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Dear Seyed,
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<div class="">The transport code currently only works for quasi-one-dimensional systems, i.e., systems that are isolated in both directions perpendicular to the transport direction. Examples include nanowires, nanotubes, nanoribbons etc. If I’ve understood
your emails correctly, you are considering a planar system with periodicity in the x and y directions.</div>
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<div class="">Best wishes,</div>
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<div class="">Arash</div>
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<div class="">—</div>
<div class="">Dr Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a></div>
<div class="">Reader in Theory and Simulation of Materials</div>
<div class="">Imperial College London</div>
<div class="">Director, Thomas Young Centre @Imperial</div>
<div class="">Warden, Wilkinson & Weeks Hall</div>
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<blockquote type="cite" class="">
<div class="">On 7 Jul 2015, at 06:59, Seyed Mojtaba Rezaei Sani <<a href="mailto:s.m.rezaeisani@gmail.com" class="">s.m.rezaeisani@gmail.com</a>> wrote:</div>
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<div class="">Dear Nicola,<br class="">
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<div class="">Any help on this?<br class="">
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<div class="gmail_quote">On Fri, Jul 3, 2015 at 3:18 PM, Seyed Mojtaba Rezaei Sani<span class="Apple-converted-space"> </span><span dir="ltr" class=""><<a href="mailto:s.m.rezaeisani@gmail.com" target="_blank" class="">s.m.rezaeisani@gmail.com</a>></span><span class="Apple-converted-space"> </span>wrote:<br class="">
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<div class="">Dear Nicola,<br class="">
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Thank you very much. I changed projection to s orbital as you suggested. Very good band structure is obtained.<span class="Apple-converted-space"> </span><br class="">
The imaginary part of Hamiltonian had a great decrease from 0.189159 to 0.000098 although<br class="">
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there is no significant change in spread (~ 60 Bohr^2). The problem is that we are still stick to the previous error:<span class="Apple-converted-space"> </span><br class="">
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*---------------------------------------------------------------------------*<br class="">
| TRANSPORT |<br class="">
*---------------------------------------------------------------------------*<br class="">
<br class="">
<br class="">
Calculation of Quantum Conductance and DoS: bulk mode<br class="">
<br class="">
Maximum imaginary part of the real-space Hamiltonian: 0.189159<br class="">
<br class="">
------------------------------------------------------------------------------<br class="">
Maximum real part of the real-space Hamiltonian at each lattice point<br class="">
--------------------------------------------------------------<br class="">
Lattice point R Max |H_ij(R)|<br class="">
-1 0.000000<br class="">
0 7.773991<br class="">
1 0.000000<br class="">
--------------------------------------------------------------<br class="">
<br class="">
Number of unit cells inside the principal layer: 0<br class="">
Number of Wannier Functions inside the principal layer: 0<br class="">
<br class="">
Calculating quantum conductance and density of states...<br class="">
ERROR: IN ZGESV IN tran_transfer, INFO= -4<br class="">
Exiting.......<br class="">
tran_transfer: problem in ZGESV 1<br class="">
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Would you please help me with this?<br class="">
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<div class="gmail_quote">On Wed, Jul 1, 2015 at 3:07 PM, Nicola Marzari<span class="Apple-converted-space"> </span><span dir="ltr" class=""><<a href="mailto:nicola.marzari@epfl.ch" target="_blank" class="">nicola.marzari@epfl.ch</a>></span><span class="Apple-converted-space"> </span>wrote:<br class="">
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On 29/06/2015 15:38, Seyed Mojtaba Rezaei Sani wrote:<br class="">
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Dear Nicola,<br class="">
<br class="">
Thanks. Phosphorene has four P atoms in its unit cell so considering 10<br class="">
valence bands and therefore 10 WFs, we can't fit a projection of s<br class="">
orbital on every atom and bond to this number.<br class="">
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<br class="">
</span>Dear Seyed,<br class="">
<br class="">
<br class="">
why not?<br class="">
<br class="">
3 bonds for every atom = 12 bonds for every unit cell, shared by two<br class="">
atoms = 6 WFs with s projections mid-bond<br class="">
<br class="">
4 atoms = 4 WFs with s projections on each atom<br class="">
<br class="">
Total, 10 projections.<span class=""><font color="#888888" class=""><br class="">
<br class="">
nicola</font></span>
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----------------------------------------------------------------------<br class="">
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br class="">
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br class="">
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<span class="">--<span class="Apple-converted-space"> </span><br class="">
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<div dir="ltr" class=""><span class=""><font color="#888888" class=""><span style="font-family: arial, helvetica, sans-serif;" class="">Seyed Mojtaba Rezaei Sani<br class="">
<br class="">
Institute for Research in Fundamental Sciences (IPM)<br class="">
School of Nano-Science<br class="">
<font class=""><span class="">Shahid Farbin Alley<br class="">
Shahid Lavasani st</span></font><br class="">
<font class=""><span class=""><font class=""><span class="">P.O. Box 19395-5531<br class="">
</span></font>Tehran, Iran<br class="">
</span></font>Tel: +98 21 2310 (3069)<br class="">
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--<span class="Apple-converted-space"> </span><br class="">
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<div dir="ltr" class=""><span class=""><font color="#888888" class=""><span style="font-family: arial, helvetica, sans-serif;" class="">Seyed Mojtaba Rezaei Sani<br class="">
<br class="">
Institute for Research in Fundamental Sciences (IPM)<br class="">
School of Nano-Science<br class="">
<font class=""><span class="">Shahid Farbin Alley<br class="">
Shahid Lavasani st</span></font><br class="">
<font class=""><span class=""><font class=""><span class="">P.O. Box 19395-5531<br class="">
</span></font>Tehran, Iran<br class="">
</span></font>Tel: +98 21 2310 (3069)<br class="">
</span></font></span></div>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
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