I am performing band structure calculations for bilayer graphene using QE codes. I used X-crysden for the k-point mesh 3x3x1 with 50 points along each k-path (gG-K-M-gG). My graphene sheet (148C) isn't a traditional cell. I used a 2x2x1 supercell. In the band structure I uploaded, Fermi energy is adjusted to 0ev. My workflow is as follows-

First I performed a relaxed calculation of the cell with 148C atoms with AA stacking of both layers having a separation of 1 Ang. Then, I performed the band calculation with an appropriate high symmetry path, after which I plotted the bands. @AbdulMuhaymin

enter code here

Please guide me with the error.

enter image description here


The bands do not meet at the k-point but at some other high symmetry point. Also if we zoom in a little there is a band gap that is clearly inconsistent. Why do we observe such behavior?

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    $\begingroup$ Please, provide the input files as a code block in your question (scf.in, optional nscf.in, bands.in) and your workflow. What structure of bilayer graphene have you used? AA stacking or AB stacking? $\endgroup$ Jun 15 at 5:11
  • $\begingroup$ @Akash please add those details as an edit to your question and not in comments $\endgroup$ Jun 16 at 3:54
  • $\begingroup$ How can i add files ? @VandanRevanur $\endgroup$ Jun 16 at 4:06
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    $\begingroup$ @AkashSaxena you can use three ``` symbol to start and end a code block. You don't need to upload a file. You can copy paste the content of the file into that code block. See mattermodeling.meta.stackexchange.com/q/417/6055 $\endgroup$ Jun 16 at 4:16


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