Dear Peter Thanks Now it is running
Regards Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha <pbl...@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: pott...@uni-muenster.de <mailto: >> pott...@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 >> >> /* >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > -- * 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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