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<div class="moz-cite-prefix">In StructGen of w2web, why have you
select spacegroup F instead of 161_R3c?<br>
<br>
Why are you using the rhombohedral lattice parameters (a=b=c=5.63
ang, alpha=beta=gamma=59.99 deg) when you should be using the
hexagonal ones (a=b=5.6291 ang, c=13.7917 ang, alpha=beta=90 deg,
gamma=120 deg) converted with SETSTRU
[<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a>]?<br>
<br>
Looking at Table 1 in Acta Materialia vol. 59 p. 4229 (2011)
[<a class="moz-txt-link-freetext" href="http://dx.doi.org/10.1016/j.actamat.2011.03.047">http://dx.doi.org/10.1016/j.actamat.2011.03.047</a>], there are three
experimental nonequivalent rhombohedral atomic positions for
BiFeO3 that you have to put in StructGen
[<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html</a>]:<br>
<br>
Bi x=y=z=0<br>
Fe x=y=z=0.221<br>
O x=0.538, y=0.933,z=0.395<br>
<br>
So why do you have 10 nonequivalent atomic positions?<br>
<br>
On 5/27/2014 4:07 PM, mourad boujnah wrote:<br>
</div>
<blockquote
cite="mid:CAMx4-7ODg322khWJrJYd35oYDaRuK4T5x9L1weMiBq6sy3jT3Q@mail.gmail.com"
type="cite">
<div dir="ltr">
<div><font face="times new roman, serif" size="4">Dear users, </font></div>
<div><font face="times new roman, serif" size="4"><br>
</font></div>
<div><font face="times new roman, serif" size="4">I try to run a
calculation of Rhombohedral structure for BiFeO3 with R3C
space group, i specify the positions of the atoms in my
structure, but i find a mistake of positions "<u>Does not
coincide with space group chosen</u>".<br>
</font></div>
<div><font size="4"><font face="times new roman, serif">Your
find below the structure of BiFeO3.</font><br>
</font></div>
<div>
<pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><font face="times new roman, serif" size="4">Can some one help me Please? </font></pre>
<pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><font face="times new roman, serif">
</font></pre>
<pre style="white-space:pre-wrap;font-size:14px;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px"><pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px"><font face="times new roman, serif" size="4">Best Regards</font></pre></pre>
</div>
<div>---------------------------------------------------------------------------------</div>
<div> </div>
<div><font face="times new roman, serif">BiFeO3
</font></div>
<div><font face="times new roman, serif">F
LATTICE,NONEQUIV.ATOMS: 10 </font></div>
<div><font face="times new roman, serif">MODE OF CALC=RELA
unit=ang </font></div>
<div><font face="times new roman, serif"> 10.639162 10.639162
10.639162 59.990000 59.990000 59.990000</font></div>
<div><font face="times new roman, serif">ATOM -1: X=0.00000000
Y=0.00000000 Z=0.00000000</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 8</font></div>
<div><font face="times new roman, serif">Bi NPT= 781
R0=0.00000500 RMT= 0.1600 Z: 83.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 1.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 1.0000000</font></div>
<div><font face="times new roman, serif">ATOM 2: X=0.94695931
Y=0.77320530 Z=0.41586648</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 8</font></div>
<div><font face="times new roman, serif">Bi NPT= 781
R0=0.00000500 RMT= 0.1600 Z: 83.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 3: X=0.12806219
Y=0.25647279 Z=0.63978829</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 8</font></div>
<div><font face="times new roman, serif">Fe NPT= 781
R0=0.00005000 RMT= 0.1500 Z: 26.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 4: X=0.95019296
Y=0.77179058 Z=0.44385780</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">Fe NPT= 781
R0=0.00005000 RMT= 0.1500 Z: 26.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 5: X=0.99520485
Y=0.67491038 Z=0.33577320</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 6: X=0.07110105
Y=0.36601829 Z=0.66778098</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 7: X=0.99021536
Y=0.68809328 Z=0.34758299</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 8: X=0.04657964
Y=0.34289224 Z=0.64963207</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 9: X=0.24724493
Y=0.37328868 Z=0.63785978</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">ATOM 10: X=0.97856317
Y=0.66464945 Z=0.32036458</font></div>
<div><font face="times new roman, serif"> MULT= 1
ISPLIT= 0</font></div>
<div><font face="times new roman, serif">O NPT= 781
R0=0.00010000 RMT= 0.1000 Z: 8.0</font></div>
<div><font face="times new roman, serif">LOCAL ROT MATRIX:
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif">
0.0000000 0.0000000 0.0000000</font></div>
<div><font face="times new roman, serif"> 0 NUMBER OF
SYMMETRY OPERATIONS</font></div>
<div><font face="times new roman, serif"><br>
</font></div>
<div>
<pre style="white-space:pre-wrap;word-wrap:break-word;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);line-height:19.600000381469727px">
</pre>
</div>
<div><br>
</div>
-- <br>
<div dir="ltr"><font color="#ff0000" face="georgia, serif">Mourad
BOUJNAH</font>
<div><font face="georgia, serif">PhD Student in </font><span
style="font-family:georgia,serif">laboratory of magnetism
and physics of high energy</span></div>
<div><font face="georgia, serif">Faculty of Sciences in Rabat
- Morocco</font></div>
<div><font face="georgia, serif">Tel:</font> <font
color="#3366ff" face="tahoma, sans-serif"><u>+212 </u></font><font
color="#3366ff" face="tahoma, sans-serif"><u>677316706</u></font></div>
<div><font face="georgia, serif">Email: <u><font
color="#3366ff"><a moz-do-not-send="true"
href="mailto:boujnah.mourad@gmail.com"
target="_blank">boujnah.mourad@gmail.com</a><br>
</font></u></font><i><span
style="font-family:georgia,serif">"Research is to see
what everybody else has seen, and to think what nobody
else has thought"</span></i><br>
</div>
</div>
</div>
</blockquote>
<br>
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