<div dir="ltr"><div><div>Hii,<br><br></div>I saw it but is is not helpful. Out procedure differs in many ways.</div><div><br></div><div>Here the person is doing -sp+-so for Pt and he is not adding RLOs, using TETRA 0.000, and taking plasma frequency as such from outputjoint file <br></div><div><br></div><div>while I am using RLO for Pb, TETRA 101 and sqrt(2)(w_pl).</div><div><br></div><div>I do not know if I do not apply RLO on Pb then how it will help me, rest of his procedure I have followed but could not get results.</div><div><br></div><div><br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Regards</div><div class="gmail_extra">Bhamu</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Oct 27, 2017 at 11:03 AM, lokanath patra <span dir="ltr"><<a href="mailto:lokanath.patra007@gmail.com" target="_blank">lokanath.patra007@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear Dr. Bhamu<div><br></div><div>In this tutorial video for optical properties with so coupling, they are using x kgen with so symmetry. So I think we should use -so tag.</div><div><a href="https://www.youtube.com/watch?v=lDW7cy1oZR4&t=147s" target="_blank">https://www.youtube.com/watch?<wbr>v=lDW7cy1oZR4&t=147s</a><br></div><div><br></div><div>Check page no 135 of the UG to know about changing tetra.</div><div><br></div><div>Regards</div><div>Lokanath</div></div><div id="m_5823975444954967641DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</tbody></table><a href="#m_5823975444954967641_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Oct 19, 2017 at 6:53 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:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Lokanath,</div><div><br></div><div>Happy Diwali!</div><div><br></div>Hope you are enjoying your research at CU, TU.<br><div class="gmail_extra"><div><div class="m_5823975444954967641m_-5601600009369741675gmail-m_1725675120186921667gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">I am having same structure what you have in recent past.</span></div><div><span style="font-size:12.8px"></span></div><div><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16508.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16508.html</a><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><span style="font-size:12.8px">I have three queries and looking forward your favor.</span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px"><u>My first query:</u><br></span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">I am not getting the reply submitted by </span><span style="font-size:12.8px"><span class="m_5823975444954967641m_-5601600009369741675gmail-m_1725675120186921667gmail-sender m_5823975444954967641m_-5601600009369741675gmail-m_1725675120186921667gmail-pipe"><a href="https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Jaroslav+Hamrle%22" rel="nofollow" target="_blank"><span><span>Jaroslav Hamrle</span></span></a></span> :</span></div><div><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16510.html</a><br></span></div><div><br><pre style="margin:0em">2b) when you want mesh for optical calculations to be finer, do:
x kgen -so (to generate finer mesh)
in third line in case.in2, <b>change value of TETRA to be 101</b> >> what does he mean by changing the value of TETRA?</pre><span style="font-size:12.8px"></span></div><div dir="ltr"><span style="font-size:12.8px"><br></span></div><div><u><span style="font-size:12.8px">Second:</span></u></div><div><span style="font-size:12.8px"><br></span></div><div><div><span style="font-size:12.8px">I have PbCrO3 system with spin polarised and spin-orbit coupling.</span></div><div><span style="font-size:12.8px">I am running the case with 8 8 6 (total 35) k-points.</span></div><div><br></div><div><br><span style="font-size:12.8px"></span><span style="font-size:12.8px"></span></div></div><div><u><span style="font-size:12.8px">Third:</span></u></div><div><span style="font-size:12.8px"><br></span></div><span style="font-size:12.8px"></span><span style="font-size:12.8px">my next question is: what is mean by -s in your run script </span><br><pre>runsp_lapw -p -so -cc 0.000001 -ec 0.0000001 -<span style="color:rgb(255,0,255)">s</span> lapw1</pre><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Do I need to increase k-mesh using "x kgen -so" or "x kgen" is sufficient?</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">Regards</span></div><div dir="ltr"><span style="font-size:12.8px">Bhamu</span></div></div></div></div></div></div></div></div></div></div></div></blockquote></div></div></blockquote></div><br></div></div>