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<p>Dear All£¬</p>
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<p>Now, I want to calculate the thermal properties of my system, such as free energy, <span>E_internal,F_vibration, Specific heat (C_v), Entropy and so on.</span></p>
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</span></p>
<p><span>My step is: </span><span style="font-size: 12pt;">scf calculation, phonon calculation, q2r.x, matdyn.x, at last I use the fqha.x program.</span></p>
<p><span style="font-size: 12pt;">However, from fqha.x, I just can get ZPE and the free energy <span>at various temperatures.</span></span></p>
<p><span style="font-size: 12pt;"><span><br>
</span></span></p>
<p>How can I get other thermal properties such as <span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Specific heat (C_v),
Entropy and <span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">E_internal.</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Thank
you!</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Best</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Clarence</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Department
of Physics and Materials</span></span></p>
<p><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">City
University of Hong Kong</span></span></p>
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