[Pw_forum] symmetry problem with Si lattice
Ezad Shojaee
ezadshojaee at hotmail.com
Tue Nov 27 13:43:43 CET 2007
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
More information about the Pw_forum
mailing list