<div>thank you for you reply.</div><div> </div><div>i am a newer in using wannner function, so i tried to understand you meaning, it is that so: </div><div> </div><div>if: my system is graphene ,(a3=a3)</div><div>begin atoms_frac</div>
<div>C a1 a2 a3<br>C a4 a5 a3</div><div>begin atoms_frac<br></div><div>then " <em>put a Pz orbital on each C atom and a 's' orbital midway between bonded atoms"</em></div><div><em></em> </div>
<div>begin projections</div><div>f=a1,a2,a3 :pz</div><div>f=a4,a5,a3： pz</div><div>f=(a1+a4)/2,(a2+a5)/2,a3:l=0</div><div>end projections</div><div>is it right?</div><div> </div><div>thank you !</div><div> </div><div> </div>
<div class="gmail_quote">On Thu, Jan 10, 2013 at 5:17 PM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid" class="gmail_quote">
Send Wannier mailing list submissions to<br>
<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a href="http://www.democritos.it/mailman/listinfo/wannier" target="_blank">http://www.democritos.it/mailman/listinfo/wannier</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:wannier-request@quantum-espresso.org">wannier-request@quantum-espresso.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:wannier-owner@quantum-espresso.org">wannier-owner@quantum-espresso.org</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Wannier digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. Re: param_get_projection: Atom site not recognised c1<br>
(Jonathan Yates)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 10 Jan 2013 00:01:32 +0000<br>
From: Jonathan Yates <<a href="mailto:jonathan.yates@materials.ox.ac.uk">jonathan.yates@materials.ox.ac.uk</a>><br>
Subject: Re: [Wannier] param_get_projection: Atom site not recognised<br>
c1<br>
To: Wannier90 <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Message-ID: <<a href="mailto:7CB3CE6F-8B95-4F40-8AB5-8290B32F5C62@materials.ox.ac.uk">7CB3CE6F-8B95-4F40-8AB5-8290B32F5C62@materials.ox.ac.uk</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
<br>
On 8 Jan 2013, at 13:41, Xu Yuehua wrote:<br>
<br>
> hello all:<br>
><br>
> i have a strange problem. in the input *.win, i write<br>
> Begin Projections<br>
> C1:sp2;pz<br>
> C2:pz<br>
> End Projections<br>
><br>
> Wannier90 is running in LIBRARY MODE<br>
<br>
> param_get_projection: Atom site not recognised c1<br>
><br>
><br>
> 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.<br>
<br>
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.<br>
<br>
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.<br>
<br>
Jonathan<br>
<br>
<br>
<br>
--<br>
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
tel: +44 (0)1865 612797 <a href="http://users.ox.ac.uk/~oums0549/" target="_blank">http://users.ox.ac.uk/~oums0549/</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
Wannier mailing list<br>
<a href="mailto:Wannier@quantum-espresso.org">Wannier@quantum-espresso.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/wannier" target="_blank">http://www.democritos.it/mailman/listinfo/wannier</a><br>
<br>
<br>
End of Wannier Digest, Vol 61, Issue 2<br>
**************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>Yuehua Xu<br>Group of Computational Condensed Matter Physics, <br>National Laboratory of Solid State Microstructures and Department of Physics, <br>Nanjing University,<br>
Nanjing 210093,<br> P. R. China<br>