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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Requesting help to calculate Thermodynamic properties from a crystal such as
<o:p></o:p></p>
<p class="MsoNormal">Free energy , Heat capacity and entropy as functions of temperature after performing the Phonon calculation<o:p></o:p></p>
<p class="MsoNormal">using the Linear response method and QHA.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I had been through a variety of the available tutorials and lecture resources for QE,
<o:p></o:p></p>
<p class="MsoNormal">Yet still cannot find a straight forward description for how to use the program tools to create such plots.<o:p></o:p></p>
<p class="MsoNormal">Apparently it requires some combination of pw.x, ph.x, matdyn.x and q2r.x <o:p></o:p></p>
<p class="MsoNormal"> and possibly further scripting. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Require something along the lines of step by step instructions on how to do this..
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">already aware that the program PHON can be used to <o:p></o:p></p>
<p class="MsoNormal">create such plots in conjunction with pw.x using the finite displacement method.<o:p></o:p></p>
<p class="MsoNormal">In the case of PHON, The resources available to figure out how to do this were more straight forward to follow.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Humble regards, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Eric <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="font-family:"Times New Roman","serif"">Eric J. Chan<o:p></o:p></span></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Research Investigator<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Materials Science<o:p></o:p></span></i></p>
<p class="MsoNormal"><i><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Drug Product Science & Technology<o:p></o:p></span></i></p>
<p class="MsoNormal"><span style="font-size:4.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Bristol-Myers Squibb R&D<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">1 Squibb Drive<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">New Brunswick, NJ 08903<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Tel: (732) 227-7132<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif"">Email:
<a href="mailto:eric.chan@bms.com"><span style="color:blue">eric.chan@bms.com</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman","serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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