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Problems met in constraining magnetic moments in non-collinear calculation with soc

Open hongriTianqi opened this issue 1 year ago • 3 comments

Describe the bug

The calculation is ok when one wants to constrain magnetic moment values in x, y, and z directions. gg (1)

Problem happens when constraining magnetic moment values in an arbitrary direction: ff

There are two problems:

  • several calculations were not converged.
  • with the converged two cases, the ground state energy and magnetic moments are inconsistent with that in x,y,z directions.

Expected behavior

The performance should be exactly the same when one wants to constrain magnetic moments in arbitrary direction compared to x,y,z directions.

To Reproduce

repeat.tar.gz arbitraryDirection.tar.gz

Environment

No response

Additional Context

No response

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hongriTianqi avatar Nov 09 '23 09:11 hongriTianqi