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?
You may simply use
for (( id=0 ; id<8 ; id++ ))
do
mcsqs -n=48 -wr=20 -wn=0.75 -wd=1 -ip=$id &
done
for a parallel run with 8 threads and use
mcsqs -best
to collect the best SQS from the parallel run.
You may check the examples in atat/data/sqsdb.