>> >> 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 www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum