[Pw_forum] question on optimization

P. Ganesh pganesh at ciw.edu
Fri Dec 26 22:05:55 CET 2008


Hi,

I was wondering if it possible to do a constrained structural 
optimization using 'pwscf' of a monoclinic structure whereby
the 'a' and 'b' in-plane lattices are kept fixed, while the 'c' axis 
(i.e. mod(c), and angles alpha and beta) alone is allowed to relax.

Wish you all happy holidays.

Thanks,
Ganesh



More information about the users mailing list