[Pw_forum] LO-TO splitting in complete phonon dispersion using PWSCF

[Lorenzo Paulatto]

>>
>> Also, I want to know the details (or please refer any source or
>> tutorial) and difference of *"fleig"* and *"fldyn". *Surprisingly I was
>> not able to find any frequencies in fidyn out put file. My out put is as
>> follows

I forgot this part..

fldyn contains the dynamical matrix, the frequencies and  fleig contains 
the eigenvectors of the dynamical matrix; flvec contains the atomic 
displacements, which are just flvec divided by the square root of the 
atomic mass.

It's actually the content of flvec that you have to compare with the 
q-point to decide if a mode is L or T.

cheers


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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