[Wien] (no subject)

[Laurence Marks]

I think you misunderstood my email. If you do "head -1 case.klist"
then on the right you will see the actual mesh that was used, e.g.

"    240 k, div: (  6  6  6)"

Here the mesh is 6x6x6. If you do "x kgen" you will see that on the
right it says "(0 allows to specify 3 divisions of G)". Therefore for
a 2x2x2 supercell if I wanted to retain the same density of k-points I
would want to use a 3x3x3 mesh so could enter "0" then "3 3 3"

Note: when you enter a number of k-points, kgen finds the largest,
approximately even mesh such that the total number of k-points is less
than the number you entered. Hence if you entered "2000" for a 1x1x1
cell then for a 2x2x2 supercell a number of "250" is about right.
However, it may not give the mesh you want and entering "300" might
work better (or worse). Experiment with both entering different
divisors and numbers.

Warning: if you are trying to compare the energies (or other things)
for different cells this is somewhat important. If all you are trying
to do is estimate roughly how many you need you probably do not need
to be so careful, but you should of course check that the results are
adequately converged with respect to the k-mesh.

2012/2/21 Saba Sabeti <raskolnikof6028 at yahoo.com>:
> Dear all,
> Thank you so much for your useful guides,
>
> I should round up the result of L/P*M/Q*N/R,isn't it?
> e. g. I round up 1228.25 to 1229 or 1230
> In addition, for completing the information of my work, I'm going to plot
> the dos and band structure
>
> Best regards
> --Saba Sabetti
>
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>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi