change mass in the imput of the phonon code.... more specifically you can generate the interatomic force constants for the (electronically perfect) system and then use code matdyn to generate a supercell and asssign different masses to different atoms (look at the amass and readtau variable in the input of matdyn) to study the isotopic effect. stefano
li niu wrote: > > Dear Pwscf user, > > > > I'm a PWSCF user from China. I want to calculate the influence of > isotope substitution on the phonon modes. But I don?t know how to > implement it?Any help will be appreciated. > > > > So many thanks in advance! > > > > Best Regards, > > Li Niu > > Ph.D. Candidate, > > Center for Composite Materials, > > Harbin Institute of Technology, > > Harbin, Heilongjiang, 150080, China > > > ------------------------------------------------------------------------ > ????????????????? > <http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/> > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
