[Wien] EDOS and supercell

Jedo jedokim at umich.edu
Wed Jun 23 15:25:12 CEST 2010


Hi Folks,

I have a basic question on EDOS shape when using a primitive cell and a 
supercell.
I tried silicon with 2 atoms per primitive cell with 1000 k points and 
get a good smooth EDOS.
However, when I do the same thing with a 2*2*2 supercell with 16 atom 
and 1000 kpoints, the overall shape is ok, but i see up and down peaks. 
Is this a computational consequence (may be I need more k points?) or is 
it physical?
Thanks for the help.

Jedo

-- 
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Jedo Kim, Ph.D Candidate
Heat Transfer Physics Laboratory
2350 Hayward, 2186 GG Brown Bldg.
University of Michigan, Ann Arbor, MI 48109-2143
Email: jedokim at umich.edu, jdzbox at hotmail.com
Tel: 734-764-3487 (o); 734-276-8370 (cell)
http://sitemaker.umich.edu/kaviany
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