dear Maxim Ivanov,
the LDA+U calculation is an LDSA+U calculation with the added
constraint of having equal up- and down-spin levels.
As such, I would say that the LSDA+U, providing additional variational
freedom, should result in lower energy and be a better approximation to
the real system. However L(S)DA+U may be tricky and your calculation
might remain trapped in
local minima more easily than in ordinary LDA calculation. a few checks
may be useful.
is the energy of your LSDA+U calc lower than the one of the LDA+U one,
as it should ?
are you using the same U parameter in the two cases ? have you tried
different guesses for the starting occupations.
on which levels are you applyaing U ? the "defect w U and spin
polarized" DOS is remarkably similar to the "perfect" case...
are you sure you are really applying a +U correction in that case ?
what would be the result of a plain LSDA (no +U) calculation ? this,
rather than LDA, should be your reference defective calculation.
best,
stefano
?????? ?????? wrote:
> Dear all,
>
> I have made
> TDOS calculations for rutile-TiO2 with oxygen vacancy in the center of the
> supercell with 96 atoms. I have used LSDA+U and LDA+U approaches. Non
> spin-polarized
> calculations showed enlargement of the energy gap with slight shift of defect
> level. Spin-polarized calculations didn?t give changes in the value of Eg,
> however defect level appreciably went down. Experimental value of the gap is 3
> eV, defect level is 2 eV above valence band top.
>
> So, I have
> a question: which of these two approaches give me true result?
>
>
>
> Thanks in
> advance,
>
> Maxim
>
>
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