SQS generation for MoS2 monolayer

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Alex,

I am very new to the code. I am trying to generate 2D-Mo(1-x)WxSe2 sqs using 48 atoms supercell for x= 0.25, 0.50, 0.75.
The rndstr.in file I am using is as follows:

1.00 1.00 10.00 90 90 120
1.00 0.00 0.00
0.00 1.00 0.00
0.00 0.00 1.00
0.33333333 0.6666667 0.1250 Mo=0.25, W=0.75
0.66666667 0.3333333 0.0605 Se
0.66666667 0.3333333 0.1895 Se

To generate, clusters.out file, I have used the command as follows:
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6

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 (assuming lattice constant a=3.5 Angstrom):

1
14.00 0.00 0.00
-7.00 12.13 0.00
0.00 0.00 10.00

I am getting error message as below:
mcsqs: malloc(): memory corruption: 0x0000000000914f60 ***
======= Backtrace: =========
/lib64/libc.so.6[0x3706875e66]
/lib64/libc.so.6[0x3706879904]
…

Could you please help to figure out the problem? I will be thankful to you.

2

The sqscell.out should be given in multiple of the coordinate system you use (first line of rndstr.in), so typically integers. You should not multiply by 3.5 Ang. (This is now better explained in the updated manual - someone else had the same issue).

3

Thanks you very much. It worked!!!