Dear QE users, I would like to change the masses of an already calculated dynamical matrix to evaluate the change in the frequencies induced by the isotopes (without doing DFPT again). I see that dynmat and matdyn requier masses but I am wondering if the starting coefficients that are saved in the .dyn file are already multiplied by 1/sqrt(M_iM_j), or if only the diagonalized matrix (frequencies and eigenvectors) takes these coefficients into account. Which procedure should I do?
Regards, ------------------------------------------------------------------------------------------- Antoine Jay LAAS-CNRS a...@laas.fr 7, Avenue du Colonel Roche (+33)5 61 33 79 56 BP 54200, 31031 Toulouse cedex 4 Equipe M^3 Modélisation Multi-niveaux des Matériaux ------------------------------------------------------------------------------------------
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