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jochym / Elastic

A module for ASE for elastic constants calculation.
GNU General Public License v3.0
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Birch-Murnaghan equation of state #71

Open Ruoyan0103 opened 2 months ago

Ruoyan0103 commented 2 months ago

Thank you so much for sharing your code. I met some issues in the code. I think the equation used in file 'elastic.py' function 'BMEOS' is not Birch-Murnaghan equation. It is Murnaghan equation: https://en.wikipedia.org/wiki/Murnaghan_equation_of_state The correct equation is: https://en.wikipedia.org/wiki/Birch%E2%80%93Murnaghan_equation_of_state

jochym commented 1 month ago

You are right. I will make the correction in the text. Later, I will implement B-M version as well. (I will also accept PR if you have time ;). Tanks, @Ruoyan0103 !