[Pw_forum] LO-TO splitting

[Reza Ebraahimi]

Hello everyone
i am trying to obtain the LO modes for an ionic crystal. All the irreducible reresentations at the Gamma point are 1-dimensional (A & B). There are plenty of infra-red active modes (B_u), so when i use dynmat.x with a given direction, i have plenty of LO modes which should be assigned to the TO's. 
I want to know that what should i do to assign the LO's to the TO's? Does the overlap matrix (with elements equal to the projection of the eigenvectors of LO's on the TO's) works?
Thanx for any comment

R. Ebraahimi
Graduate Student
Tehran University


      
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