<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt">thanks Peter for your kind help. I use the atomic positions as you suggested like 1/3 2/3 0.25. it works properly and generated second atom as expected.<br><div><span><br></span></div><div> </div><div>Thanks and regards<br>
<br>Saurabh Singh<br>
<br>IIT Mandi<br>
<br></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: times new roman, new york, times, serif; font-size: 10pt;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> On Monday, January 27, 2014 2:49 PM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">No.<br clear="none"><br clear="none">P6/mmc is NOT a rhombohedral space group, but a hexagonal one.<br clear="none">Thus NO conversion of positions .....<br clear="none"><br clear="none">So just give a,a,c,alpha,beta,gamma (120) and<br clear="none">1/3,2/3,0.25 as position of an atom.<br clear="none"><br clear="none">The second atom at 2/3,1/3,.75 will be created automatically if you use <br clear="none">the spacegroup symbol.<br clear="none"><br clear="none">PS: make
sure you enter 1/3 and not just 0.3333<br clear="none"><br clear="none"><br clear="none">On 01/27/2014 09:17 AM, saurabh singh wrote:<br clear="none">> I am making struct file for Mg (magnesium) using wien2k_13.<br clear="none">> I have following information of Mg from mincryst<br clear="none">> (<a shape="rect" href="http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671" target="_blank">http://database.iem.ac.ru/mincryst/s_carta.php?MAGNESIUM+2671</a>)<br clear="none">> structure : Hexagonal<br clear="none">> Spacegroup: P6(3)/mmc with spacegroup No. 194.<br clear="none">> lattice parameter a=b= 3.2095, alpha=beta= 90, gama = 120.<br clear="none">> lattice parameter I am giving of hexagonal structure, where as atomic<br clear="none">> positions I have given of rhombohedral as suggested in wien2k manual.<br clear="none">> when I am making struct file by using the spacegroup or spacegroup<br clear="none">>
number i.e. 194.<br clear="none">> then the struct file is not making properly. and while initialising the<br clear="none">> struct file its spacegroup no. is changing from 194 to 191 i.e.<br clear="none">> correspond to spacegroup P6/mmm.<br clear="none">> If I am using lattice type setting (L) while making struct file i.e.<br clear="none">> when it ask :<br clear="none">> would you like to enter Spacegroup or Lattice (S/L)(def=S)?<br clear="none">> then it make the proper struct file and also give the same spcegroup<br clear="none">> while initialising the struct file.<br clear="none">> Therefore I want to know why it is showing problem of changing<br clear="none">> spacegroup while using the spacegroup setting, where as it gives proper<br clear="none">> struct file and iitialisation in Lattice type setting.<br clear="none">> Is it due to Hexagonal structure of system or due to any other problem.<br
clear="none">> If you need any further details please let me know.<br clear="none">> Thanks & Regards<br clear="none">> Saurabh Singh IIT mandi<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><br clear="none">><br clear="none"><br clear="none">-- <br
clear="none"><br clear="none"> P.Blaha<br clear="none">--------------------------------------------------------------------------<br clear="none">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br clear="none">Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br clear="none">Email: <a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <br clear="none"><a shape="rect" href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><div class="yqt6506891873" id="yqtfd90544"><br clear="none">--------------------------------------------------------------------------<br clear="none">_______________________________________________<br
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