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General Questions and Answers / Re: When to use Hubbard U and in what form when soling for BCC Fe
« on: November 10, 2015, 18:36 »
Jess Wellendorff: Thank you. Can you please explain when we need to include +U in general?
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General Questions and Answers / When to use Hubbard U and in what form when soling for BCC Fe
« on: November 10, 2015, 13:56 »
I am trying to optimize the shape and size for bcc Fe. In the basis set, I am using spin polarized Tight Tier 1 basis set with FHI (Z=8) pseudopotential. Do I need to turn on the Hubbard U for energy minimization/geometry optimization? If yes, should I use onsite mode or dual mode?
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