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<p>Dear Elie.</p>
<p><br></p>
<p>You wrote at 3/29/2010, 2:32:45 PM</p>
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<p><span class=rvts7>Dear all,</span></p>
<p><span class=rvts7> </span></p>
<p><span class=rvts7>I am trying to get the band structure of bi layer graphene but I am not quite sure about the input..I am using experimental values for a and c..Of course a= 2.46 A and c=6.7079 A.</span></p>
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<p>Not "of course". Bilayer graphene is two-dimensional structure which means that parameter c should be as big as possible bause between neighboring bigrahenes should be enough space (10-15 A) for neglecting interaction between them. I suppose you to use such value (for the draft, of course!):</p>
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<p><span class=rvts7> </span><span class=rvts8>celldm(1) =4.608737, celldm(3)=4.725459</span></p>
<p><span class=rvts8> </span></p>
<p><span class=rvts8> /</span></p>
<p><span class=rvts8>ATOMIC_SPECIES</span></p>
<p><span class=rvts8> C 12.00000 C.pz-rrkjus.UPF</span></p>
<p><span class=rvts8>ATOMIC_POSITIONS crystal</span></p>
<p><span class=rvts8> C 0.000000 0.000000 0.000000 </span></p>
<p><span class=rvts8> C 0.000000 0.000000 0.28838 </span></p>
<p><span class=rvts8> C 0.333333 -0.33333 0.000000 </span></p>
<p><span class=rvts8> C -0.333333 0.33333 0.28838 </span></p>
<p><span class=rvts7> </span></p>
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<p>Hope it helps!</p>
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<p><span class=rvts10>-- </span></p>
<p><span class=rvts10>Sincerely yours,</span></p>
<p><span class=rvts10>Pavel B Sorokin </span><a class=rvts11 href="mailto:PBSorokin@gmail.com">mailto:PBSorokin@gmail.com</a></p>
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