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Improvements for the PDOS app #108

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dpasserone opened this issue Aug 26, 2022 · 0 comments

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compound feature

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dpasserone commented Aug 26, 2022 •

edited by yakutovicha

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Dear Developers

The PDOS app needs some urgent improvements

Magnetic calculations do not allow to read the wavefunction from the optimization --- or to do an OT energy run first. This is because it was chosen to have a starting guess in the atomic magnetisations. Would be nice to be able to choose, since some diagonalizations from scratch are difficult for some systems.
For magnetic calculation add a check that CG solution is correct. aiida-nanotech-empa#96
PDOS results viewer: display selected atoms. #113

Thank you very much
Daniele

yakutovicha added feature compound labels

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