Bonjour, Je vous ?cris parce qu'on a achet? le wien2k au sein de notre laboratoire mais on n'arrive pas ? le faire tourner sur 1 PC, avez-vous rencontr? les m?mes probl?mes lors de son installation.
Merci d'avance Larbi --- En date de?: Mer 18.4.12, ben amara imen <imen.benamara5 at gmail.com> a ?crit?: De: ben amara imen <imen.benamara5 at gmail.com> Objet: [Wien] (no subject) ?: wien at zeus.theochem.tuwien.ac.at List-Post: [email protected] Date: Mercredi 18 avril 2012, 17h03 Hello! i'm trying to use supercell in order to determine electronic structure for ternary alloy. When i have generated 2*2*1 supercell , i have noted that the? new lattices parameters (a,b,c) are very large camparatively with the starting lattices parameters for exp: a=3.59 A? , with supercell, a will be 7.5A? !!!! Also i do the optimization BUT? the value still large It's normal and correct? what i have found , if not? what's the problem??? can you help me please and thanks in advance ? -----La pi?ce jointe associ?e suit----- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/8e0ed6d9/attachment.htm>
