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<DIV><FONT size=2 face=Arial>Hi, John:</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>I know that the QHA package can be used to
calculate specific heat. You can search the mailinglist for more details.
</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Tengfei</FONT></DIV>
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style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=bobjohn.lzu@gmail.com href="mailto:bobjohn.lzu@gmail.com">john
Bob</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Saturday, August 08, 2009 10:32
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Pw_forum] Questions about
Thermal properties calculation</DIV>
<DIV><BR></DIV>
<DIV>Dear Pwscf users:</DIV>
<DIV> </DIV>
<DIV> There are 3 questions about thermal
calculation, need the answers.</DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV>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?</DIV>
<DIV> </DIV>
<DIV>Thank you</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>Zhou Bo</DIV>
<DIV>2009.8.9</DIV>
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