[Wien] lda+u calculation

[Yundi Quan]

You are right. The spin state is different in two cases. Applying U after a
scf calculation seems to tend to reduce the magnetic moments.







On Thu, Feb 16, 2012 at 3:44 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> 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
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