Adiabatic Switching

Dear Rodrigo and other users,

I wanted to calculate the stacking fault energy of a metallic fcc crystals at finite temperatures for which I need to calculate the free energy difference between two different “geometric” configurations. The fix adapt still doesn’t work for EAM potentials. I was going through the previous posts and saw that you have calculated the absolute free energy for solids using adiabatic switching. Can you kindly provide the code for this fix? It would be really helpful and time saving.

Thanks in advance.


I'd be happy to collaborate and perform these calculations for you.