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<div class="moz-cite-prefix">In my experience they are ordered by
how the projections were defined. 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, C2(2) pz. So indeed #4,8,9, and 10 are the pz orbitals. But it
only works for the initial wavefunctions. During the minimization
they can move freely. So if the initial guess was very far from
the maximally localized states, one orbital that was originally
centered on one atom can in theory move to an other. In the case
of graphene the pz orbitals on the atoms are good trial orbitals,
so in the end you will still have the 4th Wannier function on
C1(1), the 8th on C1(2), etc. But the sp2 orbitals will turn into
three orbitals at the bond centers, and you can't tell in advance
how will they be ordered. By the way, I found that it converges
even faster if you specify three s-orbitals at the bond centers
instead of the sp2 on every other C atom. Then they also remain at
the same position during the minimization, and the final ordering
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>
</div>
<blockquote
cite="mid:CAJkCsL=F6_8h9J5GyhXPLPFqbp1rCF_ZfRdsNWtno+bzDEC=MA@mail.gmail.com"
type="cite">
<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 moz-do-not-send="true"
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>
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<br>
<div class="gmail_quote">On Thu, Nov 6, 2014 at 4:30 PM, <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org"
target="_blank">wannier-request@quantum-espresso.org</a>></span>
wrote:<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 moz-do-not-send="true"
href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>><br>
To: <<a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="mailto:a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>><br>
To: "<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>"
<<a moz-do-not-send="true"
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 moz-do-not-send="true"
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 moz-do-not-send="true"
href="http://www.mostofigroup.org" target="_blank">www.mostofigroup.org</a><<a
moz-do-not-send="true"
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
moz-do-not-send="true" href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a><mailto:<a
moz-do-not-send="true" 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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