I am trying to generate SQS of a BCC ternary equiatomic alloy having 48 atoms.
rndstr.in file:
5.74544213 0.00100609 0.00000000
1.91609593 5.41651942 0.00000000
0.00000000 0.00000000 28.14784776
1 0 0
0 1 0
0 0 1
0.00000000 0.00000000 0.00000000 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.08333334 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.00000000 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.08333334 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.00000000 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.08333334 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.00000000 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.08333334 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.00000000 0.00000000 0.16666668 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.25000002 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.16666668 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.25000002 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.16666668 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.25000002 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.16666668 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.25000002 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.00000000 0.00000000 0.33333336 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.41666670 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.33333336 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.41666670 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.33333336 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.41666670 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.33333336 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.41666670 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.00000000 0.00000000 0.50000004 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.58333338 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.50000004 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.58333338 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.50000004 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.58333338 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.50000004 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.58333338 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.00000000 0.00000000 0.66666672 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.75000006 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.66666672 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.75000006 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.66666672 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.75000006 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.66666672 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.75000006 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.00000000 0.00000000 0.83333340 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.25000000 0.91666674 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.00000000 0.83333340 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.25000000 0.91666674 Nb=0.3333,Ta=0.3333,Ti=0.3334
1.00000000 0.50000000 0.83333340 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.25000000 0.75000000 0.91666674 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.50000000 0.50000000 0.83333340 Nb=0.3333,Ta=0.3333,Ti=0.3334
0.75000000 0.75000000 0.91666674 Nb=0.3333,Ta=0.3333,Ti=0.3334
sqscell.out file:
1
1 0 0
0 1 0
0 0 1^C
mcsqs -2=2.88 gives:
Generating clusters…
Warning: unit cell is not primitive.
2 2.87255 192
2 2.87255 384
2 2.87255 192
mcsqs -rc gives "Impossible to match point correlations due to incompatible supercell size".
My smallest sub-lattice has 192 atoms/sites; which is a multiple of 3. Therefore, I tried with 192 atom rndstr.in file; but again I got the same message.
Update:
I tried rndstr.in file with 192 (48x2x2)/384 (48x2x2x2)/768 (48x4x4) atoms as well. But, the same message is coming up.
Could you please explain if I am doing something wrong here?
Thank you.
Sufyan