[Wannier] param_get_projection: Atom site not recognised c1

[Jonathan Yates]

On 8 Jan 2013, at 13:41, Xu Yuehua wrote:

> hello all:
>  
> i have a strange problem. in the input *.win, i write
> Begin Projections
> C1:sp2;pz
> C2:pz
> End Projections
>  
> Wannier90 is running in LIBRARY MODE

>  param_get_projection: Atom site not recognised c1
>  
> 
> so i am wondering,anyone can help me,because in the example 10, the C1,C2 is writen in the graphite.win. i thought it is correct.

 The error is caused when the labels used in the projections (C1, C2) do not match the labels given to the atoms. In standalone mode these are set in the win file, in library mode they are passed by the calling program.

 You haven't told us how you are running W90 - although I can see that it is in library mode. You need to get the calling program to use the labels C1 and C2. If this is not possible, other options include - giving co-ordindates of the projections directly (using f= or c=) - or put a Pz orbital on each C atom and a 's' orbital midway between bonded atoms.

 Jonathan



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