I want to calculate vibrational frequencies and Gibbs free energy of 55 atoms cluster of the transition metal (e.g. Fe, Pt, Ru etc.). I went through the manual of Phonopy but the process of running it is confusing to me. I have installed phonopy but I don't know how to use it with VASP. Can anyone tell me more elaborated steps of using phonopy.
Thanks
Hi,Sumegha Godara,
For using phonopy first you have to optimize your structure with any phonopy supporting code like VASP, WIEN2k, ABINIT etc. After that post process your required results with phonopy.
All methods are clearly written in phonopy manual.
I am also new to phonopy, whatever I know I can tell you.
Shilendra
I guess the problem consist in the fact that phonopy-qha is the actual bit of code to use to obtain volume/T dependence.
Unfortunately the manual is not available but you can find everything you need on phonopy main website.
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