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Energy gap

Posted: Tue Jul 18, 2017 12:22 am
by Ou.Hala
Dear developers,

At first, I'm working on quantum dots and I'm wondering if my results are correct or not.
When I performed DFT calculations, I found in the r-setup file that my system is a semi-metal. But when I did GW calculations, checking o.qp file, I found that DFT gap is 0.12 eV and GW is 1.91 eV.

What do you think of this results?

Thank you.

Hala Ouarrad

PhD student at Mohammed V University, Morocco.

Re: Energy gap

Posted: Tue Jul 18, 2017 7:56 am
by Daniele Varsano
Dear Hala Ouarrad,
this is something that you should discuss with your supervisor or collaborators.
If there is something that it is not clear for you in reading the results, as a discrepancy between r_setup and output files, please post here the output and report files and we will have a look.

Best,

Daniele

Re: Energy gap

Posted: Tue Jul 18, 2017 11:47 pm
by Ou.Hala
Dear Daniele,

Thank you for responding.


Hala Ouarrad

PhD student at Mohammed V University, Morocco.