[Wannier] Wannier Digest, Vol 61, Issue 2

[Xu Yuehua]

thank you for you reply.

i am a newer in using wannner function, so i tried to understand you
meaning, it is that so:

if: my system is graphene ,(a3=a3)
begin atoms_frac
C       a1     a2    a3
C       a4     a5    a3
begin atoms_frac
then " *put a Pz orbital on each C atom and a 's' orbital midway between
bonded atoms"*
**
begin projections
f=a1,a2,a3 :pz
f=a4,a5,a3： pz
f=(a1+a4)/2,(a2+a5)/2,a3:l=0
end projections
is it right?

thank you !


On Thu, Jan 10, 2013 at 5:17 PM, <wannier-request at quantum-espresso.org>wrote:

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>    1. Re: param_get_projection: Atom site not recognised c1
>       (Jonathan Yates)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 10 Jan 2013 00:01:32 +0000
> From: Jonathan Yates <jonathan.yates at materials.ox.ac.uk>
> Subject: Re: [Wannier] param_get_projection: Atom site not recognised
>         c1
> To: Wannier90 <wannier at quantum-espresso.org>
> Message-ID: <7CB3CE6F-8B95-4F40-8AB5-8290B32F5C62 at materials.ox.ac.uk>
> Content-Type: text/plain; charset="us-ascii"
>
>
> 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
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
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> End of Wannier Digest, Vol 61, Issue 2
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-- 
Yuehua Xu
Group of Computational Condensed Matter Physics,
National Laboratory of Solid State Microstructures and Department of
Physics,
Nanjing University,
 Nanjing 210093,
 P. R. China
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