Dear Axel,
I have got 2 questions:
1.) Is it accurate to take a CE which is not finished in the sense that there are new ground states in larger cells predicted and use it for the MC code? Example:
The internal database of structures extends at least up to 40 atoms/unit cell, see predstr.out
Among structures of known energy, true and predicted ground states agree
New ground states with at most 44 atoms/unit cell predicted , see predstr.out
Concentration range used for ground state checking: [0.25,1].
Crossvalidation score: 0.0193526
Could I just proceed with the MC code with a parametrization originating from 40 atoms instead of 44 with sufficient accuracy? Or is the predicitve error then unknown?
2.) How accurate do the concentration ranges have to be specified (-c0 -c1) with respect to the experimental range of solid solution? If experiment were to say [0;0.17] would it be ok to set -c0=0 and -c1=0.2 for the ground state fitting?
Thank you very much.
Siau