How would the dynamical matrices ever know that the lattice parameter has changed, if you do not recalculate them? Unless you have a model to predict the dependence of the IFCs upon pressure/latt param ... SB
-- Stefano Baroni, Trieste -- swift message written and sent on the go On 13/set/2011, at 19:35, Claudio Perottoni <caperott at ucs.br> wrote: > 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/ > ****************************************************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
