<div dir="ltr"><div><div><div>Dear Alessandro, <br><br></div>Thank you for the reply. You are right. I've changed the atoms ordering of electrodes several times. I'll check it again.<br><br></div>Best regards,<br></div>Raha <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 5, 2016 at 12:50 PM, Alessandro Pirrotta <span dir="ltr"><<a href="mailto:alessandro.pirrotta@chem.ku.dk" target="_blank">alessandro.pirrotta@chem.ku.dk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">



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Dear Raha,
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<div>I have encountered this issue before. I think your only problem is the ordering of the atoms of your contacts.</div>
<div>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" target="_blank">guide</a> </div>
<div><a href="http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/recipes-negf/html/transport/specifying_geometry.html" target="_blank">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 style="line-height:normal;margin:0cm 0cm 0.0001pt"><strong><span style="font-size:7.5pt;font-family:Verdana;color:gray">Alessandro Pirrotta</span></strong><span style="font-size:7.5pt;font-family:Verdana;color:gray"><br>
PhD student</span></div>
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<div style="line-height:normal;margin:0cm 0cm 0.0001pt"><strong><span style="font-size:7.5pt;font-family:Verdana;color:gray">Faculty of Science</span></strong><b><span style="font-size:7.5pt;font-family:Verdana;color:gray"><br>
</span></b><span style="font-size:7.5pt;font-family:Verdana;color:gray">Department of Chemistry &<br>
Nano-Science Center<br>
University of Copenhagen<br>
Universitetsparken 5, C321<br>
2100 Copenhagen Ø<br>
Denmark<br>
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DIR +45 21 18 11 90<br>
MOB +45 52 81 23 41<br>
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<div style="line-height:normal;margin:0cm 0cm 0.0001pt"><span style="color:gray"><a href="mailto:alessandro.pirrotta@chem.ku.dk" target="_blank"><font size="1" face="verdana, sans-serif">alessandro.pirrotta@chem.ku.dk</font></a></span></div>
<div style="line-height:normal;margin:0cm 0cm 0.0001pt"><font size="1" face="verdana, sans-serif"><a href="http://nano.ku.dk/english/research/nanochemistry/solomon_group/" target="_blank">http://nano.ku.dk/english/research/nanochemistry/solomon_group/</a><br>
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<div style="line-height:normal;margin:0cm 0cm 0.0001pt"><a href="http://www.ki.ku.dk/" target="_blank"><font size="1" face="verdana, sans-serif">www.ki.ku.dk</font></a></div>
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<div>On 05 Apr 2016, at 08:54, Raha khalili <<a href="mailto:khadije.khalili@gmail.com" target="_blank">khadije.khalili@gmail.com</a>> wrote:</div>
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<div>Hello!<br>
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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>
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Best regards,<br>
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<div>Khadijeh Khalili<br>
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Nanotechnology group, Physics department, university of Mazandaran<br>
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</div></div><span><geom.gen></span><span><tunneling.dat></span><span><dftb_in.hsd.device></span><span><detailed.out></span>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div>Khadijeh Khalili<br></div><div></div>Nanotechnology group, Physics department, university of Mazandaran<br></div><div>Babolsar, Iran<br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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