I used MMAPS to generate ternary carbides with crange.in specifying stoichiometry.
prepared lat.in
3 3 19.3353 90 90 120
1 0 0
0 1 0
0 0 1
0 0 0 Ti, Al
0 0 0.5 Ti, Al
0.3333 0.6667 0.25 Ti, Al
0.6667 0.3333 0.75 Ti, Al
0.3333 0.6667 0.6247 Ti, Al
0.6667 0.3333 0.1247 Ti, Al
0.6667 0.3333 0.3752 Ti, Al
0.3333 0.6667 0.8752 Ti, Al
0 0 0.8132 C, Vac
0 0 0.3132 C, Vac
0 0 0.1867 C, Vac
0 0 0.6867 C, Vac
0.3333 0.6667 0.0624 C, Vac
0.6667 0.3333 0.5624 C, Vac
0.3333 0.6667 0.4375 C, Vac
0.6667 0.3333 0.9375 C, Vac
and prepared crange.in
1.0*Ti > 0.37
1.0*Ti < 0.38
1.0*Al > 0.12
1.0*Al < 0.13
1.0*C > 0.24
1.0*C < 0.26
Then
mmaps -d &,
touch ready
, and
pollmach runstruct_vasp mpirun -np 40
I got 15 structures before MMAPS stopped for unknown reasons.
I searched the forum, and increased the concentration range
1.0*Ti > 0.2
1.0*Ti < 0.4
1.0*Al > 0.1
1.0*Al < 0.2
1.0*C > 0.2
1.0*C < 0.3
or
1.0*Ti > 0.2
1.0*Ti < 0.5
1.0*Al > 0.1
1.0*Al < 0.3
1.0*C > 0.1
1.0*C < 0.4
In both cases, the code also generated only 15 structures before the program stopped. In fact there should be many more structures in this concentration range. Is there any way to avoid the unexpected stop?