I want to run mmaps code for NiyCr1-x Mox type structure with varying x and varying Y. How do I set the crange?
I am using a standard fcc lattice as input lattice and the constraints are: 1Cr+1Mo>=1.0
1Cr+1Mo<=1.0
But it takes generated only one pure structure in 1hr?
Also if I want tused mmaps for Ni2Cr1-x Mox type structure with varying x .
The constraints in this case were
1Cr+1Mo>=1.0
1Cr+1Mo<=1.0
1Ni>=2.0
1Ni<=2.0
But i did not get any structure. Please suggest.
Two problems:
- the symbols "Ni", "Cr" etc stand for overall concentrations (i.e. in [0,1]), so the constraint 1*Ni>=2.0 is never satisfied.
- it is not a good idea to construct a cluster expansion (CE) using only structures on a "line" (i.e. on a composition space of lower dimension than the full composition space (except if that occurs by just fixing one sublattice). The data input needs to indicate to the fitting program that it is energetically costly to deviate from the your constraint. The fit will go fine, but the Monte Carlo (MC) will likely deviate from that constraint (even if you impose the constrain in MC, the system may phase separate in to pockets that don’t satisfy the constraint). See
https://dx.doi.org/10.1103/PhysRevB.86.134117
https://dx.doi.org/10.1103/PhysRevLett.98.266101
for examples.