<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 original structure was a CXZ structure but for the AFM calculations, I made all the multiplicity to be 1 and then after that, running x sgroup lead to the reduction in the symmetry. <br><div><span><br></span></div><div> </div><div><font style="BACKGROUND-COLOR:rgb(128,255,192);" size="4" color="#2d2d2d" face="times new roman, new york, times, serif"><b>Ekuma <br></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 3:19 AM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div class="y_msg_container"> From where did you get the structure ?? It is really P1 ??<br clear="none"><br clear="none">Did you
remove the the 1,2,3,.. from Fe1, Fe2,..Ga1,Ga2,... ???<br clear="none"><br clear="none">Maybe there is some rounding error in the positions which prevents <br clear="none">higher symmetry ??<br clear="none"><br clear="none">On 01/20/2014 08:55 AM, Chinedu Ekuma wrote:<br clear="none">> Dear Peter,<br clear="none">> The structure is the default structure as obtained from running x sgroup.<br clear="none">><br clear="none">> Best.<br clear="none">><br clear="none">> *C. Ekuma*<br clear="none">> /<br clear="none">> /<br clear="none">> ////<br clear="none">><br clear="none">><br clear="none">> On Monday, January 20, 2014 2:27 AM, Peter Blaha<br clear="none">> <<a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br clear="none">> 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">><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*<br clear="none">><br clear="none">> ><br clear="none">> ><br clear="none">> ><br clear="none">> >
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--<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> <mailto:<a shape="rect" ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a>><br clear="none">> WWW:<br clear="none">> <a shape="rect" href="http://info.tuwien.ac.at/theochem/"
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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><br clear="none">--------------------------------------------------------------------------<br clear="none">_______________________________________________<br
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