[Wien] mBJ doubt

[f.tran at pci.uzh.ch]

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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