[Wannier] Wannier90 calculation related issue

Lorenzo Paulatto paulatz at gmail.com
Thu May 31 18:30:20 CEST 2018


> 
> Something wrong!
> rlatt(i,j) = 0.40474288765015115 at(i,j)= 1.0000000000000000
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Dear Anindya,
I think this happens if the lattice you defined in the prefix.win file 
is not consistent with the one in the pw.x input. You can provide a 
snippet of the two if you wish we have a look. Don't forget to re-run
   wannier90.x -pp prefix
before pw2wannier90 if you edit it.

hth

-- 
Lorenzo Paulatto - Paris


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