When I was using ATAT or ICET to calculate cluster expansion, I usually need to set concentration range. In ATAT, I need to set the concentration range -c0 -c1, but what does this mean? For instance, in a lat.in file:
2.943 2.943 2.943 60 60 60
1 0 0
0 1 0
0 0 1
0.00000 0.00000 0.00000 V
0.50000 0.50000 0.50000 Vac,C
I set : maps -c0=0.81 -c1=0.87 -d &
Does 0.81-0.87 mean the concentration ratio of C/V or V/C or the concentration range of V? And how should I determine this concentration range?
Also, in ICET, the concentration restriction is set like:
conc_rest={'Au': (0,0.1)}
for structure in enumerate_structures(primitive_structure, range(10,14), ['Pd', 'Au'], concentration_restrictions=conc_rest)
What does this mean? Does it mean the concentration range of Au is 0-0.1 and Pd 0.9-1.0 ?
Thank you so much for your attention!
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