<div dir="ltr"><div>Dear Prof Peter and Gavin,<br><br></div>Following your advice and suggestions mentioned in the various threads on the list, I have calculated the epsilon. I am getting negative eps-2. I used TETRA 101.0 in case.in2/c as adviced by you in my previous query and on the below thread:<br clear="all"><div><div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html</a><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><br><u><span style="font-size:12.8px"><tt>It will not matter too much, but in principle for metals and half-metals </tt><tt>101 is more "save", because with the Blöchl-correction "negative </tt><tt>occupation numbers" could occur, leading to a "negative eps-2".</tt></span></u></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">What I am getting is :<br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div dir="ltr"><span style="font-size:12.8px"># <br># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br><b># Intraband contributions added: w_p= 1.510 1.510 1.150<br># Gamma= 0.200 0.200 0.200</b><br># Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy Re_eps_zz Im_eps_zz<br>#<br> 0.013610 -0.201480E+02 0.838490E+03 -0.201480E+02 0.838490E+03 -0.199087E+02 0.484367E+03<br> 0.040820 -0.180346E+02 0.273691E+03 -0.180346E+02 0.273691E+03 -0.187122E+02 0.156363E+03<br> 0.068030 -0.142530E+02 0.156877E+03 -0.142530E+02 0.156877E+03 -0.165536E+02 0.880908E+02<br> 0.095240 -0.949469E+01 0.105584E+03 -0.949469E+01 0.105584E+03 -0.137958E+02 0.577159E+02<br> 0.122450 -0.443380E+01 0.772580E+02 -0.443380E+01 0.772580E+02 -0.107979E+02 0.405795E+02<br> 0.149660 0.445026E+00 0.600647E+02 0.445026E+00 0.600647E+02 -0.783146E+01 0.298442E+02<br> 0.176870 0.486222E+01 0.492551E+02 0.486222E+01 0.492551E+02 -0.506177E+01 0.227657E+02<br> 0.204090 0.866457E+01 0.424997E+02 0.866457E+01 0.424997E+02 -0.256891E+01 0.179847E+02<br><br></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div>Could you please tell me why I am getting negative eps-2?</div><div dir="ltr"><br></div><div>My system is half metal (with -sp calculation) and I am doing -sp+-so calculations. <br></div><div><br></div><div>I used new joint.f as provided by Prof. Peter on Wien2k_17,1.<br></div><div><br></div><div><br></div><div><br></div><div>Regards</div><div><br></div><div>Bhamu<br></div></div></div></div></div></div></div></div>
</div></div></div>