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<div class="moz-cite-prefix">Your question is not anymore a
WIEN-list issue. <br>
Indeed, it corresponds to the way to investigate magnetic
properties. <br>
Many strategies exist. One strategy, for instance, consist in
estimating the magnetic interactions (J values) bases on a mapping
analysis. <br>
Such mapping analysis requires to consider many magnetic orders
(FM and AFM). <br>
<br>
In your case, what should you do? It is a matter of research
direction and I feel that this is not the purpose of the wien-list
to define your own project. <br>
From the userguide and all the available documents on the WIEN2k
website, you can now generate different magnetic structures. <br>
Do it... and compare them in terms of total energy. Are you
expecting that the wien-list will generate the inst files for you?
<br>
It is definitely not the best way to learn. <br>
<br>
One remaining question could be the following: which magnetic
order should you generate? <br>
There are two main approaches: <br>
<br>
- a mathematical one ... you generate all possible combinations
... i.e. a lot ... and you will find the more stable one<br>
- a chemist one ... look at the atomic structure ... what will be
the largest super-exchange from the Kanamori-Goodenough rules? <br>
<br>
Finally, don't forget that you will need a good k-mesh and a good
accuracy to have a proper energy comparison between all the
models. <br>
<br>
Cheers<br>
<br>
Xavier<br>
<br>
<br>
<br>
<br>
<br>
<br>
Le 1/19/2014 8:00 PM, Chinedu Ekuma a écrit :<br>
</div>
<blockquote
cite="mid:1390158001.21659.YahooMailNeo@web160501.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>The experimental magnetic structure is not
known. What I wanted to do is to study it in terms of the
various AFM structures. However, as I explained before,
constructing the various AFM orders is confusing. For
example, the Collinear AF, Bicollinear AF, Neel AF, A-type,
etc. If you can explain to me how I can achieve this using
the structure I attached before, it will be appreciated.</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>
<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>From your earlier response, "</span><span>Do I
repeat the up and down spins for all the Fe to get the CAF?</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>
<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>Once again, thanks for your assistance so far.<br>
</span></div>
<div> </div>
<div><br>
</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>
<div><font color="#0000bf" face="times new roman, new york,
times, serif" size="4"><i><br>
</i></font></div>
<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,
Helvetica, Arial, Lucida Grande, sans-serif; font-size:
12pt;">
<div dir="ltr"> <font face="Arial" size="2"> On Sunday,
January 19, 2014 11:23 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="yiv5384223643">
<div>
<div class="yiv5384223643moz-cite-prefix">If you
know the experimental magnetic structure, then you
must specify the spin state of each iron atoms in
accordance. <br clear="none">
If you don't know the experimental ground state
magnetic structure, you will need to try a series
of magnetic orderings. <br clear="none">
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 clear="none">
<br clear="none">
Cheers<br clear="none">
<br clear="none">
Xavier<br clear="none">
<br clear="none">
<br clear="none">
Le 1/19/2014 2:25 PM, Chinedu Ekuma a écrit :<br
clear="none">
</div>
<blockquote type="cite">
<div class="yiv5384223643yqt7466556543"
id="yiv5384223643yqt33642">
<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
clear="none">
</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
clear="none">
</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 clear="none">
<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
clear="none">
</span> </div>
<div class="yiv5384223643" title=" Click to
mark as important"> </div>
<span class="yiv5384223643"
title="xavier.rocquefelte@cnrs-imn.fr"></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 clear="none">
<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 class="yiv5384223643yahoo_quoted"
style="display:block;"> <br clear="none">
<br clear="none">
<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 face="Arial"
size="2"> On Sunday, January 19,
2014 2:07 AM, Rocquefelte <a
moz-do-not-send="true"
rel="nofollow" shape="rect"
class="yiv5384223643moz-txt-link-rfc2396E"
ymailto="mailto:xavier.rocquefelte@cnrs-imn.fr" target="_blank"
href="mailto:xavier.rocquefelte@cnrs-imn.fr"><xavier.rocquefelte@cnrs-imn.fr></a>
wrote:<br clear="none">
</font> </div>
<div
class="yiv5384223643y_msg_container">
<div id="yiv5384223643">
<div>
<div
class="yiv5384223643moz-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="yiv5384223643moz-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 moz-do-not-send="true"
rel="nofollow" shape="rect"
class="yiv5384223643moz-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 moz-do-not-send="true"
rel="nofollow" shape="rect"
class="yiv5384223643moz-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="yiv5384223643yqt7488907230"
id="yiv5384223643yqt45402">
<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>
</div>
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