Hattori.
>
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
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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