<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_1_1504731517480_3412">Dear Dr. Tran</div><div id="yui_3_16_0_1_1504731517480_3411"><br></div><div id="yui_3_16_0_1_1504731517480_3410">Thank you very much for your prompt reply. <br></div><div id="yui_3_16_0_1_1504731517480_3408" dir="ltr">I already have followed that tutorial. I was continuing my case according to the exercise 9 in it.</div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3620"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3645"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3672">So if I got you correctly, I think I need to do optimization for each case ( without/with U or SO) and use the optimized lattice parameters as inputs for each of the calculation. Please confirm me. <br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3918"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3981">Thank you again and I appreciate your advice a lot.</div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3982"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3983">Indika<br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3887"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3886"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3876"><br></div><div dir="ltr" id="yui_3_16_0_1_1504731517480_3600"> <br></div><div id="yui_3_16_0_1_1504731517480_3407"><span></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"><font size="2" face="Arial"> On Wednesday, September 6, 2017 3:18 PM, "tran@theochem.tuwien.ac.at" <tran@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Hi,<br clear="none"><br clear="none">When you execute run(sp)_lapw, the lattice parameters don't change.<br clear="none">To optimize the lattice parameters you need first to execute "x optimize",<br clear="none">which generates a series of struct files. Then execute optimize.job which<br clear="none">will run SCF for each of one the struct files.<br clear="none"><br clear="none">Look at the 2nd exercise here:<br clear="none"><a shape="rect" href="http://susi.theochem.tuwien.ac.at/onlineworkshop/Exercises-all.pdf" target="_blank">http://susi.theochem.tuwien.ac.at/onlineworkshop/Exercises-all.pdf</a><br clear="none"><br clear="none">FT<br clear="none"><div class="yqt9481117409" id="yqtfd37237"><br clear="none">On Wed, 6 Sep 2017, Indika udaya wrote:<br clear="none"><br clear="none">> Dear WiEn2k experts<br clear="none">> <br clear="none">> I recently started WIEn2k. I have a basic question on optimization of the structure which I am confused on.<br clear="none">> <br clear="none">> I need to get the lattice parameters with and without adding Hubbard U and spin orbital coupling to my structure. For that I started with the experimental<br clear="none">> values and performed the SCF cycle. It converged with cc 0.0001 and ec 0.00001. But I noticed the initial lattice parameters I started remains the same until<br clear="none">> the last iteration of the scf cycle ( at the 53rd iteration).<br clear="none">> <br clear="none">> Then I added hubbard U (5eV) to the calculation and finished the scf with same convergence criteria. Next finished scf with U+SO.<br clear="none">> But in all the cycles lattice parameter did not change.<br clear="none">> <br clear="none">> I am not sure whether this observation is correct with WIEN2k *( or i am missing something during the calculation??)<br clear="none">> <br clear="none">> If so, how do I check the changes of lattice parameters with Hubbard-U and SO?? Do I need to do volume optimization for each of the steps (namely for scf, SCF+U<br clear="none">> and for SCF+U+SO seperately) and use the lattice parameters at minimum energy position ?<br clear="none">> <br clear="none">> Thank you for your time and I am waiting for a quick responce.<br clear="none">> <br clear="none">> Indika<br clear="none">> PhD Candidate</div><br clear="none">> <br clear="none">> <br clear="none">> <br clear="none">><br clear="none">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><div class="yqt9481117409" id="yqtfd65168"><br clear="none"></div></div><br><br></div> </div> </div> </div></div></body></html>