[Pw_forum] Questions about Thermal properties calculation

[john Bob]

Dear Pwscf users:

       There are 3 questions about thermal calculation, need the answers.

Q1: Does pwscf have tools to calculate internal energe, specific heat,
entropy? Though I find fqha.x. Should I modify it to calculate the other
properties myself?


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?

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?

Thank you


Zhou Bo
2009.8.9
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