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.
Energy gap
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Energy gap
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
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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Ou.Hala
- Posts: 4
- Joined: Tue Feb 28, 2017 3:35 pm
Re: Energy gap
Dear Daniele,
Thank you for responding.
Hala Ouarrad
PhD student at Mohammed V University, Morocco.
Thank you for responding.
Hala Ouarrad
PhD student at Mohammed V University, Morocco.