<div dir="ltr"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica"><span style="font-family:arial,sans-serif;color:rgb(34,34,34)">Hello,</span><br></div></div></div></div></div></div></div><div class="gmail_quote"><div dir="ltr"><div><br></div><div>I'm new to using wannier90 and I am trying to extract tight binding parameters for use in my code. Unfortunately, I cannot seem to reproduce the correct tight binding result that I get from my DFT code (not QE). If someone can verify, point me to a proper example, or correct me it would be greatly appreciated.</div><div><br></div><div>I've reduced my Hamiltonian to nearest neighbour interactions only, therefore, since I am using a zinc blende structure these are the corresponding matrix elements I am interested in:</div><div><br></div><div><div><font size="1"> 0 0 0 1 1 -4.324417 -0.000000</font></div><div><font size="1"> 0 0 0 2 1 0.000002 -0.000000</font></div><div><font size="1"> 0 0 0 3 1 -0.000000 0.000000</font></div><div><font size="1"> 0 0 0 4 1 -0.000001 0.000000</font></div><div><font size="1"> 0 0 0 5 1 -1.472555 0.000000</font></div><div><font size="1"> 0 0 0 6 1 -1.157538 0.000000</font></div><div><font size="1"> 0 0 0 7 1 1.157536 -0.000000</font></div><div><font size="1"> 0 0 0 8 1 1.157537 -0.000000</font></div><div><font size="1"> 0 0 0 1 2 0.000002 0.000000</font></div><div><font size="1"> 0 0 0 2 2 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 3 2 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 4 2 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 5 2 1.067338 0.000000</font></div><div><font size="1"> 0 0 0 6 2 0.180666 0.000000</font></div><div><font size="1"> 0 0 0 7 2 -1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 8 2 -1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 1 3 -0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 2 3 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 3 3 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 4 3 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 5 3 -1.067337 -0.000000</font></div><div><font size="1"> 0 0 0 6 3 -1.181809 -0.000000</font></div><div><font size="1"> 0 0 0 7 3 0.180665 0.000000</font></div><div><font size="1"> 0 0 0 8 3 1.181808 0.000000</font></div><div><font size="1"> 0 0 0 1 4 -0.000001 -0.000000</font></div><div><font size="1"> 0 0 0 2 4 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 3 4 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 4 4 2.843276 -0.000000</font></div><div><font size="1"> 0 0 0 5 4 -1.067337 -0.000000</font></div><div><font size="1"> 0 0 0 6 4 -1.181809 -0.000000</font></div><div><font size="1"> 0 0 0 7 4 1.181808 0.000000</font></div><div><font size="1"> 0 0 0 8 4 0.180665 0.000000</font></div><div><font size="1"> 0 0 0 1 5 -1.472555 -0.000000</font></div><div><font size="1"> 0 0 0 2 5 1.067338 -0.000000</font></div><div><font size="1"> 0 0 0 3 5 -1.067337 0.000000</font></div><div><font size="1"> 0 0 0 4 5 -1.067337 0.000000</font></div><div><font size="1"> 0 0 0 5 5 -8.772213 0.000000</font></div><div><font size="1"> 0 0 0 6 5 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 7 5 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 8 5 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 1 6 -1.157538 -0.000000</font></div><div><font size="1"> 0 0 0 2 6 0.180666 -0.000000</font></div><div><font size="1"> 0 0 0 3 6 -1.181809 0.000000</font></div><div><font size="1"> 0 0 0 4 6 -1.181809 0.000000</font></div><div><font size="1"> 0 0 0 5 6 -0.000003 -0.000000</font></div><div><font size="1"> 0 0 0 6 6 0.872588 0.000000</font></div><div><font size="1"> 0 0 0 7 6 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 8 6 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 1 7 1.157536 0.000000</font></div><div><font size="1"> 0 0 0 2 7 -1.181808 0.000000</font></div><div><font size="1"> 0 0 0 3 7 0.180665 -0.000000</font></div><div><font size="1"> 0 0 0 4 7 1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 5 7 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 6 7 0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 7 7 0.872588 0.000000</font></div><div><font size="1"> 0 0 0 8 7 -0.000000 0.000000</font></div><div><font size="1"> 0 0 0 1 8 1.157537 0.000000</font></div><div><font size="1"> 0 0 0 2 8 -1.181808 0.000000</font></div><div><font size="1"> 0 0 0 3 8 1.181808 -0.000000</font></div><div><font size="1"> 0 0 0 4 8 0.180665 -0.000000</font></div><div><font size="1"> 0 0 0 5 8 -0.000003 0.000000</font></div><div><font size="1"> 0 0 0 6 8 0.000000 0.000000</font></div><div><font size="1"> 0 0 0 7 8 -0.000000 -0.000000</font></div><div><font size="1"> 0 0 0 8 8 0.872588 0.000000</font></div></div><div><br></div><div>From my interpretation, the corresponding LCAO parameters would be:</div><div><div>E_sa<span style="white-space:pre-wrap"> </span>E_sc<span style="white-space:pre-wrap"> </span>E_pa<span style="white-space:pre-wrap"> </span>E_pc<span style="white-space:pre-wrap"> </span>ssSigma<span style="white-space:pre-wrap"> </span>sapcSigma<span style="white-space:pre-wrap"> </span>scpaSigma<span style="white-space:pre-wrap"> </span>ppSigma<span style="white-space:pre-wrap"> </span>ppPi</div><div>-8.77210<span style="white-space:pre-wrap"> </span>-4.32453<span style="white-space:pre-wrap"> </span>0.87263<span style="white-space:pre-wrap"> </span>2.84323<span style="white-space:pre-wrap"> </span>-1.47257<span style="white-space:pre-wrap"> </span>1.06736<span style="white-space:pre-wrap"> </span>1.15752<span style="white-space:pre-wrap"> </span>0.18067<span style="white-space:pre-wrap"> </span>1.1818</div></div><div><br></div><div>Where c corresponds to the cation (in this case it should be the 1-4 functions) and a is the anion (5-8 functions). </div><div><br></div><div>With regards to my parameters above, does Wannier90 already build in symmetry operations? For example at (2,8) vs (3,8) these should be the same value (+ or - not both) unless I'm misinterpreting what this file truly presents, so which should it be?</div><div><br></div><div><div><div data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px"><div style="word-wrap:break-word"><div><div><font size="2">Any help would be greatly appreciated!</font></div><span class="HOEnZb"><font color="#888888"><div><font size="2"><br></font></div><div><font size="2">Christopher Pashartis<br></font></div></font></span></div><span class="HOEnZb"><font color="#888888"><div>Masters Candidate</div><div>McMaster University</div><div style="font-size:medium"><br></div></font></span></div></span><br></span><br></div></div></div></div></div></div>
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