[Wannier] pw2wannier90.x error message, need some help

[Jonathan Yates]

On 2 May 2013, at 00:33, Long Zhang <lzhang6789 at gmail.com>
 wrote:
> 
> ------------------ cut error message from out.pw2wan -------------------------
> Checking info from wannier.nnkp file
>  
>   Something wrong! 
>   rlatt(i,j) =    1.000000010346257       at(i,j)=  -0.5000000000000000     
> ------------------ cut error message from out.pw2wan -------------------------
> 
> I don't have a clue how this discrepancy comes, why there are mismatching coordinates?
> Or, does this mean something wrong in the pwscf calculations? 
> How can I fix it ? 

In your pwscf calculation you have a fcc primitive cell (ibrav=2). In the w90 calculation you have specified a simple cubic cell. You need to enter the correct cell in the win file.

 Yours
  Jonathan




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