[Wien] Hi

Mathrubutham Rajagopalan mraja1948 at gmail.com
Tue Dec 3 08:30:33 CET 2013


Dear Developers and users,
I am interested in studying a compound LaMgTl.
I have taken the lattice parameter and positions from this paper

Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu)
Rainer Kraft and Rainer P¨ottgen
Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische
Wilhelms-Universit¨at M¨unster,
Corrensstraße 36, D-48149 M¨unster, Germany
Reprint requests to R. P¨ottgen. E-mail: pottgen at uni-muenster.de
Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004

I generated the structure file . I am able to run nn,  and sgroup
While running symmetry i get a error  as  2 missing
In the structure file Tl atoms are removed.

I used the positions as follows

Atom            Position

La               0.4237       0       0
Mg               0.755        0       0.5

Tl                  0.6666     0.33333     0.5
Tl1                0.             0.              0.

I will be thankful if I get some help

I am using the recent version of WIEN

Regards and greetings

Rajagopalan
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