[Wannier] Wannier functions of Cmc21 phase of Hydrogen
jonathan.yates at materials.ox.ac.uk
Tue Jan 4 20:15:54 CET 2011
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?
My first suggestion is to set
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.
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
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