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**General Questions and Answers / Re: Related to Optimize Geometry**

« **on:**May 5, 2022, 13:50 »

An optimization usually refers to adjusting (minimizing) the total energy by moving atoms.

Using the lattice constraint one does this for fixed lattice (existing unitcell whatever strain is present).

If you also want to adjust the unitcell by varying the strain while minimizing the total energy, then you don't need the lattice constraint.

Using the lattice constraint one does this for fixed lattice (existing unitcell whatever strain is present).

If you also want to adjust the unitcell by varying the strain while minimizing the total energy, then you don't need the lattice constraint.