Hello everyone,
I want to use atat to simulate the spinel (MgAl2O4), there are some questions. How to fix Mg : Al = 1:2? When I set crange.in to "1Al -2Mg = 0 " , the error message" error parsing inequality" show up. Then I change crange.in to " -2O + 3Al+ 2Mg <= 0.05 -2O + 3Al+ 2Mg >= -0.05". The software works but the configuration produced Mg:Al M-bM-^IM- 1:2 sometimes. And the Crossvalidation score is high. How to fix Mg : Al = 1:2? Here are my input files.
Thank you!
lat.in
8.160000 0.000000 0.000000
0.000000 8.160000 0.000000
0.000000 0.000000 8.160000
-0.000000 -0.500000 -0.500000
0.500000 0.000000 -0.500000
0.500000 -0.500000 0.000000
0.500000 -0.500000 -0.500000 Mg,Al
0.750000 -0.750000 -0.750000 Mg,Al
0.125000 -0.375000 -0.375000 Mg,Al
0.375000 -0.125000 -0.375000 Mg,Al
0.375000 -0.375000 -0.125000 Mg,Al
0.125000 -0.125000 -0.125000 Mg,Al
0.611371 -0.888629 -0.611371 O
0.888629 -0.611371 -0.611371 O
0.888629 -0.888629 -0.888629 O
0.611371 -0.611371 -0.888629 O
0.361371 -0.638629 -0.638629 O
0.638629 -0.361371 -0.638629 O
0.361371 -0.361371 -0.361371 O
0.638629 -0.638629 -0.361371 O
crange.in
-2O + 3Al+ 2Mg <= 0.05
-2O + 3Al+ 2Mg >= -0.05
vasp.wrap
[INCAR]
PREC = high
ENMAX = 300
ISMEAR = 1
SIGMA = 0.1
NSW=41
IBRION = 2
ISIF = 3
USEPOT = PAWPBE
KPPRA =1000
DOSTATIC