<div dir="ltr"><div><div><div><br><div class="gmail_extra">Dear Prof Peter and Gavin,</div><div class="gmail_extra"><br></div><div class="gmail_extra">I have followed all of your advice (mentioned at the end of this email) but still, I am getting negative eps-1 and very high value of eps-2.</div><div class="gmail_extra">[Wien2k_17.1 with joint.f provided by you in the list]</div><div class="gmail_extra">[case is -sp+-so for PbCrO3]<br></div><div class="gmail_extra"><br></div><div class="gmail_extra"></div><div class="gmail_extra"><br></div><span style="font-size:12.8px">If I do not add plasma frequency and keep TETRA 0,000 then eps looks better than other situations (see TEST1)</span></div><div><span style="font-size:12.8px"><br></span></div><div><br><div class="gmail_extra">my case.inkram is (I did many test with every possible combination but all eps looks wrong, some test are kept below this standard procedure):</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><span style="font-size:12.8px"></span><div class="gmail_extra">after plasma frequency <br></div><div class="gmail_extra"><br></div><div class="gmail_extra"> 0.1 Gamma: broadening of interband spectrum<br> 0.0 energy shift (scissors operator)<br> 1 add intraband contributions? yes/no: 1/0<br> 1.57 1.57 1.13 plasma frequencies (from joint, opt 6) >>> my plasma frequency was 2.4745 2.4745 1.2914 <br> 0.20 0.20 0.20 Gammas for Drude terms</div><br><br><br></div>the process that I followed<br><br></div>x lapw1 -up<br></div>x lapwso -up<br><div><div><div><div class="gmail_extra">changed TERTA to 101.0</div><div class="gmail_extra">x lapw2 -so -fermi -up</div><div class="gmail_extra">x optic -so -up</div><div class="gmail_extra">x joint -up (switch 6)</div><div class="gmail_extra">x joint -up (switch 4)</div><div class="gmail_extra">x kram -up (with case.inkram file with plasma frequency as mentioned above)</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">What I am getting is:</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">case.epsilonup<br></div><div class="gmail_extra"><br clear="all"></div><div class="gmail_extra"><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"><br></span></div><div dir="ltr"><span style="font-size:12.8px"># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># Intraband contributions added: w_p= 1.570 1.570 1.130<br># Gamma= 0.200 0.200 0.200<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 -0.297855E+02 0.905814E+03 -0.297855E+02 0.905814E+03 -0.775418E+01 0.469823E+03<br> 0.040820 -0.276873E+02 0.295094E+03 -0.276873E+02 0.295094E+03 -0.664116E+01 0.153542E+03<br> 0.068030 -0.238934E+02 0.168513E+03 -0.238934E+02 0.168513E+03 -0.462410E+01 0.880893E+02<br> 0.095240 -0.190432E+02 0.112609E+03 -0.190432E+02 0.112609E+03 -0.203751E+01 0.592887E+02<br> 0.122450 -0.138133E+02 0.814450E+02 -0.138133E+02 0.814450E+02 0.758660E+00 0.433579E+02<br> 0.149660 -0.876210E+01 0.622707E+02 -0.876210E+01 0.622707E+02 0.345702E+01 0.337053E+02<br> 0.176870 -0.424593E+01 0.499117E+02 -0.424593E+01 0.499117E+02 0.584609E+01 0.276574E+02<br> 0.204090 -0.412285E+00 0.417489E+02 -0.412285E+00 0.417489E+02 0.781626E+01 0.238525E+0<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"></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><span style="font-size:12.8px">TEST1</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"></span></div><div><span style="font-size:12.8px">If I do not add plasma frequency and keep TETRA 0.000 <br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"># <br># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># No intraband contributions added<br>#<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 0.321978E+02 0.400912E+01 0.321978E+02 0.400912E+01 0.232428E+02 0.231571E+01<br> 0.040820 0.323052E+02 0.479933E+01 0.323052E+02 0.479933E+01 0.233240E+02 0.272413E+01<br> 0.068030 0.324808E+02 0.583550E+01 0.324808E+02 0.583550E+01 0.234741E+02 0.325463E+01<br> 0.095240 0.326330E+02 0.717860E+01 0.326330E+02 0.717860E+01 0.236625E+02 0.394668E+01<br> 0.122450 0.326095E+02 0.884637E+01 0.326095E+02 0.884637E+01 0.238294E+02 0.483695E+01<br> 0.149660 0.322364E+02 0.107563E+02 0.322364E+02 0.107563E+02 0.238822E+02 0.593504E+01<br> 0.176870 0.314076E+02 0.127254E+02 0.314076E+02 0.127254E+02 0.237169E+02 0.719449E+01<br><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">TEST2 <br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">No change in plasma frequency with TETRA 0.000:</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># Intraband contributions added: w_p= 2.077 2.077 1.049<br># Gamma= 0.200 0.200 0.200<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 -0.495117E+02 0.158160E+04 -0.495117E+02 0.158160E+04 0.768334E+01 0.405516E+03<br> 0.040820 -0.455569E+02 0.512565E+03 -0.455569E+02 0.512565E+03 0.875341E+01 0.132770E+03<br> 