[Wien] forces and energies in LDA+U

[Tulika Maitra]

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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