Phase Diagram Calculation using Phb command

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi,

I used maps to build the cluster expansion and constructed the convex hull successfully. Now I’m using phb to generate the phase diagram, but the command gets stuck at:

Looking for phase transition…

I believe this means the system has reached a region of metastability, but I’m not sure how to proceed.

Should I use phb with one GS and one disordered phase, or two GS structures? What’s the best way to handle this situation?

Thanks

2

Typically, this could happen if the two phase equilibrium changes to a 3-phase equilibrium. Then you could restart the code with the current conditions (T,mu) but pick 2 of the three phases to continue. Often the new phase is the disordered state (e.g. -gs1=-1 ).
But I’d need to see the output to diagnose the problem for sure.