[Wien] Hi

[Peter Blaha]

You did not say which lattice/spacegroup yu have.

Anyway, most likely the problem is the inaccurate specification of
1/3 and 2/3 in the Tl-position. You have to specify these numbers with
full precision.
In w2web (or makestruct) you can enter "1/3" and NOT only 0.33333


Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan:
> 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 <mailto: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
> --
> */
> Dr M.Rajagopalan
> Emeritus Scientist (CSIR)
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------