Comments (1)
Dear Sir,
Atomsk cuts atoms that are outside of each grain, so most of the time it should be ok to perform a minimization and atoms should relax properly. If atoms happen to overlap, this is not taken into account during construction of the polycrystal.
However you can use the option "-remove-doubles" to delete overlapping atoms, see documentation page:
https://atomsk.univ-lille.fr/doc/en/option_rmd.html
Best regards
from atomsk.
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from atomsk.