If I have two sublattices with 2 species on them each, how can I sepcify the concentration range for the ground state search of mmaps? I would need to specify 4 concentrations, right?
avdw
February 26, 2025, 2:01am
2
If you type mmaps -h you will find the following:
Optional input file: crange.in
Selects the range of concentration over which the cluster expansion
is to be fitted. This controls both where the correct ground states
are inforced in the fitting process and the range of concentration
of the generated structures. Occasionally, a structure outside that
range is generated, to verify the ground state hull.
Here is an example of such file:
1.0Al -1.0 Li +0.1*Co >= 0.5
Multiple constraints can be listed (on separate lines).
Make sure to include a numerical prefactor for each species even
if it is 1.0. Do not put a space between ‘-’ and a number.
This is not available in maps, only in mmaps.