0.068030 -0.384394E+02 0.290599E+03 -0.384394E+02 0.290599E+03 0.106857E+02 0.764176E+02<br> 0.095240 -0.294106E+02 0.192417E+03 -0.294106E+02 0.192417E+03 0.131457E+02 0.517761E+02<br> 0.122450 -0.197675E+02 0.137640E+03 -0.197675E+02 0.137640E+03 0.157707E+02 0.383458E+02<br><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">TEST3<br></span></div><div><span style="font-size:12.8px"><br></span></div><div dir="ltr"><div><span style="font-size:12.8px">without plasma frequency and TETRA 0.000<br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">x_lapw lapw1 -p -up<br>x_lapw lapwso -up -p<br>x_lapw lapw2 -p -fermi -up -so<br>x_lapw optic -so -up -p<br>x_lapw joint -up -p<br>x kram -up<br><br></span></div><div><span style="font-size:12.8px"># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># No intraband contributions added<br>#<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 0.321978E+02 0.400912E+01 0.321978E+02 0.400912E+01 0.232428E+02 0.231571E+01<br> 0.040820 0.323052E+02 0.479933E+01 0.323052E+02 0.479933E+01 0.233240E+02 0.272413E+01<br> 0.068030 0.324808E+02 0.583550E+01 0.324808E+02 0.583550E+01 0.234741E+02 0.325463E+01<br> 0.095240 0.326330E+02 0.717860E+01 0.326330E+02 0.717860E+01 0.236625E+02 0.394668E+01<br> 0.122450 0.326095E+02 0.884637E+01 0.326095E+02 0.884637E+01 0.238294E+02 0.483695E+01<br> 0.149660 0.322364E+02 0.107563E+02 0.322364E+02 0.107563E+02 0.238822E+02 0.593504E+01<br> 0.176870 0.314076E+02 0.127254E+02 0.314076E+02 0.127254E+02 0.237169E+02 0.719449E+01<br> 0.204090 0.301308E+02 0.145466E+02 0.301308E+02 0.145466E+02 0.232633E+02 0.850953E+01<br> 0.231300 0.285092E+02 0.160443E+02 0.285092E+02 0.160443E+02 0.225213E+02 0.974673E+01<br> 0.258510 0.267187E+02 0.171125E+02 0.267187E+02 0.171125E+02 0.215646E+02 0.107983E+02</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">TEST4</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">. </span><span style="font-size:12.8px"><span style="font-size:12.8px">without plasma frequency and TETRA 101.0</span></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">[priolkar_gu@k2 PbFeO3_fm]$ more PbFeO3_fm.epsilonup <br># <br># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># No intraband contributions added<br>#<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 0.315668E+02 0.392004E+01 0.315668E+02 0.392004E+01 0.228376E+02 0.227705E+01<br> 0.040820 0.316688E+02 0.469308E+01 0.316688E+02 0.469308E+01 0.229141E+02 0.268151E+01<br> 0.068030 0.318342E+02 0.570477E+01 0.318342E+02 0.570477E+01 0.230543E+02 0.320595E+01<br> 0.095240 0.319743E+02 0.701177E+01 0.319743E+02 0.701177E+01 0.232272E+02 0.388695E+01<br> 0.122450 0.319444E+02 0.862923E+01 0.319444E+02 0.862923E+01 0.233750E+02 0.475745E+01<br> 0.149660 0.315798E+02 0.104791E+02 0.315798E+02 0.104791E+02 0.234094E+02 0.582463E+01<br> 0.176870 0.307775E+02 0.123886E+02 0.307775E+02 0.123886E+02 0.232321E+02 0.704260E+01<br> 0.204090 0.295409E+02 0.141582E+02 0.295409E+02 0.141582E+02 0.227768E+02 0.830878E+01<br><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div>TEST 5<br></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"> With plasma frequency and TETRA 101<br></span></div><div dir="ltr"><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"># <br># Lorentzian broadening with gamma= 0.100000 [eV]<br># Im(epsilon) shifted by 0.0000 [eV]<br># Intraband contributions added: w_p= 1.380 1.380 1.070<br># Gamma= 0.200 0.200 0.200<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 -0.158237E+02 0.700328E+03 -0.158237E+02 0.700328E+03 -0.565296E+01 0.420948E+03<br> 0.040820 -0.140372E+02 0.228632E+03 -0.140372E+02 0.228632E+03 -0.456375E+01 0.137311E+03<br> 0.068030 -0.108385E+02 0.131157E+03 -0.108385E+02 0.131157E+03 -0.259993E+01 0.786264E+02<br> 0.095240 -0.683505E+01 0.885098E+02 -0.683505E+01 0.885098E+02 -0.104424E+00 0.528825E+02<br> 0.122450 -0.268481E+01 0.651898E+02 -0.268481E+01 0.651898E+02 0.255632E+01 0.387609E+02<br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Please let me know what additional info I can provide.<br></span></div><div><span style="font-size:12.8px"><br></span></div><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"></span></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Sun, Oct 22, 2017 at 5:35 PM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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-m_-5428616126568555982gmail_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" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>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"># <wbr> <wbr> <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><span class="gmail-HOEnZb"><font color="#888888"><div><br></div><div>Bhamu<br></div></font></span></div></div></div></div></div></div></div>
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