[Wannier] Wannier functions of molecular crystal

[Gianluca Giovannetti]

Dear Jonathan,

thank you for the reply.

I think i have still some troubles to understand how to give a good starting
guess. :-)

Please let look at this paper:

J. Phys. Soc. Jpn. *78* <http://jpsj.ipap.jp/archive/JPSJ-78.html> (2009)
113704

and let think we want to reproduce exactly the WFs in their Fig. 3.

As you can see the Wannier functions are localized over all the molecule and
they look like some linear combination of p states over all the C and H
ions.

Is the option " f=0,0.50,0:pz" a good starting guess?
Is the latter option the best i can use in such case?

ciao

G.


On Wed, Apr 14, 2010 at 11:00 AM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> 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
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH,
> UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/<http://users.ox.ac.uk/%7Eoums0549/>
>
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