[Wien] k point
علاء عبد الحميد
aladin331 at gmail.com
Mon Jan 14 20:24:43 CET 2008
Dear Wien2K users
Why the number of the k points in the case of super-cell becomes
leeser than the k point in the case of the bulk samples.
I have read that the calculations for the unit cell is obtained with
35 k-points, while for the supercell with vacancies the calculations
is obtained with only 2 k-points. It would be reasonable to compare
the results if all the calculations are converged with the number of
k-points.
sincerely
Aladin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080114/f4a956ba/attachment.html
More information about the Wien
mailing list