How to calculate distributions of elements using emc2?

Alloy Theoretic Automated Toolkit (ATAT)
1

Hello eberyone,

I am a new ATAT user, my system only have 2 ground state structure: CdS and ZnS. I want to run emc2 at a fixed concerntration- Cd0.5Zn0.5S at different temperatures, and get the snopshot at diferent temperature. Using the command: emc2 -keV -gs=-1 -er=30 -x=0 -dx=3e-3 -T0=300 -o=mc1.out -oss=snap.out. but the results always get the wrong concentration.

I would greatly appreciate any help.
Thanks!

2

You need to use the -cm option to run in canonical mode (i.e. constant composition). Otherwise, it runs in constant chemical potential mode.