[Wien] mBJ doubt

[Peter Blaha]

Yust to add one additional remark to what Fabien said:

To use the LDA-Energy together with the mBJ potential (densities) is 
usually not really recommended, except maybe in a case where we know 
that the LDA-potential (and its density) is qualitatively wrong !

Such cases could be in TM-oxides, when LDA gives a nonmagnetic metal 
instead of a AFM insulator. Here the LDA-density is definitely "wrong".

However, even for those cases a saver way is to use LDA+U or hybrid-DFT 
(for correlated electrons; -eece) or full hybrids (when you can afford it).


On 05/14/2013 04:08 PM, f.tran at pci.uzh.ch wrote:
> Hi,
>
> Actually, the main purpose of the mBJ potential is to calculate the
> electronic band structure.
> Concerning the energy, in Wien2k I arbitrarily chose to associate the
> LDA energy functional to the mBJ potential.
> So, it means that you would compare total energies calculated from the
> LDA functional evaluated with the mBJ electron density.
> I don't think that it is wrong to do that, but I strongly recommend to
> compare total energies calculated with a GGA functional.
>
> F. Tran
>
> -----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> From: Rafael Barros barros
> Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
> Date: 05/14/2013 03:24PM
> Subject: [Wien] mBJ doubt
>
> Dear Wien2k users,
>
> I am a new user of Wien2k package and I have some doubts about the mBJ
> method.
>
> Actually, I would like to perform mBJ calculations in LiFePO4 and FePO4
> materials for lithium cathode battery applications and analyze the
> deintercalation lithium potential predicted by this method. For this
> proposal it is necessary  to  compare their total energies. However, the
> paper PHYSICAL REVIEW B 85, 205108 (2012) from Walid Hetaba, Peter
> Blaha, Fabien Tran, and Peter Schattschneider states that it is not
> possible to compare total energies with this method.
>
> In that sense, i would kindly ask you to clarify if are there some
> physical mistake in compare the total energy of these materials using
> mBJ in order to understand the lithium deintercalation potential?  could
> you please quickly clean my doubt?
>
> Regards,
>
> Rafael Araujo
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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