With the data that you have you get MoC and not Mo2C
you need Mo 1/3 2/3 1/4 C 0 0 0 the other two positions in SG 194 are generated automatically ________________________________ De: Wien <[email protected]> en nombre de delamora <[email protected]> Enviado: sábado, 3 de septiembre de 2016 08:58:00 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Fwd: Error in dstart Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily ________________________________ De: Wien <[email protected]> en nombre de Shakeel Khandy <[email protected]> Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Fwd: Error in dstart Dear Sir, please help me to genetae the exact structure. And explain that how can i generate the structure of Mo2C with following experimental details Crystal structure Hexagonal Space group P63/mmc Group No (194) At Positions 2Mo in X Y Z 1/3 2/3 1/4 2/3 1/3 3/4 C in 1(c) in 2(a) X Y Z -- 0 0 0 0 0 1/2 a=b= 3.01234 c= 4.74148 With Regards Shakeel _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: [email protected]<mailto:[email protected]> WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -------------------------------------------------------------------------- _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- "Dare to breach the surface and sink." Shakeel Ahmad Khandy Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, (M.P) INDIA-474011
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