[Wien] forces and energies in LDA+U

[Laurence Marks]

If you are using -so then of course they will be different.

It is possible that they can be slightly different, but the most likely
explanation is that you done havr something wrong. What, no clue, you have
not provided enough information.

---------------------------
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
 On Feb 13, 2013 6:33 AM, "Tulika Maitra" <tulika.maitra at gmail.com> wrote:

>  Dear Wien2k users,
>
> We have performed total energy calculation for a layered Ti oxide within
> lda+u using both sic and amf versions. The compound is of trigonal symmetry
> and only the oxygen position is not fixed along z. Varying the latter we
> find that the minimum of the energy curve is not where the forces are close
> to zero. This doesn't happen if we consider a mere LSDA functional: forces
> and total energies are consistent.
> We are quite puzzled by these results and wonder if you could give us some
> insight.
>
> Thanks & best regards
>
> Tulika Maitra
>
>
>
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