Firstly, corrdump -l=rndstr.in-ro -noe -nop -clus -2=1.1 When I run mcsqs -n=64, I encounter a “Segmentation fault (core dumped)” error. Below is my input file for the NiOOH structure, and I need to generate its high-entropy structure. Could you please help me identify what is wrong with my input file? Thank you for your assistance!
2.9785592556 0.0000000000 0.0000000000
-1.4892796278 2.5795079820 0.0000000000
0.0000000000 0.0000000000 4.5792493820
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.333333330 0.666666670 0.007101000 Fe=0.25 Co=0.375 Ni=0.375
0.666666670 0.333333330 0.443563000 H
0.000000000 0.000000000 0.790532000 O
0.666666670 0.333333330 0.228834000 O