Dear john Bob:
> >Q1: Does pwscf have tools to calculate internal energe, specific heat, > entropy? > I do not think QE give the tools to calculate specific heat. > >Q2: I have a system with soft mode (negative phonon freq) in phonon > dispersion. Is it >meaningful to calculate these thermal properties. If it > still have physical meaning, how to >deal with the DOS below zero, abandon > it or just add into the integration? > I think negative phonon freq is meanless if you deal with a equilibrium state. You must elimilnate it. Maybe you can re-optimize the structure. > >Q3: Using matdyn.x to get the full phonon dispersion, there are some > discontiguous in >phonon bands. Is there a convenient way to get continual > phonon dispersion? > I never meet this condition, therefore I do not fully know what you mean. Can you upload the picture of phonon spectrum. -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090809/cea186b3/attachment.htm
