[Wien] lda+u calculation

[Laurence Marks]

If all other things are the same, the lowest energy is correct
(variational principle). Probably the spin state is different in the
two cases.

But...please ensure that you really have both converged. Assuming that
you have a recent version, do a "grep -e :MV case.scf" (with case
replaced as appropriate). The % value should be small for true
convergence; if it is not you do not have real convergence
(technically it is called a "trap").

2012/2/16 Yundi Quan <quanyundi at gmail.com>:
> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi