[QE-users] Band Structure and DOS contradiction
giovanni.cantele at spin.cnr.it
Wed May 16 14:36:24 CEST 2018
Maybe you could send input files and a plot of DOS and band structure to help people to figure out
what is happening.
If DOS and band structure do not agree with each other, I would not trust to either!!!
What do you mean that you repeat the calculation with **different theory** ????
> On 16 May 2018, at 13:17, B S Bhushan <ecebhushan at gmail.com> wrote:
> 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 theory.
> 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.
> www.bsbhushan.com <http://www.bsbhushan.com/>
> users mailing list
> users at lists.quantum-espresso.org
Giovanni Cantele, PhD
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.fisica.unina.it/~cantele
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users