[Wien] Hi

[Mathrubutham Rajagopalan]

Sorry
The space group is 189
Rajagopalan


On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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)
>> Crystal Growth Center                20 6th Main Road
>> Anna Univer  sity                          Chromepet
>> Chennai 600 025                         Chennai 600 044
>> Phone #  22213023 (R)
>>           22359208 (O)
>> Mobile  9445125709
>>
>> /*
>>
>>
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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
> -----------------------------------------
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-- 










*      Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center
          20 6th Main RoadAnna University
ChromepetChennai 600 025                         Chennai 600 044Phone #
22213023 (R)         22359208 (O)Mobile  9445125709*
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