[Pw_forum] InfraRed intensities

[Stefano Baroni]

On Oct 31, 2006, at 7:15 PM, Manish Jain wrote:

> Hello
>
> I am interested in calculating IR spectra for an insulator. Is the  
> following procedure for calculating IR spectra (intensities and  
> position of peaks) correct?
>
> a) Calculate the scf charge density and wavefunctions at a  
> minimized energy structure.
> b) Do a phonon calculation on a grid of q points with epsil set to  
> true.
> c) Use dynmat.x to compute the cross sections of individual modes.
> d) Then combine them all using some means to get an IR spectra???
>
> Any help is appreciated.
>
> Thanks,
> Manish
>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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