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[Feature] adding possibility of running SOC calculations #65

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ezpzbz opened this issue Mar 8, 2021 · 0 comments
Open
5 tasks

[Feature] adding possibility of running SOC calculations #65

ezpzbz opened this issue Mar 8, 2021 · 0 comments
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enhancement New feature or request
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@ezpzbz
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ezpzbz commented Mar 8, 2021

To run SOC calculations using VaspMultiStageWorkChain I need to improve/modify couple of sections:

  • MAGMOM tag: This needs to be constructed with different directive compared to collinear calculations. Herein, we have to explicitly provide three values for each ion in the system.
  • SAXIS tag: It will define the quantisation axis for non-collinear spins. It has to be become a user-defined input with a default.
  • Verification that user provided non-collinear version of code (i.e., vasp_ncl).
  • Although by using vasp_ncl as the code, VASP internally sets LNONCOLLINEAR = .True., it is good to have this tag explicitly set in the generate INCAR.
  • Parser and output dictionary. This needs to be addressed once I have proper set of results in hand.
@ezpzbz ezpzbz self-assigned this Mar 8, 2021
@ezpzbz ezpzbz added the enhancement New feature or request label Mar 8, 2021
@ezpzbz ezpzbz added this to the v0.4.0 milestone Mar 8, 2021
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