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Author Topic: how to do lattice constant minimization for orthorhombic crystal ?  (Read 4095 times)

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Offline neerja

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how to do lattice constant minimization for orthorhombic crystal ?
« on: April 11, 2019, 09:24 »
hello everyone,
 i want to know the procedure for lattice constant minimisation after getting optimised structure in quantum atk for orthorhombic crystal.
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Offline mlee

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Re: how to do lattice constant minimization for orthorhombic crystal ?
« Reply #1 on: April 12, 2019, 09:08 »
If you want to keep the space group during the optimization, you can constraint only for the Fix Space Group in the Optimize Geometry.
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