[Wannier] Wannier functions of molecular crystal

[Jonathan Yates]

On 14 Apr 2010, at 07:29, Gianluca Giovannetti wrote:

> Dear Jonathan,
> 
> thank you for your reply. 
> 
> I think the symmetry of the WFs should be of p character.
> 
> I have however one problem.
> I have 4 bands.
> The number of Carbon ions in one molecule is 22 (and there are 2 molecules).
> 
> How can i set the flags:
> 
> begin projections
> 
> end projections
> 
> in such case in order to avoid the code messagge: "param_get_projection: too many projections defined"?

Gianluca,
 
The short cut notion
C:pz
 would put a single p orbital on all C sites - so would lead to the error you describe.

To specify a p_z orbital on a single site you can use fraction or cartesian coordinates
 eg f=0,0.50,0:pz
Alternatively if you give the atoms on which you want to have projections a different name in the atom list eg 'C1' then you can just do C1:pz (see example10 - and Chapter 3 of the user guide)

 Yours
  Jonathan




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