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Density of states

Posted: Wed Jul 04, 2007 4:38 pm
by Tyx
I tried to plot the DOS for Silicon, using an FCC cell at zero pressure. I used both ISMEAR=0 with SIGMA=0.01 and ISMEAR=-5. The results are very similar, and it seems that Si is a metal (!). There is no visible gap anywhere...
Any ideas what I'm doing wrong? I tried with v.4.6.13 and 4.6.28 with the same results.

Density of states

Posted: Fri Jul 27, 2007 12:32 pm
by admin
fcc Si has no gap whereas the ground state diamond structure of Si has please look at the vasp workshop files, handsonII.pdf, pps 11 and 15) .