Hi
i have a silly problem about Si lattice. I defined it as an SC(simple cubic)
with 8 atoms per basis:
ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.50 0.50 0.00 Si 0.00 0.50 0.50 Si
0.50 0.00 0.50 Si 0.25 0.25 0.25 Si 0.75 0.75 0.25 Si 0.25 0.75 0.75 Si 0.75
0.25 0.75K_POINTS 4 0.1250000 0.1250000 0.1250000 1.00 0.3750000
0.3750000 0.3750000 1.00 0.3750000 0.1250000 0.1250000 3.00
0.3750000 0.3750000 0.1250000 3.00
the Total Energy is 4-times as great as the Fcc structure total energy (till
the 5-th digit), but the code has detected 24 symmetries, with no inversion for
the SC one. What's the problem(if there is any)? Should'nt be 48 symmetries?
_________________________________________________________________
News, entertainment and everything you care about at Live.com. Get it now!
http://www.live.com/getstarted.aspx
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20071127/b9bde83a/attachment.htm
