Dear Administrator and ATAT users,
I am attempting to construct a 2D Mo–Cr–S alloy monolayer using the SQS method in ATAT. My rndstr.in file is:
3.1800 3.1800 20 90.0000 90.0000 120.0000
1.0000 0.0000 0.0000
-0.5000 0.8660 0.0000
0.0000 0.0000 1.0000
0.0000 0.0000 0.5000 Mo=0.5,Cr=0.5
0.3333 0.6667 0.5800 S
0.6667 0.3333 0.4200 S
To generate, clusters.out file, I have used the command as follows:
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6.0 -3=8.0
A segment error was displayed, and then I tried many other codes, only the following codes successfully generated clusters.out file.
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6 -3=8.0 -vv > clusters.log 2>&1
I want to generate 4x4x1 supercell, which contains 48 atoms.For this, I have used mcsqs -n=48 -rc with sqscell.out file as follows
1
4 0 0
0 4 0
0 0 1
I am getting error message as below:
segfault
Could you please help to figure out the problem? I will be thankful to you.