> > Dear all, > Respected Mr. Huang
> When I computed the band structure of bi-layer graphene. > > I found that if I fix the displacement of two layers (3.3A) and other > parameters. Change the c-axial (celldm(3)) only. > > The number of bands will be different. > > > The only possible way I can interpret this (I may be wrong) is the variation in the d-like bands (clutter of bands just above the Fermi level). I did a quick(ecut 30,360 Ry) calculation using your 'c' parameters and I got a similar band structure (I restricted #of bands to 20). I think you may not have scaled the z-coordinates accordingly. To confirm the d-character of the clutter-bands, perform k-resolved DOS calculations... the output is really soothing to the eyes :P. If you intend to perform a precise calculation (of order of 1 meV as your ecut suggests), I may suggest convergence with degauss. Finally, as I too am learning the code, I would like to ask if there is any issue to use other Bravais lattice instead of ibrav=0? 24.62 A equals to the result from VASP (should be the correct one) > why should VASP be 'the correct one'... I wouldnt see it as an authority ;) PS: Let me know if I am wrong. Sincerely, Sreekar Guddeti Undergraduate (5th year) IIT Bombay India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110829/b1c2d7e0/attachment.htm
