forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 165
Closed
Labels
Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonSymmetryThis issue is related to symmetryThis issue is related to symmetry
Description
Background
I found that the original symmetry may be broken during structure optimization. Can ABACUS support keeping the spacegroup symmetry unchanged during structure optimization?
Describe the solution you'd like
I think you can refer to this code https://wiki.fysik.dtu.dk/ase/_modules/ase/spacegroup/symmetrize.html#FixSymmetry. And this function may have to be distinguished from electronic symmetry, because partial code (e.g. HSE) electronic calculation does not support symmetry
Additional Context
No response
Reactions are currently unavailable
Metadata
Metadata
Assignees
Labels
Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soonSymmetryThis issue is related to symmetryThis issue is related to symmetry