Hi, I just finished a very lengthy calculation of the phonon dispersion spectrum for a 132-atom structure using DFPT and interatomic force constants. I wonder could the same IFCs be used to calculate the phonon spectrum for the same compound, now optimized at a different pressure, i.e., with different lattice parameters and atomic positions, without the need to perform the full calculation of phonons and dynamical matrices and generate new IFCs all over again ?
Thanks for your attention! Regards, Claudio -- ****************************************************************** Dr. Cl?udio A. Perottoni Universidade de Caxias do Sul Centro de Ci?ncias Exatas e Tecnologia Rua Francisco Get?lio Vargas, 1130 95070-560 Caxias do Sul - RS - Brazil Phone: +55 54 3218 2607 http://www.ucs.br/ccet/defq/caperott/ ******************************************************************
