[Wien] energy vs DOS
James Maibam
jamesmind11 at yahoo.com
Wed Apr 29 11:02:06 CEST 2009
Dear
WIEN2k users,
I do the electronic calculation for the SCF cycle. I have taken 5000 k points and it reduces to 165 k points. And I calculate yhe eigen valuues at 165 points. But when I do the DOS calculation the energy ranges appear upto 1.2 Ryd. I like to increase the DOS values upto around 2.5 Ryd. How can i get those graph for the energy values about 2.5 Ryd. Also I get energy value negative, but in the literature all the energy values are positive. Please give reply.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090429/4a24c2e5/attachment.html
More information about the Wien
mailing list