[QE-users] Doubt regarding the band gap calculation of graphene using HSE06
UPASANA NATH
unath at iitg.ac.in
Mon Jul 26 12:30:35 CEST 2021
Dear Sir,
I am calculating the band Gap of pristine graphene (which is zero) using HSE06 functional. but it is coming around 0.2 eV. I am attaching my input and output file here with the mail. kindly help me with is regard.
Thanking you in advance
Regards
Upasana Nath
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210726/aa461107/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hse06_12.out
Type: application/octet-stream
Size: 82689 bytes
Desc: hse06_12.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210726/aa461107/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hse06_12.in
Type: application/octet-stream
Size: 1007 bytes
Desc: hse06_12.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210726/aa461107/attachment-0001.obj>
More information about the users
mailing list