Author Topic: how to do lattice constant minimization for orthorhombic crystal ?  (Read 140 times)

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Offline neerja

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hello everyone,
 i want to know the procedure for lattice constant minimisation after getting optimised structure in quantum atk for orthorhombic crystal.

Offline mlee

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If you want to keep the space group during the optimization, you can constraint only for the Fix Space Group in the Optimize Geometry.