[QE-users] Band Structure and DOS contradiction

B S Bhushan ecebhushan at gmail.com
Wed May 16 13:17:18 CEST 2018

 Dear Experts,

I am analyzing defected graphene with different dopants.
In very few cases... I end up having contradictory DOS and Band structure.

The Band structure shows a small band gap at the fermi level, however, the
DOS shows states on the fermi level.
Same result appears even if the calculation is repeated with different
In such cases, Should I depend on the Band structure or the DOS.
What should I call the system, *metallic *or* semi-metallic *or*
semi-conducting *???

Please suggest.

B S Bhushan,
Ph.D Scholar,
ABV- Indian Institute of Information Technology and Management, Gwalior.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180516/60a4ca5b/attachment.html>

More information about the users mailing list