On 5 October 2012 00:33, dfsgdv dfsdf <dim2350 at gmail.com> wrote: > Hi, >
Dear dfsgdv dfsdf, > I will explain my problmes with a simpe example. > > Why don't you explain posting some useful details of the actual calculation you have done? Assume I am doing the phonon dispersion [ ...] > So basically my problem is that I have generated two phonon dispersion > relation: Gamma to Z and Gamma to X, but the optical mode frequencies at > Gamma in the two plots are different. > Either there is an error in your input, or the phonon code is smarter than you. I.E. it is applying direction-dependent LO-TO splitting to the modes at Gamma (one ref: <http://cmt.dur.ac.uk/sjc/thesis_prt/node62.html>) If there is indeed a problem with your calculation, you should give us more information in order to get meaningful help. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121010/276e22fc/attachment.html
