[Pw_forum] a question about nbnd setting in band structure calculation

Peter Winey peterwiney at gmail.com
Fri May 11 00:21:57 CEST 2007

Dear all,

I had a little trouble with band calculation for a metallic material, so I
revisited example01.

When I run the "bands" calculation for Al, I found that the results depend
on the setting
of "nbnd". I tried nbnd=8 (the value used in the example) and nbnd=10. The
bands below
the Fermi level are the same in both cases, however, some of the empty bands
are clearly

I am puzzled by this. Is there any physics that I missed?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070510/ebb00054/attachment.html>

More information about the users mailing list