<div dir="ltr">Thank you very much Aron. Thanks a lot.<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 Sat, Nov 8, 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. Re: How are the WFs in hr.dat arranged? (Aron Szabo)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 07 Nov 2014 12:07:07 +0100<br>
From: Aron Szabo <<a href="mailto:szaboa@iis.ee.ethz.ch">szaboa@iis.ee.ethz.ch</a>><br>
To: <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:545CA7DB.5010404@iis.ee.ethz.ch">545CA7DB.5010404@iis.ee.ethz.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"; Format="flowed"<br>
<br>
In my experience they are ordered by how the projections were defined.<br>
If you have defined:<br>
C1:sp2;pz<br>
C2:pz,<br>
then it will be C1(1) sp2, C1(1) pz, C1(2) sp2, C1(2) pz, C2(1) pz,<br>
C2(2) pz. So indeed #4,8,9, and 10 are the pz orbitals. But it only<br>
works for the initial wavefunctions. During the minimization they can<br>
move freely. So if the initial guess was very far from the maximally<br>
localized states, one orbital that was originally centered on one atom<br>
can in theory move to an other. In the case of graphene the pz orbitals<br>
on the atoms are good trial orbitals, so in the end you will still have<br>
the 4th Wannier function on C1(1), the 8th on C1(2), etc. But the sp2<br>
orbitals will turn into three orbitals at the bond centers, and you<br>
can't tell in advance how will they be ordered. By the way, I found that<br>
it converges even faster if you specify three s-orbitals at the bond<br>
centers instead of the sp2 on every other C atom. Then they also remain<br>
at the same position during the minimization, and the final ordering<br>
would be the same as the order that you defined in the projections block.<br>
<br>
Best regards,<br>
<br>
Aron<br>
PhD student at ETH Zurich<br>
<br>
On 11/06/2014 06:08 PM, SRKC Sharma Yamijala wrote:<br>
> Could you please also let us know, on what basis they will be ordered?<br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
><br>
> ********************************************************<br>
> *Chaitanya Sharma,*<br>
> *Prof. Pati'*s group,<br>
> Chemistry and Physics Materials unit,<br>
> JNCASR, BANGLORE,<br>
> Lab:: (080-2208) 2581, 2809<br>
> <a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
> *********************************************************<br>
><br>
> On Thu, Nov 6, 2014 at 4:30 PM, <<a href="mailto:wannier-request@quantum-espresso.org">wannier-request@quantum-espresso.org</a><br>
> <mailto:<a href="mailto:wannier-request@quantum-espresso.org">wannier-request@quantum-espresso.org</a>>> wrote:<br>
><br>
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> Today's Topics:<br>
><br>
> 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> <mailto:<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>
> <mailto:<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>
> <mailto:<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.<br>
> 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<br>
> corresponding atoms.<br>
> But I am confused with the way that the code arranged them, and it<br>
> 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<br>
> 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>
> <mailto:<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><br>
> <mailto:<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>"<br>
> <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a> <mailto:<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>
> <mailto:<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<br>
> order they appear in the *.wout output file at the end of the<br>
> wannierisation procedure. There is no correspondence to the order<br>
> in which the atomic positions are specified in *.win, nor is there<br>
> necessarily any correspondence to the order in which the<br>
> projections are specified in *.win. The positions of the WF<br>
> centres are reported in *.wout and this will tell you which WF is<br>
> 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><br>
> <<a href="http://www.mostofigroup.org" target="_blank">http://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><br>
> <mailto:<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><br>
> <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.<br>
> 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<br>
> corresponding atoms.<br>
> But I am confused with the way that the code arranged them, and it<br>
> 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<br>
> of China<br>
> Shenzhen, Guangdong, PRC, 518500<br>
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</blockquote></div><br></div></div>