Hi everyone,
I am using the emc2 code in the canonical mode to calculate the free energy surface of an ordered phase in a binary alloy. I have trained a set of cluster expansion parameters and got the required input files for MC simulation. Then, I checked the ATAT User Guide and used the command as follows:
emc2 -gs=4 -T0=10 -T1=800 -dT=10 -cm -x=0 -er=35 -o=mc_test.out -k=8.617e-5 -tstat=0 -eq=1000 -n=2000 -g2c
where -cm is set to activate the canonical mode and -g2c to obtain the canonical quantities.
My question is whether the 5th column in the output file (i.e., Helmholtz free energy F when using -g2c) automatically contains the contribution from configurational entropy at certain temperatures. Or do i need to perform the thermodynamic integration by myself?
Sincerely,
Xuezhou