QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: neerja on April 11, 2019, 09:24

Title: how to do lattice constant minimization for orthorhombic crystal ?
Post by: neerja 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.

Title: Re: how to do lattice constant minimization for orthorhombic crystal ?
Post by: mlee 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.