<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:13px"><div id="yui_3_16_0_1_1430571178513_28318" dir="ltr">Dear Dr. Víctor Luaña,</div><div id="yui_3_16_0_1_1430571178513_27904" dir="ltr"><br></div><div id="yui_3_16_0_1_1430571178513_27905" dir="ltr">Thanks so much for the explanation.<br></div><div id="yui_3_16_0_1_1430571178513_27894"><span></span></div><div id="yui_3_16_0_1_1430571178513_27901">Kind regards <br></div><div id="yui_3_16_0_1_1430571178513_27902" class="signature">Lawal Mohammed</div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: times new roman, new york, times, serif; font-size: 13px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Saturday, May 2, 2015 5:10 PM, Víctor Luaña Cabal <victor@fluor.quimica.uniovi.es> wrote:<br> </font> </div> <br><br> <div class="y_msg_container">On Sat, May 02, 2015 at 08:25:25AM +0000, Lawal Mohammed wrote:<br clear="none">> Dear Developers and Users<br clear="none">> Please what is wrong in having P1 symmetry? I got P1 when I<br clear="none">> initialized supercell calculations. In the mail archive P1 is regarded<br clear="none">> as less efficient. How can I improve the symmetry at the same time<br clear="none">> maintaining same structure? Could somebody elaborate please.<br clear="none"><br clear="none">Lawal,<br clear="none"><br clear="none">1) Nothing is wrong. P1 eans that there is no rotational symmetry<br clear="none"> available in your crystal. Rotattion, reflection, inversion, etc.<br clear="none"><br clear="none">2) Unfortunately symmetry elements (other than traslation) are used<br clear="none"> by the codes to refuce the computationl cost so it may represent<br clear="none"> bad news. Traslation is also used, but that is implicit, as<br clear="none"> you are using solid state codes designed for crystals.<br clear="none"><br clear="none">3) This computer experiment may help you to understand: Take a simple<br clear="none"> compund and reduce the symetry progressively. You will see how the<br clear="none"> computer time required for the calculation increases. The less<br clear="none"> symmetry operations available the higher the cpu involved.<br clear="none"> Bad news if your disponibility of computer resources is limited.<br clear="none"><br clear="none">Best regards,<br clear="none"> Dr. Víctor Luaña<br clear="none">--<br clear="none"> . . "Research is to see what everybody else has seen, and to<br clear="none"> / `' \ think what nobody else has thought"-- Albert Szent-Gyorgi<br clear="none"> /(o)(o)\ <br clear="none"> /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor<br clear="none"> / '`'` \ que lo malo, porque la mediocridad no es un grado, es una<br clear="none"> | \'`'`/ | actitud" -- Jorge Wasenberg, 2015<br clear="none"> | |'`'`| | (Mediocre is worse than good, but it is also worse than<br clear="none"> \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude)<br clear="none">===(((==)))==================================+=========================<br clear="none">! Dr.Víctor Luaña, in silico chemist & prof. ! <br clear="none">! Departamento de Química Física y Analítica ! <br clear="none">! Universidad de Oviedo, 33006-Oviedo, Spain ! <div class="yqt2235646198" id="yqtfd69494"><br clear="none">! e-mail: </div><a shape="rect" ymailto="mailto:victor@fluor.quimica.uniovi.es" href="mailto:victor@fluor.quimica.uniovi.es">victor@fluor.quimica.uniovi.es</a> ! <br clear="none">! phone: +34-985-103491 fax: +34-985-103125 ! <br clear="none">+--------------------------------------------+<br clear="none"> GroupPage : <a shape="rect" href="http://azufre.quimica.uniovi.es/" target="_blank">http://azufre.quimica.uniovi.es/</a><br clear="none"> (being reworked)<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><br><br></div> </div> </div> </div></div></body></html>