[DFTB-Plus-User] Regarding Fermi energy

u3129004 at edu.gifu-u.ac.jp u3129004 at edu.gifu-u.ac.jp
Tue Jan 19 17:05:50 CET 2016


Dear DFTB+ users,

I calculated graphene nanoribbon using DFTB+NEGF (please refer to an 
attached file). I checkd the position of Fermi energy by typing like 
following:

grep "Fermi energy" ./detailed.out

However it was found that Fermi energy = 0.0 eV.
I think this value is not true because in this case of graphene, this 
material should be semiconductor. 

Please tell me how to know right Fermi energy.

In addition, this is the first time I use DFTB+NEGF. So it is possible 
that I made mistakes in my input files. It would be very helpful if you 
could give me any advice.

Thank you in advance,
Kazuma
---------------------------------------------------
Kazuma KIHIRA
Environmental & Renewable Energy Systems Division
Graduate School of Engineering, Gifu University
E-mail:u3129004 at edu.gifu-u.ac.jp
---------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GNR.jpg
Type: image/jpeg
Size: 36488 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160120/2b08dfe1/attachment-0001.jpg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: arm7.gen
Type: application/octet-stream
Size: 2423 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160120/2b08dfe1/attachment-0001.obj>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: dftb_in.hsd.device
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160120/2b08dfe1/attachment-0003.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: dftb_in.hsd.drain
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160120/2b08dfe1/attachment-0004.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: dftb_in.hsd.source
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160120/2b08dfe1/attachment-0005.ksh>


More information about the DFTB-Plus-User mailing list