<div dir="ltr">Sorry <div>The space group is 189</div><div>Rajagopalan</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You did not say which lattice/spacegroup yu have.<br>
<br>
Anyway, most likely the problem is the inaccurate specification of<br>
1/3 and 2/3 in the Tl-position. You have to specify these numbers with<br>
full precision.<br>
In w2web (or makestruct) you can enter "1/3" and NOT only 0.33333<br>
<br>
<br>
Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Developers and users,<br>
I am interested in studying a compound LaMgTl.<br>
I have taken the lattice parameter and positions from this paper<br>
<br>
Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu)<br>
Rainer Kraft and Rainer P¨ottgen<br>
Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster,<br>
Corrensstraße 36, D-48149 M¨unster, Germany<br></div>
Reprint requests to R. P¨ottgen. E-mail: <a href="mailto:pottgen@uni-muenster.de" target="_blank">pottgen@uni-muenster.de</a> <mailto:<a href="mailto:pottgen@uni-muenster.de" target="_blank">pottgen@uni-muenster.<u></u>de</a>><div class="im">
<br>
Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004<br>
<br>
I generated the structure file . I am able to run nn, and sgroup<br>
While running symmetry i get a error as 2 missing<br>
In the structure file Tl atoms are removed.<br>
I used the positions as follows<br>
<br>
Atom Position<br>
La 0.4237 0 0<br>
Mg 0.755 0 0.5<br>
<br>
Tl 0.6666 0.33333 0.5<br>
Tl1 0. 0. 0.<br>
<br>
I will be thankful if I get some help<br>
<br>
I am using the recent version of WIEN<br>
<br>
Regards and greetings<br>
<br>
Rajagopalan<br>
--<br></div>
*/<div class="im"><br>
Dr M.Rajagopalan<br>
Emeritus Scientist (CSIR)<br>
Crystal Growth Center 20 6th Main Road<br>
Anna Univer sity Chromepet<br>
Chennai 600 025 Chennai 600 044<br>
Phone # 22213023 (R)<br>
22359208 (O)<br>
Mobile 9445125709<br>
<br></div>
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------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><font color="#ff0000"><b> <i> <br>Dr M.Rajagopalan<br>Emeritus Scientist (CSIR)<br>Crystal Growth Center 20 6th Main Road<br>Anna University Chromepet<br>
Chennai 600 025 Chennai 600 044<br>Phone # 22213023 (R)<br> 22359208 (O)<br>Mobile 9445125709<br><br></i></b></font><br>
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