Author Topic: Symmetrize or not to symmetrize?  (Read 3411 times)

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Offline Alexander Romero

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Symmetrize or not to symmetrize?
« on: April 2, 2022, 21:32 »
Dear QuantumATK users,

When should I (or not) use Bulk Tools -> Crystal Symmetry Info -> Symmetrize?
What calculations could this operation affect?

Offline Anders Blom

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Re: Symmetrize or not to symmetrize?
« Reply #1 on: April 5, 2022, 19:36 »
This is really only needed if you want to force a system into a particular space group. Could be helpful in reducing calculation time in some cases, as symmetries can be used, but in reality, if you haven't felt the need to use this tool, you probably don't need it.