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<div>Thank you <g class="gr_ gr_9 gr-alert gr_gramm gr_inline_cards gr_disable_anim_appear Punctuation only-ins replaceWithoutSep" id="9" data-gr-id="9">Sir</g>, I will try it!!</div><div><br></div><div>regards</div><div><br></div><div>Chin S.<br></div><div><br></div>
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On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard <fecher@uni-mainz.de> wrote:
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<div><div dir="ltr">If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you have to optimize as orthorhombic (etc.)<br clear="none"><br clear="none">.... or for whatever structure you mean with pseudocubic <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="yqt7199316478" id="yqtfd47703"><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 chin Sabsu [<a shape="rect" ymailto="mailto:chinsabsu@yahoo.in" href="mailto:chinsabsu@yahoo.in">chinsabsu@yahoo.in</a>]<br clear="none">Gesendet: Donnerstag, 29. März 2018 08:43<br clear="none">An: A. Mailing List for WIEN2k Users<br clear="none">Betreff: [Wien] optimization of pseudocubic structure<br clear="none"><br clear="none">Dear All,<br clear="none"><br clear="none">Could you please tell me how to optimize pseudocubic structure in wien2k?<br clear="none">I looked over mailing list and the UG but I could not find any information.<br clear="none"><br clear="none">regards<br clear="none"><br clear="none">Chin S.</div><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></div>
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