[Pw_forum] optimisation

[bhabya sahoo]

i am a new user of espresso
i want to optimise my structure (orthorombhic pnma )
but the optimisation takes 30 steps still it is not relaxed
material=PtAl2
what should i look into?







sahu b
resrch scholar
mumbai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120120/bb3db534/attachment.htm