[Pw_forum] phonon dispersion from IFC

[Claudio Perottoni]

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. Cláudio A. Perottoni
>>
>> Universidade de Caxias do Sul
>> Centro de Ciências Exatas e Tecnologia
>> Rua Francisco Getúlio Vargas, 1130
>> 95070-560 Caxias do Sul - RS - Brazil
>> Phone: +55 54 3218 2607
>> http://www.ucs.br/ccet/defq/caperott/
>> ******************************************************************
>>
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-- 
******************************************************************
Dr. Cláudio A. Perottoni

Universidade de Caxias do Sul
Centro de Ciências Exatas e Tecnologia
Rua Francisco Getúlio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
Phone: +55 54 3218 2607
http://www.ucs.br/ccet/defq/caperott/
******************************************************************