Dear Espresso users I have performed a phonon calculation of an oxides on 2x2x2 q grid. I am using q2r.x and matdyn.x to calculate the interpolated phonon frequencies at other point in Brillouin zone. However I am getting Max |d(i,j)-d*(j,i)|/D(i.j) is more than 300% should I continue with this much non hermitianty in the dynamical matrix. Kindly suggest me the possible ways where I can reduce this.
Thanks --with best regard's Mayank MUMBAI, INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140508/33d9fc68/attachment.html
