I want to run mmaps for ceria with the constraints below, but so far maps has not run/created any composition subdirectories.
At one point I got this error, Error parsing inequality.
Is it possible to run mmaps with these configurations?
Since ceria can assume both the tetravalent and trivalent charge states can one utilize the Ce_3 psp to simulate the trivalent state?
-2O+4Ce+3Ce_3<=0.2
Vac<=0.25
2Vac-1*Ce_3<=0.01
2.71 2.71 2.71 90.0 90.0 90.0
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0.000000 0.000000 0.000000 Ce,Ce_3
0.750000 0.750000 0.750000 O,Vac
0.250000 0.250000 0.250000 O,Vac