[QE-users] Changing masses of a dynamical matrix

[Antoine Jay]

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,
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Antoine Jay                                       LAAS-CNRS
ajay at 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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