[Pw_forum] sufficient grid for phonon dispersion

Paolo Giannozzi giannozz at nest.sns.it
Wed Oct 18 15:22:37 CEST 2006


On Oct 18, 2006, at 13:10 , Ezad Shojaee wrote:

> if we used a grid for calculating  phonon dispersion and we find  
> that it
> isn't sufficient, what should we do? defining another grid ( with more
> points ) and performing for all of it again?! is there any way to add
> some new points information to the previous grid ?

which grid are you talking about ? if it is the grid of phonon  
wavevectors
used to calculate the interatomic forces constants in real space:
in principle you could, but in practice it is  not implemented. It  
shouldn't
be that difficult: one has to skip calculations for wavevectors that  
were
already calculated in the previous run

Paolo




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