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Dear all,<BR> <BR>I calculated the band structure of graphene using a TB model using the Wannier90 package. Results are pretty good. But I am interested in calculating the band structure using a semi empirical TB model where one can input the number of nearest neighbours like 3 nearest neighbours, 6 nearest neighbours , 3 next next nearest neighbours,.....for graphene. Is there a package to do that in QE or does it need to be implemented. Would md (molecular dynamics) perform that?<BR> <BR>Regards<BR> <BR> <BR>Elie Moujaes<BR>University of Nottingham<BR>NG7 2RD<BR>Nottingham<BR>UK<BR> <br /><hr />Do you want a Hotmail account? <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now - Free</a></body>
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