[Pw_forum] convergence of Phonon

[Stefano Baroni]

it may depend on a Kohn anomaly (which are particularly sensitive to k-point sampling)
SB

On Aug 9, 2011, at 9:24 AM, mayank gupta wrote:

> Dear all
> 
> 
> I am doing phonon calculation of a magnetic system,  have not included
> any magnetic interaction on it. I am calculating phonon at  2x2x2 mesh
> (6 q points). I got the phonon frequency +ve at 5 q point  while at
> one q point it is negative. I have check this with 24 x24x24 k point
> and with very high ecut and observed  this particular phonon mode
> doesn't converge with k point while rest is converged. is it because
> of not taking in to account the magnetic part or something else.
> 
> 
> 
> -- 
> Mayank
> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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