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ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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[BUG] Unneeded `MAGMOM` tag in case of spin non-polarized calculation #68

Open ezpzbz opened 3 years ago

ezpzbz commented 3 years ago

If we set ISPIN=1, we still get MAGMOM tag written in the INCAR. Although this does not affect the calculations, it is better to fix it.

ezpzbz commented 3 years ago

Here: https://github.com/morgan-group-bath/aiida-bjm/blob/9335c95034d7569ba83b7bfd648f171124e298ac/aiida_bjm/workchains/vasp_multistage.py#L194

It can changed to:

if 'ISPIN' == 2:
    get_magmom()