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Dear Prof Yates,<BR>
<BR>
Thanks very much, as usual, for the clarification. I am actually trying to compare the band structure of both methods. When I have plotted the two curves (DFT based) and (ab initio TB based using WANNIER90), I realized that the K-point is displaced i.e, in both methods you get the same shape of the curves but in one of them they are at an earlier point (The K point is not the same in both). I looked at the both files and checked positions of atoms and positions of K and M points. I realised that in the .WIN file, the positions of the atoms were still in terms of the lattice vectors whereas they should be in cartesioan coordinates ( either angstroms or bohrs) so I did this correction but it did not seem to have solved the discrepancy. I will attach the ps file just to give you an idea of what i am talking about. Could you please, whenever possible, have a look at teh graph and tell what could have gone wrong.<BR>
<BR>
<BR>
Regards<BR>
<BR>
Elie Moujaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
uk<BR> <br /><hr />Get a new e-mail account with Hotmail - Free. <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now.</a></body>
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