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For magnetic calculation add a check that CG solution is correct. #96

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Tracked by #108
yakutovicha opened this issue Sep 7, 2022 · 1 comment
Open
Tracked by #108

For magnetic calculation add a check that CG solution is correct. #96

yakutovicha opened this issue Sep 7, 2022 · 1 comment
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enhancement New feature or request

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@yakutovicha
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yakutovicha commented Sep 7, 2022 •
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We need an SCF step with diagonalisation (and vdW) and compare it to the OT magnetic solution. The criteria are:

  1. Total spin
  2. Absolute spin
  3. Energy
@yakutovicha yakutovicha mentioned this issue Sep 7, 2022
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@yakutovicha yakutovicha changed the title In the PDOS GUI (where the plots are generated) no reference to the total magnetization and to the parent optimized structure is present. This makes distinguishing among the different PDOS very problematic. For magnetic calculation add a check that OT solution is correct. Sep 7, 2022
@yakutovicha yakutovicha transferred this issue from nanotech-empa/aiidalab-empa-surfaces Sep 7, 2022
@yakutovicha yakutovicha added the enhancement New feature or request label Sep 7, 2022
@yakutovicha yakutovicha changed the title For magnetic calculation add a check that OT solution is correct. For magnetic calculation add a check that CG solution is correct. Oct 25, 2022
@yakutovicha
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@dpasserone, to proceed with this, we need a reliable input that uses diagonalisation (including restarting from the previous calculation). Could you please provide us with that?

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