Hi users, In ABO3 structure, I consider an Osomate system. I used a PBE-pseudopotential. ecut = 40 Ry, ecutrho=400 Ry. First I used k-mesh 14*14*14 and q-mesh 2*2*2, then I got the imaginary freq. So, I used k-mesh 20*20*20 and q-mesh 2*2*2, then I didn't get the freq. But, when I used 4*4*4 q-mesh, I got a imaginary freq again. How I do to solve this problem?
Sincerely, Myung-Chul. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131118/80d7c28b/attachment.html