[Pw_forum] convergence of Phonon
mayank gupta
mayankaditya at gmail.com
Tue Aug 9 09:24:17 CEST 2011
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
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