Dear Sir It's magnetic oxide SrFeO2. Kohn anomaloy occurs in metallic system. Should I further increase k points or do something else.
Thanks > 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 BHABHA ATOMIC RESEARCH CENTER MUMBAI, INDIA Office: ?022-25595606 Home: 9920397437 / 9869834437
