running ATAT with sqcell.out

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Alex,
I am a beginner in ATAT, and am trying to generate a mixed alloy of MoWS2 with 50%Mo concentration…
The rndstr.in file I am using is as follows:

3.1765799522 3.1765799522 18.1787300110 90 90 60
1.0000000000 0.0000000000 0.00000000000
0.5000000000 0.8660254040 0.00000000000
0.0000000000 0.0000000000 1.00000000000
0.666666985 0.666666985 0.438708007 Mo=0.5,W=0.5
0.333332986 0.333332986 0.352688998 S
0.333332986 0.333332986 0.524719000 S

To generate, clusters.out file, I have used the command as follows:
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6.50

I want to restrict the structure generation to a 4x4x1 supercell, which contains 48 atoms.For this, I have used sqscell.out file :

1

4.0000000000 0.0000000000 0.0000000000
0.000000000 4.00000000000 0.0000000000
0.0000000000 0.0000000000 1.0000000000

After running this command:
mcsqs -n=48 -rc
I get the following error message:
*** Error in `mcsqs’: malloc(): memory corruption: 0x00000000019c1f10 ***
Aborted (core dumped)

I looked at the ATAT forum and manual but I could not figure out where I am going wrong.
Please help me.

Thanks
Rafia

2

I think the issue is your rndstr.in file. You seem to indicate a 60 degree cell and a 60 degree coordinate system.
As written, you supercell in sqscell.in cannot only have integers since you rndstr.in has the cell:
1.0000000000 0.0000000000 0.00000000000
0.5000000000 0.8660254040 0.00000000000
0.0000000000 0.0000000000 1.00000000000
I think this ^ is the part you need to correct.