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
Moderators: Global Moderator, Moderator
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Density of states
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) .
Last edited by admin on Fri Jul 27, 2007 12:32 pm, edited 1 time in total.