[QE-users] Band Structure and DOS contradiction
B S Bhushan
ecebhushan at gmail.com
Fri May 18 12:50:22 CEST 2018
Dear Dr. Giovanni,
Thank you very much for your response. Apologies... if the mail is received
I think my earlier mail has not reached to the forum due to exceeded
attachment size limit.
Here, I am sending the mail again with the images of graphene system,
Bandstructure and DOS, as well as the input scripts attached as a google
The system is a 5*5 graphene cell with single Sulfur dopant.
B S Bhushan,
ABV- Indian Institute of Information Technology and Management, Gwalior.
On Wed, May 16, 2018 at 6:06 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:
> 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
> 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.
> 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 <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
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