[Wien] Wien Digest, Vol 39, Issue 3

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[Wien] Symmetry for lapw1c in LDA+U

Dear Peter, thanks for the help. I am considering a system with 4f moments and so further reductions of symmetry to allow for the formation of atomic-like orbitals may be valid. I am a bit unsure of the technical procedure to achieve this in Wien2k. If I would like to reduce the

[Wien] Symmetry for lapw1c in LDA+U

Usually one should keep as much symmetry as possible! In general it can lead to all kind of unwanted results when one breaks symmetry more than necessary. Thus first check if you really have some symmetry, where some f-orbitals would still be degenerate (like octahedral or tetrahedral or axial