deepmodeling
cell-relax with `fixed_axes c` of 2D material finally carried out the `ab` vectors not in `xy` plane
Describe the bug
When using ABACUS for cell-relax, the fixed_axes c option was used, and as a result, both lattice vectors a and b have components in the z-direction. How to only relax the xy-components of ab vectors with the z-component constrained?
Run ABACUS cell-relax with fixed_axes c :
The constrain_z implementation is critical in 2D material calculation. I wonder whether ABACUS can provide a similar implementation to VASP's constrain_z.
Run VASP cell-relax with constrain_Z compiled vasp_std:
You can check the result in as below: fixed_c-VS_constarin_z.zip
Expected behavior
More methods in Constrained Optimization
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
- [ ] Verify the issue is not a duplicate.
- [ ] Describe the bug.
- [ ] Steps to reproduce.
- [ ] Expected behavior.
- [ ] Error message.
- [ ] Environment details.
- [ ] Additional context.
- [ ] Assign a priority level (low, medium, high, urgent).
- [ ] Assign the issue to a team member.
- [ ] Label the issue with relevant tags.
- [ ] Identify possible related issues.
- [ ] Create a unit test or automated test to reproduce the bug (if applicable).
- [ ] Fix the bug.
- [ ] Test the fix.
- [ ] Update documentation (if necessary).
- [ ] Close the issue and inform the reporter (if applicable).
It seems that ABACUS lacks an option for fixed lattice angle.
That‘s right. Need more fixed options like: alpha, beta, gamma. OR, just provide a specific way to only relax the in-plane lattice parametes of a slab model?