<div dir="ltr">Could you please also let us know, on what basis they will be ordered?<br><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><span style="color:rgb(204,51,204)"><font color="#000000"><br><br><br><br><br><br><br></font>********************************************************</span><br><font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br><b><span style="font-family:times new roman,serif">Prof. Pati'</span></b>s group,<br><span style="color:rgb(56,118,29)">Chemistry and Physics Materials unit</span>,<br><span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581, 2809</span><br><a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br><span style="color:rgb(204,51,204)">*********************************************************</span><br></div></div></div>
<br><div class="gmail_quote">On Thu, Nov 6, 2014 at 4:30 PM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
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1. How are the WFs in hr.dat arranged? (Pang Rui)<br>
2. Re: How are the WFs in hr.dat arranged? (Mostofi, Arash)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 06 Nov 2014 09:42:42 +0800<br>
From: Pang Rui <<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>><br>
To: <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: [Wannier] How are the WFs in hr.dat arranged?<br>
Message-ID: <<a href="mailto:af1e8898be97510e4701f3dc0dab1f89@127.0.0.1">af1e8898be97510e4701f3dc0dab1f89@127.0.0.1</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Dear all<br>
I am a new user to W90. I followed example10 and get the corresponding<br>
hr.dat. But I am puzzled with the order of the wannier functions. In the<br>
example, the atomic position was gave as<br>
C2 0.0000000000 0.0000000000 0.2500000000<br>
C1 0.0000000000 0.0000000000 0.7500000000<br>
C1 0.3333333333 0.6666666667 0.2500000000<br>
C2 -0.3333333333 -0.6666666667 0.7500000000<br>
But in the projection block, the projections was given as<br>
C1:sp2;pz<br>
C2:pz<br>
So my question is,how the code dicide the order of these 10 WFs in<br>
hr.dat?how can I determine which WF is corresponding pz of the first<br>
C2,for<br>
example? In R=0,I found the following four group of data<br>
0 0 0 10 4 -2.985233 0<br>
0 0 0 9 8 -2.985233 0<br>
0 0 0 8 9 -2.985233 0<br>
0 0 0 4 10 -2.985233 0<br>
which are quite close to the nearest neibough hopping integral of<br>
graphene. I guess they are pz hopping interals of the corresponding atoms.<br>
But I am confused with the way that the code arranged them, and it seems<br>
that the answer cannot be found in the userguide.<br>
Could someone help me?<br>
<br>
--<br>
PostDoc<br>
Department of Physics, South University of Science and Technology of China<br>
Shenzhen, Guangdong, PRC, 518500<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 6 Nov 2014 09:27:31 +0000<br>
From: "Mostofi, Arash" <<a href="mailto:a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>><br>
To: "<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>" <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: Re: [Wannier] How are the WFs in hr.dat arranged?<br>
Message-ID: <<a href="mailto:16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D@imperial.ac.uk">16BF6F06-B5C8-4D47-93B9-F6BE25C93C8D@imperial.ac.uk</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
Dear Pang Rui,<br>
<br>
The order of the Wannier functions in *_hr.dat is the same as the order they appear in the *.wout output file at the end of the wannierisation procedure. There is no correspondence to the order in which the atomic positions are specified in *.win, nor is there necessarily any correspondence to the order in which the projections are specified in *.win. The positions of the WF centres are reported in *.wout and this will tell you which WF is associated with which atom.<br>
<br>
Hope this helps,<br>
<br>
Arash<br>
<br>
?<br>
Dr Arash Mostofi ? <a href="http://www.mostofigroup.org" target="_blank">www.mostofigroup.org</a><<a href="http://www.mostofigroup.org" target="_blank">http://www.mostofigroup.org</a>><br>
Imperial College London<br>
Director, Thomas Young Centre @Imperial<br>
Assistant Director, CDT in Theory & Simulation of Materials<br>
Warden, Wilkinson & Weeks Hall<br>
<br>
<br>
<br>
<br>
On 6 Nov 2014, at 01:42, Pang Rui <<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a><mailto:<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>>> wrote:<br>
<br>
Dear all<br>
I am a new user to W90. I followed example10 and get the corresponding<br>
hr.dat. But I am puzzled with the order of the wannier functions. In the<br>
example, the atomic position was gave as<br>
C2 0.0000000000 0.0000000000 0.2500000000<br>
C1 0.0000000000 0.0000000000 0.7500000000<br>
C1 0.3333333333 0.6666666667 0.2500000000<br>
C2 -0.3333333333 -0.6666666667 0.7500000000<br>
But in the projection block, the projections was given as<br>
C1:sp2;pz<br>
C2:pz<br>
So my question is,how the code dicide the order of these 10 WFs in<br>
hr.dat?how can I determine which WF is corresponding pz of the first<br>
C2,for<br>
example? In R=0,I found the following four group of data<br>
0 0 0 10 4 -2.985233 0<br>
0 0 0 9 8 -2.985233 0<br>
0 0 0 8 9 -2.985233 0<br>
0 0 0 4 10 -2.985233 0<br>
which are quite close to the nearest neibough hopping integral of<br>
graphene. I guess they are pz hopping interals of the corresponding atoms.<br>
But I am confused with the way that the code arranged them, and it seems<br>
that the answer cannot be found in the userguide.<br>
Could someone help me?<br>
<br>
--<br>
PostDoc<br>
Department of Physics, South University of Science and Technology of China<br>
Shenzhen, Guangdong, PRC, 518500<br>
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