[Wannier] Wannier functions of Cmc21 phase of Hydrogen

[Jonathan Yates]

On 4 Jan 2011, at 13:53, Vahid Askarpour wrote:

> 
>  
> The two Wannier functions are not real and the spread is large.  Is this output reasonable or am I missing something? Is there a way to lower the spread and make the functions real?

Vahid,

 My first suggestion is to set
guiding_centres=.true.
 in the win file.
(look through the mailing list archives to see what this does - put simply it can help the minimisation)

Another suggestion is to try different projections - even just two randomly located Gaussians should be ok here.


 Jonathan
 


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