[Wien] mBJ doubt

[Rafael Barros barros]

Thank you  very much for the clear and fast response  Dr. Blaha and F.
Tran.  It has helped me very much to solve my doubt!!!


On Tue, May 14, 2013 at 12:10 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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<wien-bounces at zeus.theochem.tuwien.ac.at>wrote: -----
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.**at<wien at zeus.theochem.tuwien.ac.at>
>> >
>> From: Rafael Barros barros
>> Sent by: wien-bounces at zeus.theochem.**tuwien.ac.at<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
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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