I'd like to generate a supercell of Cd0.5Zn0.5S which includes 108 atoms, and I tried to use mpirun -np 64 mcsqs -n 108
to get the supercell, but according to the log of mcsqs
, the program runs very slowly, how could I make the program run faster?
Here is the log of mcsqs:
OObjective_function= -0.944454
Correlations_mismatch= 0.000000 0.000000 0.000000 0.000000 0.000000 0.111111 -0.111111 -0.111111 -0.111111 -0.111Objective_function= -0.944454
Correlations_mismatch= 0.000000 0.000000 0.000000 0.000000 0.000000 -0.111111 -0.111111 0.111111 -0.111111 -0.111111
0.111111 0.111111
454
Correlations_mismatch= 0.000000 0.000000 0.000000 0.000000 0.000000 0.111111 0.111111 -0.111111 -0.111111 -0.111111
11 0.111111
Objective_function= -0.944454
Correlations_mismatch= 0.000000 0.000000 0.000000 0.000000 0.000000 0.111111 -0.111111 -0.111111 -0.111111 -0.111111
Here is the result I got after running mcsqs
for a few days which doesn't seems quite good: