Getting thermodynamic factor from CLEASE
Hello,
I am trying to calculate the thermodynamic factor which can be found from Grand Canonical MC with the knowledge of average and fluctuations in the number of elements (ref: Screen_Shot.zip).
For that, I have to track the number of elements in the SGCMC simulation. Does CLEAE have such an option? I looked at the ConcentrationObserver
but apparently, it just gives me the average concentration (SGCMnt_carlo_code.py).
Also, for the chem_pot parameter used in SGCMonteCarlo
I have to read the value of 'c1_0' from the .json file of ECIs, right?
Thanks a lot for your help!
Edited by ajaberi1