<div dir="ltr"><div><div><div>Dear Nicola,<br><br></div>Thank you very much. I changed projection to s orbital as you suggested. Very good band structure is obtained. <br>The imaginary part of Hamiltonian had a great decrease from 0.189159 to 0.000098 although<br></div>there is no significant change in spread (~ 60 Bohr^2). The problem is that we are still stick to the previous error: <br><br> *---------------------------------------------------------------------------*<br> | TRANSPORT |<br> *---------------------------------------------------------------------------*<br><br><br> Calculation of Quantum Conductance and DoS: bulk mode<br><br> Maximum imaginary part of the real-space Hamiltonian: 0.189159<br><br> ------------------------------------------------------------------------------<br> Maximum real part of the real-space Hamiltonian at each lattice point<br> --------------------------------------------------------------<br> Lattice point R Max |H_ij(R)|<br> -1 0.000000<br> 0 7.773991<br> 1 0.000000<br> --------------------------------------------------------------<br><br> Number of unit cells inside the principal layer: 0<br> Number of Wannier Functions inside the principal layer: 0<br><br> Calculating quantum conductance and density of states...<br> ERROR: IN ZGESV IN tran_transfer, INFO= -4<br> Exiting.......<br> tran_transfer: problem in ZGESV 1<br><br></div>Would you please help me with this?<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jul 1, 2015 at 3:07 PM, Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><br>
<br>
On 29/06/2015 15:38, Seyed Mojtaba Rezaei Sani wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Nicola,<br>
<br>
Thanks. Phosphorene has four P atoms in its unit cell so considering 10<br>
valence bands and therefore 10 WFs, we can't fit a projection of s<br>
orbital on every atom and bond to this number.<br>
</blockquote>
<br>
<br></span>
Dear Seyed,<br>
<br>
<br>
why not?<br>
<br>
3 bonds for every atom = 12 bonds for every unit cell, shared by two<br>
atoms = 6 WFs with s projections mid-bond<br>
<br>
4 atoms = 4 WFs with s projections on each atom<br>
<br>
Total, 10 projections.<span class="HOEnZb"><font color="#888888"><br>
<br>
nicola</font></span><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
<br>
<br>
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><span><font color="#888888"><span style="font-family:arial,helvetica,sans-serif">Seyed Mojtaba Rezaei Sani<br><br>Institute for Research in Fundamental Sciences (IPM)<br>
School of Nano-Science<br><font><span>Shahid Farbin Alley<br>
Shahid Lavasani st</span></font><br><font><span><font><span>P.O. Box 19395-5531<br></span></font>Tehran, Iran<br></span></font>Tel: +98 21 2310 (3069)<br></span></font></span></div></div>
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