[Pw_forum] Questions about Thermal properties calculation

[Tengfei Luo]

Hi, John:

I know that the QHA package can be used to calculate specific heat. You can search the mailinglist for more details. 

Tengfei
  ----- Original Message ----- 
  From: john Bob 
  To: pw_forum at pwscf.org 
  Sent: Saturday, August 08, 2009 10:32 PM
  Subject: [Pw_forum] Questions about Thermal properties calculation


  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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