<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1484236614559_122604"><span id="yui_3_16_0_ym19_1_1484236614559_122645">Dear Pro. Gerhard<br></span></div><div id="yui_3_16_0_ym19_1_1484236614559_122671"><span id="yui_3_16_0_ym19_1_1484236614559_122645"><br></span></div><div id="yui_3_16_0_ym19_1_1484236614559_122672" dir="ltr"><span id="yui_3_16_0_ym19_1_1484236614559_122645">Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_124459"><span id="yui_3_16_0_ym19_1_1484236614559_122645">1. run[sp]_lapw : for normal scf with sp then saved with " save_lapw <br id="yui_3_16_0_ym19_1_1484236614559_124477">2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_131032"><span id="yui_3_16_0_ym19_1_1484236614559_131092">3. LDA+U with "</span><span id="yui_3_16_0_ym19_1_1484236614559_131093">runsp lapw -orb -so"</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_131094"><span id="yui_3_16_0_ym19_1_1484236614559_131093"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_131095"><span id="yui_3_16_0_ym19_1_1484236614559_131093"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_132698"><span id="yui_3_16_0_ym19_1_1484236614559_134472">Next thing I want is to do volume optimization. But I am not sure whether I needs to use orb/so since I already added them? Or can I go directly to volume optimization with </span><span id="yui_3_16_0_ym19_1_1484236614559_134473">"</span><span id="yui_3_16_0_ym19_1_1484236614559_134474">runsp lapw -orb -so" skipping the three steps I mentioned above.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_136059"><span id="yui_3_16_0_ym19_1_1484236614559_134474"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_136129"><span id="yui_3_16_0_ym19_1_1484236614559_134474">I am sorry for my basic questions. Your answer helps me to do this correct.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_141179"><span id="yui_3_16_0_ym19_1_1484236614559_134474"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_141178"><span id="yui_3_16_0_ym19_1_1484236614559_134474">Thank you in advance<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_141181"><span id="yui_3_16_0_ym19_1_1484236614559_134474"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_141182"><span id="yui_3_16_0_ym19_1_1484236614559_134474">Chami<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_122818"><span id="yui_3_16_0_ym19_1_1484236614559_122645"></span></div> <div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: times new roman, new york, times, serif; 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 Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" <fecher@uni-mainz.de> wrote:<br></font></div> <br><br> <div class="y_msg_container">Did you read the manual ?<br clear="none">Which switches do you need for LDA + U etc. calculations ?<br clear="none">Why don't you use them ?<br clear="none"><br clear="none">Ciao<br clear="none">Gerhard<br clear="none"><br clear="none">DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br clear="none">"I think the problem, to be quite honest with you,<br clear="none">is that you have never actually known what the question is."<br clear="none"><br clear="none">====================================<br clear="none">Dr. Gerhard H. Fecher<br clear="none">Institut of Inorganic and Analytical Chemistry<br clear="none">Johannes Gutenberg - University<br clear="none">55099 Mainz<br clear="none">and<br clear="none">Max Planck Institute for Chemical Physics of Solids<br clear="none">01187 Dresden<br clear="none">________________________________________<div class="yqt2185203549" id="yqtfd09962"><br clear="none">Von: Wien [<a shape="rect" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von shaymlal dayananda [<a shape="rect" ymailto="mailto:kcsdayananda@yahoo.com" href="mailto:kcsdayananda@yahoo.com">kcsdayananda@yahoo.com</a>]<br clear="none">Gesendet: Donnerstag, 12. Januar 2017 19:58<br clear="none">An: <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">Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP<br clear="none"><br clear="none">Dear Developers and WIEN2k users<br clear="none"><br clear="none">I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation.<br clear="none"><br clear="none">I tried to include hubbard-U correction in the volume optimization of U2Mo, an inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice constant. I followed the following steps as in NiO example.<br clear="none"><br clear="none">1. Normal SCF with spin polarization(SP) with GGA<br clear="none">2. then Scf+SP+U<br clear="none">3. then SCF+SP+U+SO<br clear="none">4. Next I did volume optimization and got the V0<br clear="none"><br clear="none">for all the U up to 6 eV.<br clear="none"><br clear="none">But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all SP+U+SO in the volume optimization)<br clear="none"><br clear="none">I appreciate if someone could advice me on this.<br clear="none"><br clear="none">Thank you<br clear="none">Chami<br clear="none">PhD candidate<br clear="none">Kyushu University</div><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="yqt2185203549" id="yqtfd50480"><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>