Thanks. We were not aware of this mistake in Table 7.3.

On Tue, 24 Nov 2015, Pavel Ondračka wrote:

t...@theochem.tuwien.ac.at píše v Út 24. 11. 2015 v 14:32 +0100:
Hi,

It seems that the LDA energy with the mBJ orbitals leads
to the correct stability ordering. This sounds interesting, but
is it for the right reason? In other words, is it because the shape
of
the mBJ orbitals is more correct than with LDA/PBE/hybrid?
It's probably difficult to answer to this question. Beside this, in
my
opinion, there is nothing wrong (technically or theoretically) in
using
the LDA energies calculated with mBJ orbitals.

Thanks for the clarification.

It's possible to use the PBE energy instead of LDA for the energy.
If you are using a recent version of WIEN2k which uses keywords
in case.in0 to specify the functional, then you need to specify
this for PBE energy with mBJLDA for the potential:
EX_PBE EC_PBE VX_MBJ VC_LDA

Thanks a lot, my Wien2k version is the latest one.

The mBJ parameters were calibrated such that the mBJLDA potential
reproduces at best the experimental band gaps. The energy was not
used at all in this procedure.

If my explanations are too complicated, then I will try to make
more clear.

F. Tran

Your explanation is perfectly clear. I think I understand now what
caused my confusion. IMHO there is a mistake in userguide on page 126,
Table 7.3: XC shortcut-switches. It shows that alternative to XC_MBJ is
EX_LDA EC_LDA VX_MBJ VC_MBJ.

So when I tried to use PBE energy for the first time, I took the long
notation for XC_MBJ from userguide and replaced LDA with PBE, except than I got 
an
error: 'VXCLM2 - Correlation-potential calculation not supported for'
- MBJ
So I removed VC_MBJ, however I forgot to replace it with VC_LDA, I got
some bogus results and that started my confussion.

Thanks for clearing this up.
Best regards
Pavel Ondračka
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