Thermochemistry from ASE for dynamic matrix calculations

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mmg016
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Joined: Mon Jul 03, 2017 9:40 am

Thermochemistry from ASE for dynamic matrix calculations

Post by mmg016 » Wed Feb 28, 2018 5:36 pm

Dear Prof. Henkelman and all,

I am using dymseldsp.pl to make the DISPLACECAR to perform the dynamic matrix calculations. After getting the vibrational frequencies, I would like to use the Thermochemistry module in ASE package (https://wiki.fysik.dtu.dk/ase/ase/therm ... istry.html) to calculate the thermodynamic properties of my system at different temperatures. Is this possible?
Could someone please help me in preparing a script to read the outcar files to calculate the thermodynamic quantities.

Thanks,
Mmg016

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