Dear all,
Is there a term that shows the LDA+U corrections to the total energy for each self-consistent loop?
Thanks,
Yuanjun
LDA+U correction
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yjzhou
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LDA+U correction
Last edited by yjzhou on Fri Jul 12, 2013 5:35 pm, edited 1 time in total.
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yjzhou
- Newbie
- Posts: 5
- Joined: Thu Dec 08, 2011 3:29 am
- Location: Piscataway
LDA+U correction
I think the correction is in the "PAW double counting" term. Am I right?
But even if I turned off the LDA+U, the "PAW double counting" is still nonzero and varying. Does it contain other energy contribitions?
But even if I turned off the LDA+U, the "PAW double counting" is still nonzero and varying. Does it contain other energy contribitions?
Last edited by yjzhou on Fri Jul 12, 2013 6:10 pm, edited 1 time in total.