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<div class="moz-cite-prefix">The short answer: contact the
corresponding author(s) of the literature and ask them if they can
provide that data.<br>
<br>
The long answer:<br>
<br>
You could try the following to see if you can get what you want.<br>
<br>
1. Start with the NiAs structure [
<a class="moz-txt-link-freetext" href="https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm">https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm</a> ]:<br>
<br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
ls<br>
<font color="#666666">NiS.struct</font><br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
sed -n '2p' NiS.struct<br>
<font color="#666666">H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc <font
color="#000000"><= Shows that NiS structure file with NiAs
parameters has space group 194.</font></font><br>
<br>
2. Split the Ni equivalent positions into non-equivalent ones.<br>
<br>
Use the structeditor (refer to section "9.26 structeditor" in the
WIEN2k usersguide) to split all the positions:<br>
<br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
octave<br>
<font color="#666666">GNU Octave, version 3.8.1<br>
...</font><br>
<br>
<font color="#666666">octave:1> </font>s=loadstruct('NiS.struct');<br>
<font color="#666666">octave:2></font> p=makeprimitive(s);<br>
<font color="#666666">octave:3></font>
savestruct(p,'NiS.struct_prim');<br>
<font color="#666666">octave:4></font> exit<br>
<br>
<font color="#666666"><font color="#000000">Use a text editor
(like gedit) to label the positions that you want to be
non-equivalent<font color="#666666"><font color="#000000"><br>
(similar to constructing a supercell [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/faq/supercells.html">http://www.wien2k.at/reg_user/faq/supercells.html</a> ]):<br>
<br>
</font></font></font></font><font color="#666666">username@computername:~/wiendata/NiS$</font>
sed -n '7p' NiS.struct_prim<br>
<font color="#666666">Ni NPT= 781 R0=.000050000 RMT=
2.31000 Z: 28.00000 <font color="#000000"><= Without
special label</font></font><br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
sed -n '13p' NiS.struct_prim<br>
<font color="#666666">Ni NPT= 781 R0=.000050000 RMT=
2.31000 Z: 28.00000<font color="#000000"><font
color="#666666"><font color="#000000"></font></font></font><br>
</font><font color="#666666">username@computername:~/wiendata/NiS$</font>
gedit NiS.struct_prim <br>
<font color="#666666">username@computername:~/wiendata/NiS$ </font>sed
-n '7p' NiS.struct_prim<br>
<font color="#666666">Ni1 NPT= 781 R0=.000050000 RMT=
2.31000 Z: 28.00000 </font><font color="#666666"><font
color="#000000"><= With special label. <font
color="#ff0000">WARNING: make sure you maintain the formatting
(e.g., file spacing), else use StructGen.</font></font></font><br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
sed -n '13p' NiS.struct_prim<br>
<font color="#666666">Ni2 NPT= 781 R0=.000050000 RMT=
2.31000 Z: 28.00000 </font><font color="#666666"><font
color="#000000"><= Shows that one blank space was removed
and 2 was added after Ni.</font></font><br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
mv NiS.struct NiS.struct_orig<br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
cp NiS.struct_prim NiS.struct<br>
<br>
<font color="#666666">or an alternative method is to:<br>
<br>
open NiS.struct in StructGen of w2web<br>
select 'H' for the Lattice<br>
click 'Save Structure'<br>
click 'continue editing'<br>
click 'split' next to Pos2 for the Ni atom (Atom 1)<br>
enter 1 in the special label box (second box) for Atom 1 (Ni
atom with position 0, 0, 0)<br>
enter 2 in the special label box after Atom 2 (Ni atom with the
position 0, 0, 0.5)<br>
<br>
<font color="#000000">3. Use the sgroup program to find and
generate a structure file with the new space group:</font><br>
<br>
<font color="#000000"><font color="#666666">username@computername:~/wiendata/NiS$</font>
x sgroup<br>
<font color="#666666">0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w</font><br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
cp NiS.struct_sgroup NiSafm.struct<br>
<font color="#666666">username@computername:~/wiendata/NiS$</font>
sed -n '2p' NiSafm.struct<br>
<font color="#666666">H LATTICE,NONEQUIV.ATOMS: 3 164 P-3m1<font
color="#000000"> <= sgroup found and generated a
structure file with space group 164, which seems to be
what you are looking for.<br>
<br>
You would still need to take </font></font></font></font><font
color="#666666"><font color="#000000"><font color="#666666"><font
color="#000000"><font color="#666666"><font
color="#000000">NiSafm.struct, adjust it for your
lattice constants (as you did not provide them), run
init_lapw to make sure it passes all the checks, and
look at it in XCrySDen to verify that it is still the
same structure that is being used in the literature.</font></font>
</font></font></font><br>
</font><br>
On 3/6/2016 1:36 PM, ABDERRAHMANE REGGAD wrote:<br>
</div>
<blockquote
cite="mid:CAAD-0Tk1GnZaAG-QSVdDaTdM3YsXknN+0hz5-uD5X5UmAq2nkw@mail.gmail.com"
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Dear wien2k's users<br>
<br>
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I'm going to do the antiferromagnetic calculation of the
NiS compound which has the NiAs structure in the non
magnetic state (space group: 195 ;atomic positions : Ni
2a 0, 0, 0
S
2c 1/3, 2/3, 1/4)<br>
<br>
</div>
The antiferromagnetic structure , as i found in the
literature, has the space group number of 164 which a
subgroup of the first one .<br>
<br>
</div>
I need to know how to get the atomic poistions of the
antoferromagnetic strucure.<br>
<br>
</div>
Best wishes<br>
<div>
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<div>-- <br>
<div class="gmail_signature">
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<div><font size="2"><span
style="color:rgb(0,0,255)">Mr: A.Reggad</span>
<br>
<span
style="background-color:rgb(238,238,238)"><span
style="color:blue">Laboratoire
de Génie Physique</span></span><br>
</font></div>
<font size="2"><span
style="color:rgb(0,0,255)">Université
Ibn Khaldoun - Tiaret</span><br>
</font></div>
<div><font size="2"><span
style="font-family:monospace"><span
style="color:rgb(0,0,255)">Algerie</span></span></font><br>
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