New question of SQS

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi, everybody
I am trying to build a cation-disordered beta-phase compound Ge63BiTe64.
when I used the command "mcsqs -rc -n=128", I got the following message
terminate called after throwing an instance of ‘std::bad_alloc’
what(): std::bad_alloc
Aborted (core dumped)
my input file is
1 1 1 90 90 90
5.9860000610 0.0000000000 0.0000000000
0.0000000000 5.9860000610 0.0000000000
0.0000000000 0.0000000000 5.9860000610
0.000000000 0.000000000 0.000000000 Ge=0.984375 Bi=0.015625
0.000000000 0.500000000 0.500000000 Ge=0.984375 Bi=0.015625
0.500000000 0.000000000 0.500000000 Ge=0.984375 Bi=0.015625
0.500000000 0.500000000 0.000000000 Ge=0.984375 Bi=0.015625
0.500000000 0.500000000 0.500000000 Te
0.500000000 0.000000000 0.000000000 Te
0.000000000 0.500000000 0.000000000 Te
0.000000000 0.000000000 0.500000000 Te
my sqscell.out is
1
11.972000 0 0
0 11.972000 0
0 0 11.972000

How can I solve this problem?

thank u.

2

I could not reproduce this error.
However, I got:
Impossible to match point correlations due to incompatible supercell size.

BTW, your supercell would only have 64 atom (8x2x2x2) not 128.
If I run
mcsqs -n=128
(without forcing a specific supercell)
I do get a valid SQS or 128 atoms (which is big enough to match point correlations).

I don’t have your clusters.out file so I generated my own (with mcsqs -2=7.0 ) - perhaps this is where the error comes from.