[Wien] Wien Digest, Vol 19, Issue 7

[soran nabavi]

Dear users
In optimization for SiGe with Cubic structure , the minimum energy isn't in
agreement with minimum pressure. Whenever for relaxed systems (minimum
pressure) the minimum energy should be take place.
our energy results (the red points) aren't on the suggestive curve(green
line).
1)what is the reasons for occurrence this issue?
2)what is the nature of suggestive curve(green line)?
with best regards
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061225/c7eb5fc5/attachment.html