Dear Stefano, Yes, that's right. I just wanted to be sure before start another (lengthy) calculation.
Thank you very much! Regards, Claudio On 13-Sep-11 15:16, Stefano Baroni wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ****************************************************************** 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/ ******************************************************************
