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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