[Pw_forum] Calculating thermodynamic properties from vibrational analysis

Chan, Eric Eric.Chan at bms.com
Wed Dec 4 17:26:50 CET 2013


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 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>

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