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resetting lorbit for ispin=1? #22

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prtkm opened this issue Oct 12, 2016 · 2 comments
Closed

resetting lorbit for ispin=1? #22

prtkm opened this issue Oct 12, 2016 · 2 comments

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@prtkm
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prtkm commented Oct 12, 2016

On this line, https://github.com/jkitchin/vasp/blob/master/vasp/setters.py#L76 you seem to reset lorbit to None if ispin=1. Is there any particular reason why you do this?

Say I want to do a non-spin polarized calculation, and have lorbit=10, to get the atom projected dos, this gets reset to None. It also raises an assertion error in validate later.

@jkitchin
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hm. If that is legitimate, we should probably change the setter and validator. At some point I must have thought what you suggested was not legit.

@prtkm
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prtkm commented Oct 13, 2016

Ok great. I'll submit a PR soon.

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