Entropy.py

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  File:Entropy.tar.tgz 

This script will do the following:

Reads OUTCAR and calculate the entropy contributions of vibrations at desired temperature;

Note 1:

To get the vibration information, we need set:

IBRION = 5 
POTIM  = 0.02 (or smaller 0.01) 
NSW = 1 
NFREE = 2 

Note 2:

For gas and some surface adsorbates, we will get some imaginary frequencies. In this script, you can choose to conclude these imaginary frequencies or not.

To use this script:

1) make sure that OUTCAR is in the path when you run this script.

2) Use the command below:

   python entropy.py Temperature 

3) Choose to consider imaginary frequencies or not.

Enjoy!