Dear Alwaleed with the little information you provide it's difficult to give you an answer. probably one of the relaxation algorithms in the pwscf code is what you need. whether or not you need a relaxation of ions only or of the unit cell as well depends on your system and how much you already know about it.
please include your affiliation in your posts. Matteo Alwaleed Adllan wrote: > > > Dear all > > I want to calculate the bond length of some material > how can I do that I try example03 > but the output not clear or may be > I didn't understand it i need help > > thanks for all > > See all the ways you can stay connected to friends and family > <http://www.microsoft.com/windows/windowslive/default.aspx> > See all the ways you can stay connected to friends and family > <http://www.microsoft.com/windows/windowslive/default.aspx> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
