[Pw_forum] band structure folding issue

Wei Li liwei0099 at gmail.com
Mon Jan 18 06:58:07 CET 2016

Hi Everyone

I am calculating the band structure of rectangle graphene, which contains
about 60 C atoms. The high symmetry k-point path is: 0 0.5 0 - 0.5 0 0 - 0
0 0 - 0 0 0.5
​However, the obtained "Dirac point" is not at the Gamma point or the K
point, instead it is at the ​0.0000    0.3421    0.0000 point
​In addition, the so-call ​"Dirac point" obtained in my calculation
contains a small band gap of 0.04 eV.

I don't know what cause this.

Is it due to the band folding? How to obtain the correct Dirac point in
rectangle graphene?


*Wei Li*
State Key Lab of Theoretical & Computational Chemistry
Institute of Theoretical Chemistry
Jilin University
Changchun, 130023
P.R. China
Email: liwei0099 at gmail.com
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