Hi:
I want to use ATAT to generate an alloy model with 60 atoms by the input rndstr.in file and the clusters.out file.
I use mcsqs -2=5 to generate the clusters.out file first.
However, when I type mcsqs -n=60 to generate the supercell.out file, an error message appears," Impossible to match point correlations due to incompatible supercell size."
I have looked other people’s sismilar post, and I learn that maybe the problem is my model size is too small. Then, I increase my scale upon the alloy model with 200 atoms, and then it can work.
Can anyone tell me, how can I do if I want to generate a smaller alloy model like 60 atoms or 80 atoms? I think 200 atoms model is too big for me to run with only 32 cores supercomputer.
Thank you.
The input rndstr.in is as follows:
2.935030 2.935030 60.532742 90.000000 90.000000 60.000004
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 1.0000000000
0.000000000 0.000000000 0.000000000 Ag=0.95, Cu=0.05
0.333333373 0.333333373 0.039589193 Ag=0.95, Cu=0.05
0.666666687 0.666666687 0.079178385 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.118767589 Ag=0.95, Cu=0.05
0.333333373 0.333333373 0.158356771 Ag=0.95, Cu=0.05
0.666666687 0.666666687 0.197945967 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.237535149 Ag=0.95, Cu=0.05
0.333333373 0.333333373 0.277124345 Ag=0.95, Cu=0.05
0.666666687 0.666666687 0.316713542 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.356302738 Ag=0.95, Cu=0.05
0.333333403 0.333333343 0.395892233 Ag=0.95, Cu=0.05
0.666666746 0.666666627 0.435482055 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.475069851 Ag=0.95, Cu=0.05
0.333333313 0.333332986 0.514659047 Ag=0.95, Cu=0.05
0.666666985 0.666666985 0.554248154 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.593842268 Ag=0.95, Cu=0.05
0.333332986 0.333332986 0.633431792 Ag=0.95, Cu=0.05
0.666666985 0.666666985 0.673021197 Ag=0.95, Cu=0.05
0.000000000 0.000000000 0.712610722 Ag=0.95, Cu=0.05
0.333332986 0.333332986 0.752200246 Ag=0.95, Cu=0.05