[Pw_forum] Negative phonon frequency
mayank gupta
mayankaditya at gmail.com
Wed May 11 11:48:13 CEST 2011
Hi Dear User's
I am trying to calculate the phonon frequency of SrFeO compund, but I
got negative frequancies at gamma also at other Q points, while I have
chossen very high cutoff (ecut=100Ry and ecut_rho=1000), while
experimentally the structure is stable at room temperature even up to
very low temperature. what could be the possible reason for such
negative frequecies.
--
Mayank
BHABHA ATOMIC RESEARCH CENTER
MUMBAI
Office: 022-25595606
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