[Pw_forum] calculation about isotope substitution

[Stefano de Gironcoli]

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
>
>
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