<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div><span>Hi Rocqueflte,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span>Thank you very much for your explanations. Do I repeat it all through in pairs as you showed or just for the Fe1 and Fe2?. My concerns was that due to the structure, I couldn't identify a plane for the AFM. Assuming up is u and down is d, do I just do: ududududud... for the whole Fe in the structure? If this is the case, how then do one differentiate this from other AFM configurations like A-type or bicollinear?<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;
background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Once again, thank you for your time and explanations.<br><span></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span><br></span> </div><div class="" data-action="thread-item-flag" title=" Click to mark as important"> </div> <span aria-haspopup="true" class="" data-name="Rocquefelte" data-address="xavier.rocquefelte@cnrs-imn.fr" title="xavier.rocquefelte@cnrs-imn.fr" data-action="contact-card-menu"></span><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><br><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 Sunday, January 19,
2014 2:07 AM, Rocquefelte <xavier.rocquefelte@cnrs-imn.fr> wrote:<br> </font> </div> <div class="y_msg_container"><div id="yiv7408322685"><div>
<div class="yiv7408322685moz-cite-prefix">Here is one way to do it. <br clear="none">
Keep the P1 symmetry (if really needed for the AFM collinear
magnetic order you need). <br clear="none">
Generate the file case.inst (input file of lstart created after
symmetry). <br clear="none">
Here I provide the beginning of this file. You can see the
electronic configuration of Fe1 and Fe2. <br clear="none">
Imagine that in your collinear magnetic phase Fe1 and Fe2 are
respectively up and down. <br clear="none">
Thus you must change the case.inst file in the following manner. <br clear="none">
<br clear="none">
Fe<br clear="none">
Ar 3<br clear="none">
3, 2,2.0 N <br clear="none">
3, 2,2.0 N<br clear="none">
<b>3,-3,2.5 N</b><b><br clear="none">
</b><b>3,-3,0.0 N</b><br clear="none">
4,-1,1.0 N<br clear="none">
4,-1,0.5 N<br clear="none">
Fe<br clear="none">
Ar 3<br clear="none">
3, 2,2.0 N<br clear="none">
3, 2,2.0 N<br clear="none">
<b>3,-3,0.0 N</b><b><br clear="none">
</b><b>3,-3,2.5 N</b><br clear="none">
4,-1,1.0 N<br clear="none">
4,-1,0.5 N<br clear="none">
<br clear="none">
For Ga atoms, if they are non-magnetic (or not far) the best is to
start with a non-magnetic atomic configuration as below:<br clear="none">
<br clear="none">
Ga<br clear="none">
Ar 4<br clear="none">
3, 2,2.0 N<br clear="none">
3, 2,2.0 N<br clear="none">
3,-3,3.0 N<br clear="none">
3,-3,3.0 N<br clear="none">
4,-1,1.0 N<br clear="none">
4,-1,1.0 N<br clear="none">
<b>4, 1,0.5 N</b><b><br clear="none">
</b><b>4, 1,0.5 N</b><br clear="none">
<br clear="none">
Then you must run "x lstart", and continue initialization "x
dstart -up / x dstart -dn" ... It will generate the proper
collinear magnetic order ... <br clear="none">
At this stage you don't need to use the option "run_afm" ... this
option is needed only if you cannot keep the magnetic order you
have previously defined. <br clear="none">
<br clear="none">
More details are available in the userguide and here: <br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv7408322685moz-txt-link-freetext" target="_blank" href="http://www.wien2k.at/reg_user/faq/afm.html">http://www.wien2k.at/reg_user/faq/afm.html</a><br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv7408322685moz-txt-link-abbreviated" target="_blank" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf">www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf</a><br clear="none">
<br clear="none">
<a rel="nofollow" shape="rect" class="yiv7408322685moz-txt-link-freetext" target="_blank" href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf">http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/Relativity-NCM.pdf</a><br clear="none">
<br clear="none">
Best Regards<br clear="none">
<br clear="none">
Xavier<br clear="none">
<br clear="none">
<br clear="none">
<br clear="none">
<br clear="none">
<br clear="none">
<br clear="none">
Le 1/19/2014 1:41 AM, Chinedu Ekuma a écrit :<br clear="none">
</div>
<blockquote type="cite">
<div class="yiv7408322685yqt7488907230" id="yiv7408322685yqt45402"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt;">Dear All,<br clear="none">
I am trying to construct a collinear AFM structure from the
attached file. Please, any help will be greatly appreciated.<br clear="none">
<div><span><br clear="none">
</span></div>
<div> Thanks.</div>
<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>
<br clear="none">
<div> </div>
<div><font size="4"><font color="#00007f"> </font></font></div>
</div></div>
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<fieldset class="yiv7408322685mimeAttachmentHeader"></fieldset>
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