Thanks for the response, but not sure how useful it is. To get the fermi smearing I set the following input lines
occupations='smearing' smearing='fermi-dirac' degauss=0.01 (fermi temperature in Ry, about 1500K, I want to set it higher also) The smearing would ensure that states are no longer either fully occupied or empty. And I am not sure either of what you mean by commenting out check on LO-TO splitting and smearing. As I have used it before, as long as I don't specify smearing I get the LO-TO splitting automatically. 2012/4/13 Paolo Giannozzi <giannozz at democritos.it> > > On Apr 13, 2012, at 11:26 , Hans Lind wrote: > > 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. >> > > if you comment out the check on LO-TO splitting and smearing, and if all > states are > either fully occupied or empty, you should still get a LO-TO splitting. > Not sure what > it means, though. The phonon formalism is supposed to work at zero > temperature. > Not sure what it takes to extend the formalism to cover finite-temperature > effects. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120414/a9d164ae/attachment.htm
