<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>Thanks for the explanations. There were four inequivalent Fe positions in the original structure. Kindly see as attached the original structure. I am a bit confused when you said that I should first play with the magnetic structure in the first symmetry. What happens to the multiplicity?<br><br>Best.<br><div><font style="BACKGROUND-COLOR:#00ff80;"><span style="COLOR:black;FONT-SIZE:18pt;FONT-WEIGHT:bold;"></span></font><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 3:32 AM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br> </font> </div> <div
class="y_msg_container">This is the wrong strategy. I expected that it is C-centered.<br clear="none"><br clear="none">How many Fe positions do you have in CXZ ?<br clear="none">Try to play with the magnetic configurations in this symmetry first.<br clear="none"><br clear="none">Eventually you could give up the C-centering and make the formerly <br clear="none">centered-atoms antiferromagnetic to the other ones.<br clear="none"><br clear="none">Try to visualize the magnetic structures as I told you before. If the <br clear="none">magnetism is not know from experiment, you have to make "computer <br clear="none">experiments", but start with the MOST simple possibilities and then <br clear="none">gradually test more complicated ones.<br clear="none"><br clear="none">On 01/20/2014 09:24 AM, Chinedu Ekuma wrote:<br clear="none">> Dear Peter,<br clear="none">> The original structure was a CXZ structure but for the AFM calculations,<br clear="none">>
I made all the multiplicity to be 1 and then after that, running x<br clear="none">> sgroup lead to the reduction in the symmetry.<br clear="none">><br clear="none">> *Ekuma<br clear="none">> *<br clear="none">> /<br clear="none">> /<br clear="none">> ////<br clear="none">><br clear="none">><br clear="none">> On Monday, January 20, 2014 3:19 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">> 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> <mailto:<a shape="rect" ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>>><br clear="none">> 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">> > > _______________________________________________<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">> <mailto:<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">> <mailto:<a shape="rect"
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