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Messages - Indra M

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General Questions and Answers / Re: Related to Optimize Geometry
« on: May 5, 2022, 16:47 »
Thank you for your suggestion. If we tick in the checkboxes besides x, y, and z-direction, whether it will restrict the movement of atoms totally? or they can move freely within the lattice during Geometry Optimization?

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General Questions and Answers / Related to Optimize Geometry
« on: May 5, 2022, 06:58 »
In Optimize Geometry tool at QuantumATK, there is an option Lattice Constraints, which is having "Fix Lattice Vectors for  x   y   z" with check box for tick/untick. Can anyone suggest me what it actually means? Is it necessary to tick in all the dimensions during geometry optimization? Please suggest.

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