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
