[QE-users] Changing masses of a dynamical matrix

[Lorenzo Paulatto]

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 <ajay at laas.fr> 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
> ajay at laas.fr (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
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