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Add information on spin-orbit coupling in the default label #955

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AndresOrtegaGuerrero opened this issue Nov 28, 2024 · 0 comments · Fixed by #954
Closed
2 tasks

Add information on spin-orbit coupling in the default label #955

AndresOrtegaGuerrero opened this issue Nov 28, 2024 · 0 comments · Fixed by #954
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@AndresOrtegaGuerrero @mikibonacci

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@AndresOrtegaGuerrero
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  • E.g. if I run gold with spin-orbit, I get Au [unrelaxed, fast protocol] → bands, pdos but I would instead suggest Au [unrelaxed, fast protocol, spin-orbit coupling] → bands, pdos
  • Moreover, add the information on whether the calculation was done with spin orbit or not in the workflow summary
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@AndresOrtegaGuerrero AndresOrtegaGuerrero

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adding spin-orbit coupling to process label AndresOrtegaGuerrero/aiidalab-qe
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@AndresOrtegaGuerrero @mikibonacci