[lammps-users] question regarding compute_centrosymmetry command

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1

Hello,

I have a question regarding compute_centrosymmetry command. I ran the simulation using this command and dumped this parameter for each atom. The values of the parameter are varying from 0 to 35. Plz let me know how to demarcate the parameter-- how can I relate it to structure- what is the range for different crystal structures-- partial dislocation, stacking fault, surface atoms etc.

Thanks and regards,
Shivraj Karewar

2

The formula it computes is on the doc page for the command. I would
read the original paper (also listed on the doc page) for more details.
I'm not recalling the mapping to defects types off the top of my head,
but we should provide some info on that on the doc page.

Steve