Hello everybody,
I would like to calculate the CE of the Fe-rich part of the Fe-Al-C ternary phase system up to a concentration of 0.5Al and 0.25C. For this I have written the following crange.in file:
1Al+2C<=0.5
But mmaps creates a lot of structures that are out of scope. In addition, the CV score of 45 eV is much too high.
My lat.in file:
5.600000 0.000000 0.000000
0.000000 5.600000 0.000000
0.000000 0.000000 5.600000
-0.250000 -0.250000 0.250000
0.250000 0.250000 0.250000
-0.250000 0.250000 -0.250000
-0.250000 0.250000 0.250000 Fe,Al
-0.250000 0.250000 0.000000 C,Vac
-0.250000 0.000000 0.250000 C,Vac
-0.000000 0.250000 0.250000 C,Vac
My vasp.wrap file:
[INCAR]
PREC = high
ENCUT=500
ISMEAR = 1
EDIFF = 1e-6
EDIFFG = 1e-5
SIGMA = 0.1
NSW=41
IBRION = 2
ISIF = 3
KPPRA = 2000
USEPOT = PAWPBE
ISPIN=2
DOSTATIC
MAGATOM =
SUBATOM = s/Fe$/Fe_pv+2.5/g
How should I define crange.in?
Many thanks for any help!