Emc2 vs memc2

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Dr. Axel and ATAT users,

I have a general question. In my lat.in file, I am substituting Co with Ni sites as shown below:

3.57 3.57 3.57 90 90 90
1 0 0
0 1 0
0 0 1
0 0 0 Al
0 0.5 0.5 Ni,Co
0.5 0 0.5 Ni,Co
0.5 0.5 0 Ni,Co

Now, if I need to do a monte carlo run for some ground states calculated using maps earlier, should I use memc2? Since Ni and Co are the only 2 elements being interchanged, I was thinking there are 2 ‘active’ species so emc2 should work. But I am not sure. Could you please help?

2

emc2 would work in this case (and so would memc2).

3

Is that because effectively its just Co and Ni sites are interchanged? If Co had the freedom to go to either Ni or Al site, memc2 should be used. Is this correct?

Thanks a lot!
Aakash

4

Correct.