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<div class="moz-cite-prefix">If you know the experimental magnetic
structure, then you must specify the spin state of each iron atoms
in accordance. <br>
If you don't know the experimental ground state magnetic
structure, you will need to try a series of magnetic orderings. <br>
In the second case, it must be done with care (same cell and space
group) because the energy differences between two magnetic states
can be quite small (few meV). <br>
<br>
Cheers<br>
<br>
Xavier<br>
<br>
<br>
Le 1/19/2014 2:25 PM, Chinedu Ekuma a écrit :<br>
</div>
<blockquote
cite="mid:1390137916.29968.YahooMailNeo@web160502.mail.bf1.yahoo.com"
type="cite">
<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>
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</span> </div>
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<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);"
color="#2d2d2d" face="times new roman, new york, times,
serif" size="4"><b>C. Ekuma</b></font></div>
<br>
<div><font color="#0000bf" face="times new roman, new york,
times, serif" size="4"><i> </i></font><font
color="#0000bf" face="times new roman, new york, times,
serif" size="4"><i> </i></font></div>
<div> </div>
<div> </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,
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12pt;">
<div dir="ltr"> <font face="Arial" size="2"> On Sunday,
January 19, 2014 2:07 AM, Rocquefelte
<a class="moz-txt-link-rfc2396E" href="mailto:xavier.rocquefelte@cnrs-imn.fr"><xavier.rocquefelte@cnrs-imn.fr></a> 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 moz-do-not-send="true" 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
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<br clear="none">
<a moz-do-not-send="true" 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
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<br clear="none">
<a moz-do-not-send="true" rel="nofollow"
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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);"
color="#2d2d2d" face="times new roman, new
york, times, serif" size="4"><b>C. Ekuma</b></font></div>
<br clear="none">
<div> </div>
<div><font size="4"><font color="#00007f"> </font></font></div>
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