<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt">Dear Peter,<br>The structure is the default structure as obtained from running x sgroup. <br><br>Best.<br><br><div><font style="BACKGROUND-COLOR:rgb(128,255,192);" size="4" color="#2d2d2d" face="times new roman, new york, times, serif"><b>C. Ekuma</b></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i><br></i></font></div><div><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i> </i></font><font size="4" color="#0000bf" face="times new roman, new york, times, serif"><i> </i></font></div><div><font size="4"
color="#ff0000"></font> </div><div><font size="4" color="#ff0000"></font> </div><div><font size="4"><font color="#00007f"> </font></font></div><div style="display: block;" class="yahoo_quoted"> <br> <br> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 12pt;"> <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 20, 2014 2:27 AM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container">Is there a reason why you did setup this case in P1 symmetry ???<br clear="none"><br clear="none">You seem to have Fe18 Ga24, which is the same as Fe3 Ga4<br clear="none"><br clear="none">What happens when you remove all "labels" (1,2,3,... 24) of the atoms ?<br clear="none">Wien2k will then find out which
atoms are equivalent and which are <br clear="none">different by symmetry.<br clear="none">Maybe this is even a C-centered monoclinic structure ?<br clear="none"><br clear="none">Anyway, when you have a structure which has only a "few" (2-4) <br clear="none">nonequivalent Fe positions, then it makes sense to play with magnetic <br clear="none">order and compare total energies.<br clear="none"><br clear="none">You would start in different directories and BEFORE init_lapw run <br clear="none">instgen_lapw -ask and specify the desired magnetic order by chosing up <br clear="none">or dn for each Fe site (and nm for Ga).<br clear="none"><br clear="none">For visualisation you may create a struct file where you rename your <br clear="none">atoms to Co, Ni,...., so that you can distinguish them in xcrysden and <br clear="none">then you can see how to arrange the magnetic moments to get them in a <br clear="none">specific order.<br clear="none"><br
clear="none"><div class="yqt4494245989" id="yqtfd88358"><br clear="none">On 01/19/2014 01:41 AM, Chinedu Ekuma wrote:<br clear="none">> Dear All,<br clear="none">> I am trying to construct a collinear AFM structure from the attached<br clear="none">> file. Please, any help will be greatly appreciated.<br clear="none">><br clear="none">> Thanks.<br clear="none">> *C. Ekuma*</div><br clear="none">><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"
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