[Wannier] Ab initio based Tight binding model

[Elie Moujaes]

Dear Prof Yates,

 

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.

 

 

Regards

 

Elie Moujaes

University of Nottingham

NG7 2RD

uk
 		 	   		  
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