[Pw_forum] optimize the geometry
Q.J.Wang
wangqj1 at 126.com
Sun Nov 1 14:55:45 CET 2009
Dear pwscf users
I want to caculate ferroelectic properties of BaTiO3 under finite electric field. Is it necessary to optimize the geometry with lefield =.ture. ?
Any advice will be appreciated .
--
Best regards
Q.J.Wang
XiangTan University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091101/7ed1e580/attachment.html>
More information about the users
mailing list