[Pw_forum] Convergence of Phonon with K points
mayankaditya at gmail.com
Wed Aug 10 09:44:28 CEST 2011
It's magnetic oxide SrFeO2. Kohn anomaloy occurs in metallic system.
Should I further increase k points or do something else.
> it may depend on a Kohn anomaly (which are particularly sensitive to k-point sampling)
> 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.
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