[Wien] lda+u calculation

Yundi Quan quanyundi at gmail.com
Thu Feb 16 23:43:26 CET 2012


Dear Sir/Madam,
When using LSDA+U, it is recommended to first do an LSDA caculation and
then turn on U. I first did an LSDA calculation to convergence. Then, I
turned on U. I also did a calculation by turning on U from the very
beginning. I compared the two results, and found that the later is lower in
energy. Which one is correct?
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