[Wannier] Al Chain

[Jonathan Yates]

On 23 Jan 2010, at 11:40, Mohammad Saghayezhian wrote:

> We have a problem with constructing well-localized wannier functions  
> for Al chain, According to (ab initio transport properties of  
> nanostructures from maximally localized wannier functions) PRB  
> 69,035108 (Calzolari et al), we followed the steps one by one, we  
> took the same vacuum, lattice parameter, kpoints, and everything,  
> but the wanniers are not localized and the ratio of Im/Re is rather  
> large,
>  Hence it is highly appreciated if you kindly help us with this  
> problem.

Mohammad,

  I haven't tried that particular calculation myself. Obviously at  
some point in time it was working fine! In order to help we really  
need more information. Post the input files for pwscf and wannier90  
*.win file. The *.wout file is also useful.

One suggestion is to compare your ab-initio bands with figure 2; and  
then check you have the energy windows in a sensible position in the  
wannier90 calculation.

  Yours
   Jonathan



-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1  
3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/