[QE-users] Band Structure and DOS contradiction

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 calcul

[QE-users] Band Structure and DOS contradiction

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

Re: [QE-users] Band Structure and DOS contradiction

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

Re: [QE-users] Band Structure and DOS contradiction

Dear Dr. Giovanni, Thank you very much for your response. Google drive link below contains the images of structure, Bandstructure and DOS, as well as the input scripts. The system is a 5*5 graphene cell with single Sulfur dopant. https://drive.google.com/open?id=11Q7xfMGCHJDUlPK0amTnWO-y4R70ZQWj

[QE-users] Band Structure and DOS contradiction in doped graphene

Dear Experts, I am analyzing doped graphene using pbe functional. Where, 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 few states on the fermi level. What should I call the system in such cases, *metall

Re: [QE-users] Band Structure and DOS contradiction in doped graphene

Dear B S Bhushan, To me it looks like 1) QE/PWscf sets the Fermi level in the band gap, at some arbitrary energy just so that the number of electrons is conserved: It could be higher (but hardly lower). This is normal, as the energy position is not specifically defined so long as the numb

Re: [QE-users] Band Structure and DOS contradiction in doped graphene

Dear Dr. Apsi, Thank you for the explanation. I considered the Fermi energy value from Non-self consistent calculation (NSCF). As you say broadening is responsible for these few states on the fermi energy, will it be helpful if I change the smearing type??? (Pardon me if the question is pointless