<div>Dear john Bob:</div>
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<div>>Q1: Does pwscf have tools to calculate internal energe, specific heat, entropy? </div></blockquote>
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<div>I do not think QE give the tools to calculate specific heat.</div>
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<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>
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<div>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. </div>
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<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></blockquote>
<div>I never meet this condition, therefore I do not fully know what you mean.</div>
<div>Can you upload the picture of phonon spectrum.</div><br clear="all"><br>-- <br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China