Help with defining fcc cell of In0.52Ga0.48As

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi,

I’m new to ATAT and I want to generate SQS of 50 atoms of In0.52Ga0.48As. I have a copy of my rndstr shown below.
5.86 5.86 5.86 90 90 90
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.0 0.0 0.0 In=0.52,Ga=0.48
0.5 0.5 0.0 In=0.52,Ga=0.48
0.5 0.0 0.5 In=0.52,Ga=0.48
0.0 0.5 0.5 In=0.52,Ga=0.48
0.25 0.25 0.25 As
but when I run corrdump -l=rndstr.in -ro -noe -nop -clus -2=2.5 -3=4.5
followed by mcsqs -n=50 it says segmentation error (core dumped) I don’t understand why?
can you please help explain it to me?

2

Remove the -nop option from corrdump
Note that you can also run:
mcsqs -2=2.5 -3=4.5
instead of corrdump.
Note that you won’t be able to generate a 50-atom cell for this because such supercell would have 50*4/5=40 In,Ga sites which is not divisible by 50.
The smallest multiple of both 50 and 4 is 100, which implies a supercell of 100 * 5/4=125 atoms.