<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1489478821914_16241"></div><div id="yui_3_16_0_ym19_1_1489478821914_16253">Hello <br id="yui_3_16_0_ym19_1_1489478821914_16254"></div><div id="yui_3_16_0_ym19_1_1489478821914_16255"><br id="yui_3_16_0_ym19_1_1489478821914_16256"></div><div id="yui_3_16_0_ym19_1_1489478821914_16257">I would like to ask if wien2k can perform Quasi harmonic approximation</div><div id="yui_3_16_0_ym19_1_1489478821914_16258"><br id="yui_3_16_0_ym19_1_1489478821914_16259"></div>Thanks all for the help <div class="qtdSeparateBR" id="yui_3_16_0_ym19_1_1489478821914_16291"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1489478821914_16274" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1489478821914_16273"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1489478821914_16272"> <div dir="ltr" id="yui_3_16_0_ym19_1_1489478821914_16290"><font id="yui_3_16_0_ym19_1_1489478821914_16289" size="2" face="Arial"> On Thursday, April 19, 2012 11:29 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br></font></div> <br><br> <div class="y_msg_container"><div dir="ltr">Most likely another "rounding problem".<br></div><div dir="ltr"><br></div><div dir="ltr"> -3 0.33333333 0.66667000 0.20839000<br></div><div dir="ltr"><br></div><div dir="ltr">coordinates like 0.66667000 are NOT 2/3 and thus pose a severe problem.<br></div><div dir="ltr"><br></div><div dir="ltr">Start all over again, correct the positions already in your xyz file,<br></div><div dir="ltr">and probably nn or sgroup will also find some "equivalency" of some atoms<br></div><div dir="ltr">and higher symmetry.<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr">Am 19.04.2012 19:26, schrieb MingWenmei:<br></div><div dir="ltr">> Sorry I forgot to attach the two files. Now they are here<br></div><div dir="ltr">><br></div><div dir="ltr">> Dear all,<br></div><div dir="ltr">><br></div><div dir="ltr">> I'm trying to do a calculation of slab structure, but in the initialization "symmetry" is always stuck there with the warning "symmetry(00:58:14) 2 missing". As I looked into the<br></div><div dir="ltr">> source code this warning is from "SRC_symmetry/dirdef.f. Basically it terminated when trying to determine the local rotation matrix and symmetry. So in struct_st it only has the<br></div><div dir="ltr">> first 4 four atoms with the remaining 28 omiited.<br></div><div dir="ltr">><br></div><div dir="ltr">> I searched for previous similar cases like <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html." target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. </a>I replaced the rstruc.f and recompiled, but problem is still<br></div><div dir="ltr">> here without any effect.<br></div><div dir="ltr">><br></div><div dir="ltr">> Please take a look at the attached for Struct and Struct_st files I got. Any help will be greatly appreciated.<br></div><div dir="ltr">><br></div><div dir="ltr">> Thanks so much.<br></div><div dir="ltr">> Wenmei<br></div><div dir="ltr">><br></div><div dir="ltr">><br></div><div dir="ltr">> _______________________________________________<br></div><div dir="ltr">> Wien mailing list<br></div><div dir="ltr">> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></div><div dir="ltr">> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div><div dir="ltr"><br></div><div dir="ltr">-- <br></div><div dir="ltr"><br></div><div dir="ltr"> P.Blaha<br></div><div dir="ltr">--------------------------------------------------------------------------<br></div><div dir="ltr">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></div><div dir="ltr">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br></div><div dir="ltr">Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br></div><div dir="ltr">--------------------------------------------------------------------------<br></div><div dir="ltr">_______________________________________________<br></div><div dir="ltr">Wien mailing list<br></div><div dir="ltr"><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br></div><div dir="ltr"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></div><br><br></div> </div> </div> </div></div></body></html>