When optimize structure, add LSDA or not, (the other parameters remain the same) the results were completely different, which have no comparison at all. So I wonder which one is reasonable? Can I just add LMAXMIX when doing SCF, but not add when doing optimization? Or vice versa?
Thank you for your reply
The doubt of LMAXMIX in LSDA+U
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znphoon_ok
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The doubt of LMAXMIX in LSDA+U
Last edited by znphoon_ok on Fri Jun 07, 2013 3:52 am, edited 1 time in total.
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support_vasp
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Re: The doubt of LMAXMIX in LSDA+U
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