QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Alexander Romero on April 2, 2022, 21:32

Title: Symmetrize or not to symmetrize?
Post by: Alexander Romero 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?

Title: Re: Symmetrize or not to symmetrize?
Post by: Anders Blom 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.