Hello, Requesting help to calculate Thermodynamic properties from a crystal such as Free energy , Heat capacity and entropy as functions of temperature after performing the Phonon calculation using the Linear response method and QHA.
I had been through a variety of the available tutorials and lecture resources for QE, Yet still cannot find a straight forward description for how to use the program tools to create such plots. Apparently it requires some combination of pw.x, ph.x, matdyn.x and q2r.x and possibly further scripting. Require something along the lines of step by step instructions on how to do this.. already aware that the program PHON can be used to create such plots in conjunction with pw.x using the finite displacement method. In the case of PHON, The resources available to figure out how to do this were more straight forward to follow. Humble regards, Eric Eric J. Chan Research Investigator Materials Science Drug Product Science & Technology Bristol-Myers Squibb R&D 1 Squibb Drive New Brunswick, NJ 08903 Tel: (732) 227-7132 Email: eric.chan at bms.com<mailto:eric.chan at bms.com> ________________________________ This message (including any attachments) may contain confidential, proprietary, privileged and/or private information. The information is intended to be for the use of the individual or entity designated above. If you are not the intended recipient of this message, please notify the sender immediately, and delete the message and any attachments. Any disclosure, reproduction, distribution or other use of this message or any attachments by an individual or entity other than the intended recipient is prohibited. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131204/b81eed4f/attachment.html
