[Pw_forum] Re: phonon modes assignment and others

[W. YU]

Thanks to Paolo and Eyvaz,


>> 1. Is there an easy or not so easy way to assign
the
>> different modes from the phonon calculation results
to 
>> the various irreducible representations?  

> no easy way, only not-so-easy ways. Once upon a time
I wrote 
> a small code that did exactly that for molecular
fullerene C60, 
> but it is a special case in which most modes can be
identified 
> by their parity and degeneracy; the remaining ones
by some 
> simple tricks. I vaguely remember that somebody sent
a pointer
> to some general code for irrep calculation, but I
couldn't find the 
> message

Any further remarks on the method you used would be
much appreciated.! It seems completely two different
things for me to have a space group in mind and know
what irreducible representations are associated with
it or on the contrary, to have a set of mormal vectors
for specific lattice mode and find to which
irreducible representation they belongs.

Best regards,

Wen YU



		
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