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Dear Pang Rui,
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<div>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.</div>
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<div>Hope this helps,</div>
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<div>Arash<br>
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<div>—</div>
<div>Dr Arash Mostofi — <a href="http://www.mostofigroup.org">www.mostofigroup.org</a></div>
<div>Imperial College London</div>
<div>Director, Thomas Young Centre @Imperial</div>
<div>Assistant Director, CDT in Theory & Simulation of Materials</div>
<div>Warden, Wilkinson & Weeks Hall</div>
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<div>On 6 Nov 2014, at 01:42, Pang Rui <<a href="mailto:pang.r@sustc.edu.cn">pang.r@sustc.edu.cn</a>> wrote:</div>
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<blockquote type="cite">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<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>10<span class="Apple-tab-span" style="white-space:pre">
</span>4<span class="Apple-tab-span" style="white-space:pre"> </span>-2.985233<span class="Apple-tab-span" style="white-space:pre">
</span>0<br>
0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>9<span class="Apple-tab-span" style="white-space:pre">
</span>8<span class="Apple-tab-span" style="white-space:pre"> </span>-2.985233<span class="Apple-tab-span" style="white-space:pre">
</span>0<br>
0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>8<span class="Apple-tab-span" style="white-space:pre">
</span>9<span class="Apple-tab-span" style="white-space:pre"> </span>-2.985233<span class="Apple-tab-span" style="white-space:pre">
</span>0<br>
0<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre">
</span>0<span class="Apple-tab-span" style="white-space:pre"> </span>4<span class="Apple-tab-span" style="white-space:pre">
</span>10<span class="Apple-tab-span" style="white-space:pre"> </span>-2.985233<span class="Apple-tab-span" style="white-space:pre">
</span>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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