[Pw_forum] How to keep symmetry of crystal invariant during geometry optimization in PWscf / Quantum Espresso?

Yin Li liyincumt at gmail.com
Wed Jan 31 18:28:33 CET 2018


Hi, folks!

I downloaded a XRD result of a crystal from CCDC. The cif file shows it has a space group of P2_12_12_1. I found after geometry optimization in PWscf, the symmetry has been reduced into P2_1. Is there any option or method to keep the symmetry invariant during geometry optimization in PWscf?
 
Thanks a lot in advance!
 
Yin
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