Dear Dr. Giovanni, Thank you very much for your response. Apologies... if the mail is received multiple times. 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 drive link. The system is a 5*5 graphene cell with single Sulfur dopant. https://drive.google.com/open?id=11Q7xfMGCHJDUlPK0amTnWO-y4R70ZQWj Thanks. Sincerely, B S Bhushan, Ph.D Scholar, ABV- Indian Institute of Information Technology and Management, Gwalior. www.bsbhushan.com On Wed, May 16, 2018 at 6:06 PM, Giovanni Cantele < giovanni.cant...@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** > ???? > > Giovanni > > > > On 16 May 2018, at 13:17, B S Bhushan <ecebhus...@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. > > > Sincerely, > B S Bhushan, > Ph.D Scholar, > ABV- Indian Institute of Information Technology and Management, Gwalior. > www.bsbhushan.com > > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > 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.cant...@spin.cnr.it <giovanni.cant...@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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