Open
Description
DFTK
- Geometrical optimization
- SCF
- collinear spin (naturally supported after "magnetic moment" implementation in aiida)
- Post SCF
- bands (currently, output eigenvalues and occupations, need kpoints and weights)
- PDOS
AiidaDFTK (julia)
- auto save checkpoints
aiida-DFTK plugin
- more robust restart (currently, only handle scf_convergence_not_reached by simply rerunning)
DFTK aiida-common-workflow
- spin_type
- relax_type
- check for molecule
- stress threshold
- force threshold
Metadata
Metadata
Assignees
Labels
No labels