[QE-users] Band Structure and DOS contradiction

[B S Bhushan]

 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

Thanks..

On Thu, May 17, 2018 at 12:27 PM, B S Bhushan <ecebhushan at gmail.com> wrote:

> Dear Dr. Giovanni,
> Thank you very much for your response.
>
> Attached are the Bandstructure and DOS plots, and the input scripts.
> The system is a 5*5 graphene cell with single Sulfur dopant.
>
> Thanks.
>
>
> On Thu, May 17, 2018 at 12:18 PM, B S Bhushan <ecebhushan at gmail.com>
> wrote:
>
>> Dear Dr. Giovanni,
>> Thank you very much for your response.
>>
>> Attached are the Bandstructure and DOS plots, and the input scripts.
>> The system is a 5*5 graphene cell with single Sulfur dopant.
>>
>>
>>
>>
>> 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** ????
>>>
>>> Giovanni
>>>
>>>
>>>
>>> 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.
>>>
>>>
>>> Sincerely,
>>> B S Bhushan,
>>> Ph.D Scholar,
>>> ABV- Indian Institute of Information Technology and Management, Gwalior.
>>> www.bsbhushan.com
>>>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at 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.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
>>>
>>>
>>> _______________________________________________
>>> users mailing list
>>> users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>
>>
>
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