[Wien] Re : (no subject)

[larbi elfarh]

Bonjour,

Je vous écris parce qu'on a acheté le wien2k au sein de notre laboratoire mais on n'arrive pas à le faire tourner sur 1 PC, avez-vous rencontré les mêmes problèmes lors de son installation.

Merci d'avance

Larbi

--- En date de : Mer 18.4.12, ben amara imen <imen.benamara5 at gmail.com> a écrit :

De: ben amara imen <imen.benamara5 at gmail.com>
Objet: [Wien] (no subject)
À: wien at zeus.theochem.tuwien.ac.at
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

 


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