Dear QE users I am trying to do phonon calculations on AlN at non-zero fermi temperature to get forces recalculated for higher temperatures. But since I need to use smearing for that the code won't do LO-TO splitting as is needed in a semiconductor. Normally to get LO-TO splitting handled correctly all I need to do is omit the smearing keyword, but since I can't do it now, is there anything that I can do to get the splitting even while using smearing? Grateful for any suggestions.
Hans Lind PhD student Link?ping University, Link?ping, Sweden -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120413/785ae338/attachment.htm
