[Wien] (no subject)
ben amara imen
imen.benamara5 at gmail.com
Wed Apr 18 17:03:02 CEST 2012
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/8aa721a1/attachment.htm>
More information about the Wien
mailing list