dftk.jl
https://github.com/juliamolsim/dftk.jl
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- Issues
- LOBPCG false non-convergence due to sorting of eigenvalues
- Direct Minimization Convergence Criterion
- CompatHelper: bump compat for DocStringExtensions to 0.10, (keep existing compat)
- Closed formula for the invert_refinment_metric function
- Density tolerance is not size-consistent
- Lost symmetries due to separately constructed `ElementPsp`s not being `==`
- DFT+U forces and stresses
- Docs
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