of course, you can also calculate phonons and study thermal properties in the quasi-harmonic approximation SB
On Jun 24, 2011, at 8:17 AM, Layla Martin-Samos wrote: > Hi, with pwscf you can perform Born-Oppenheimer molecular dynamics ---> with > temperature. But if you just want eletronic structure of wurtzite and > phonons, you set the atomic positions to wurtzite, by hand, relax the atomic > positions and the cell, and you are done! > > bests regards > > Layla > > 2011/6/24 lucking-pine <songsong19840614 at gmail.com> > Hi, > The first principle is based on 0K. So, I want to ask if I could calculate > sturucture of high temperature. Such as, some structure are znic-blend,but it > will transform to wurtzite at high temperature. Could I calculate property of > wurtzite of these materials using pwscf ? Such as phonon dispersion, thermal > properties. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110624/048b5259/attachment.htm
