The coefficients in the dynamical matrix file, or in the force constant file, are not divided by 1/sqrt(M). You can change the masses in the file directly (in electron mass units) or use the amass(...) option of q2r/matdyn
hth -- Lorenzo Paulatto - Paris On Feb 3 2022, at 8:40 pm, Antoine Jay <[email protected]> wrote: > 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 > [email protected] (https://www.laas.fr/public/fr/m3) 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 > ------------------------------------------------------------------------------------------ > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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