[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
Office:  022-25595606
Home: 9920397437 / 9869834437



More information about the users mailing list