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Dear all,<br></blockquote><div> </div><div> Respected Mr. Huang<br><br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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When I computed the band structure of bi-layer graphene.<br>
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I found that if I fix the displacement of two layers (3.3A) and other<br>
parameters. Change the c-axial (celldm(3)) only.<br>
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The number of bands will be different.<br>
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<br></blockquote><div>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. <br>
<br>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?<br><br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
24.62 A equals to the result from VASP (should be the correct one)<br></blockquote><div>why should VASP be 'the correct one'... I wouldnt see it as an authority ;)<br><br>PS: Let me know if I am wrong.<br>Sincerely,<br>
Sreekar Guddeti<br>
Undergraduate (5th year)<br>
IIT Bombay<br>
India <br></div><br></div>