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Dear Raha,
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<div class="">I have encountered this issue before. I think your only problem is the ordering of the atoms of your contacts.</div>
<div class="">Please, have a look at section 2.1.1.2 of this <a href="http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html" class="">guide</a> </div>
<div class=""><a href="http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html" class="">http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html</a></div>
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Cheers,</div>
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Alessandro</div>
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<div class="" style="line-height: normal; margin: 0cm 0cm 0.0001pt;"><strong class=""><span class="" style="font-size: 7.5pt; font-family: Verdana; color: gray;">Alessandro Pirrotta</span></strong><span class="" style="font-size: 7.5pt; font-family: Verdana; color: gray;"><br class="">
PhD student</span></div>
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<div class="" style="line-height: normal; margin: 0cm 0cm 0.0001pt;"><strong class=""><span class="" style="font-size: 7.5pt; font-family: Verdana; color: gray;">Faculty of Science</span></strong><b class=""><span class="" style="font-size: 7.5pt; font-family: Verdana; color: gray;"><br class="">
</span></b><span class="" style="font-size: 7.5pt; font-family: Verdana; color: gray;">Department of Chemistry &<br class="">
Nano-Science Center<br class="">
University of Copenhagen<br class="">
Universitetsparken 5, C321<br class="">
2100 Copenhagen Ø<br class="">
Denmark<br class="">
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DIR +45 21 18 11 90<br class="">
MOB +45 52 81 23 41<br class="">
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<div class="" style="line-height: normal; margin: 0cm 0cm 0.0001pt;"><span class="" style="color: gray;"><a href="mailto:alessandro.pirrotta@chem.ku.dk" target="_blank" class=""><font face="verdana, sans-serif" size="1" class="">alessandro.pirrotta@chem.ku.dk</font></a></span></div>
<div class="" style="line-height: normal; margin: 0cm 0cm 0.0001pt;"><font face="verdana, sans-serif" size="1" class=""><a href="http://nano.ku.dk/english/research/nanochemistry/solomon_group/" target="_blank" class="">http://nano.ku.dk/english/research/nanochemistry/solomon_group/</a><br class="">
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<div class="" style="line-height: normal; margin: 0cm 0cm 0.0001pt;"><a href="http://www.ki.ku.dk/" target="_blank" class=""><font face="verdana, sans-serif" size="1" class="">www.ki.ku.dk</font></a></div>
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<div class="">On 05 Apr 2016, at 08:54, Raha khalili <<a href="mailto:khadije.khalili@gmail.com" class="">khadije.khalili@gmail.com</a>> wrote:</div>
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<div class="">Hello!<br class="">
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I am trying to find transmission of a single molecule sandwiched between two CNT electrodes. My calculations got converged but the final transmission order is very low, almost zero.
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Here are attached the input and ouput files. Any help will be really appreciated.<br class="">
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Best regards,<br class="">
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Raha<br clear="all" class="">
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<div class="">Khadijeh Khalili<br class="">
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Nanotechnology group, Physics department, university of Mazandaran<br class="">
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<div class="">Babolsar, Iran<br class="">
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<span id="cid:D9AC2F16-6F3F-4BA9-A547-CA41CF032A0C@theory.ki.ku.dk"><geom.gen></span><span id="cid:EC7C4777-031E-4571-8B03-26F7F5DE1EE7@theory.ki.ku.dk"><tunneling.dat></span><span id="cid:A0CBCE4F-93CB-4A68-AF72-57D93D4A309A@theory.ki.ku.dk"><dftb_in.hsd.device></span><span id="cid:68F4E7E1-8EEA-4031-8311-B1112710F07A@theory.ki.ku.dk"><detailed.out></span>_______________________________________________<br class="">
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