The cluster.out file contains all possible clusters with cut-off specified, but it only contains ‘proper clusters’ which do not include duplicate atoms. Now I want to modify some code (probably in the xtalutil.c++) to let the corrdump could generate ‘improper clusters’ like this…
48
0.50000
3
0.50000 0.50000 0.50000 0 0
0.50000 0.50000 0.50000 0 0
0.50000 0.50000 0.50000 0 0
How should I trick it to do this?
Already solved. Thanks for your attention~
I guess the answer may be found around xtalutil.c++, line 426…Can any of you fully understand these codes? Thx a lot!