Did you optimize WELL the structure of SrFeO? -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Wed, May 11, 2011 at 5:48 AM, mayank gupta <mayankaditya at gmail.com> wrote: > 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 > Home: 9920397437/9869834437 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
