I am trying to generate radom structures using mcsqs for many systems. ATAT works very well for all my systems except for this one below. When I try to use the command:
corrdump -l=rndstr.in -ro -noe -nop -clus -2=6 -3=5.2 -4=5.2,
I got an error report: Segmentation fault (core dumped)
The rndstr.in is attached below:
15.7302999496 0.0000000000 0.0000000000
0.0000000000 5.7782998085 0.0000000000
0.0000000000 0.0000000000 5.6016998291
1 0 0
0 1 0
0 0 1
0.008050000 0.747390013 0.750389951 O
0.991950002 0.252610007 0.750389951 O
0.508059971 0.252610007 0.750389951 O
0.491939999 0.747390013 0.750389951 O
0.508059971 0.247389993 0.250389994 O
0.491939999 0.752610028 0.250389994 O
0.008050000 0.752610028 0.250389994 O
0.991950002 0.247389993 0.250389994 O
0.140210004 0.048969999 0.984080004 O
0.859790056 0.951030011 0.984080004 O
0.640209974 0.951030011 0.984080004 O
0.359789996 0.048969999 0.984080004 O
0.640209974 0.548969989 0.484080004 O
0.359789996 0.451029970 0.484080004 O
0.140210004 0.451029970 0.484080004 O
0.859790056 0.548969989 0.484080004 O
0.250000000 0.628899982 0.887280023 O
0.749999985 0.371100018 0.887280023 O
0.749999985 0.128900003 0.387279981 O
0.250000000 0.871099977 0.387279981 O
0.108429997 0.019649999 0.504109983 Sr=0.25,Ca=0.75
0.891569965 0.980350014 0.504109983 Sr=0.25,Ca=0.75
0.608430005 0.980350014 0.504109983 Sr=0.25,Ca=0.75
0.391569995 0.019649999 0.504109983 Sr=0.25,Ca=0.75
0.608430005 0.519649986 0.004110000 Sr=0.25,Ca=0.75
0.391569995 0.480349973 0.004110000 Sr=0.25,Ca=0.75
0.108429997 0.480349973 0.004110000 Sr=0.25,Ca=0.75
0.891569965 0.519649986 0.004110000 Sr=0.25,Ca=0.75
-0.000000000 -0.000000000 0.999030016 Fe=0.375,Co=0.625
0.500000000 -0.000000000 0.999030016 Fe=0.375,Co=0.625
0.500000000 0.500000000 0.499029973 Fe=0.375,Co=0.625
0.000000000 0.500000000 0.499029973 Fe=0.375,Co=0.625
0.250000000 0.571919990 0.543349987 Fe=0.375,Co=0.625
0.749999985 0.428080010 0.543349987 Fe=0.375,Co=0.625
0.749999985 0.071920001 0.043350000 Fe=0.375,Co=0.625
0.250000000 0.928080051 0.043350000 Fe=0.375,Co=0.625
0.750989956 0.751879956 0.745929983 N=0.25,vacancy=0.75
0.737999984 0.750749981 0.286040014 N=0.25,vacancy=0.75
0.248480001 0.266770008 0.780430004 N=0.25,vacancy=0.75
0.246729999 0.255650017 0.266209991 N=0.25,vacancy=0.75
Do you have any suggestions? Many thanks!