Hi,Thank Stefano Baroni for your help so that I can do my work continuously.
2011/6/24 Stefano Baroni <baroni at sissa.it> > of course, you can also calculate phonons and study thermal properties in > the quasi-harmonic approximation SB > > bests regards > Pine > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110625/6c25e2c1/attachment-0001.htm
