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Unsupported features #4

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WuyihanVictor opened this issue Aug 31, 2023 · 0 comments

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WuyihanVictor commented Aug 31, 2023

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

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