Dear Sir
I am trying to generate a random structure from the primitive cell of a hcp structure. I used the 'mcsqs -rc" option to generate the sqs structures from the "sqscell.out" file. The "sqscell.out" file correspond to a supercell of 48 atoms. Firstly, I generated the "clusters.out" file with the corrdump command as follows
"corrdump -l=rndstr.in -ro -noe -nop -clus -2=4.1"
Then ran the "mcsqs -rc" command to generate the sqs structures. However, it is more than a week the sqs generation is stuck after the generation of first sqs structure. Can you please guide me how to solve this issue. The followings are my input files for ‘sqs’ calculation:
##########################
rndstr.in
3.21629 3.21629 5.23886 90 90 120
1 0 0
0 1 0
0 0 1
0.333333333 0.666666667 1.000000000 Ga=0.75,In=0.25
0.666666667 0.333333333 0.500000000 Ga=0.75,In=0.25
0.333333333 0.666666667 0.375000000 N=1
0.666666667 0.333333333 0.875000000 N=1
##########################
##########################
sqscell.out
1
3 0 0
0 2 0
0 0 2
###########################
Thank you very much for you kind consideration.
Sincerely
Arindam Sannyal