<div dir="ltr">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!!!</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, May 14, 2013 at 12:10 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yust to add one additional remark to what Fabien said:<br>
<br>
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 !<br>
<br>
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".<br>
<br>
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).<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On 05/14/2013 04:08 PM, <a href="mailto:f.tran@pci.uzh.ch" target="_blank">f.tran@pci.uzh.ch</a> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
Actually, the main purpose of the mBJ potential is to calculate the<br>
electronic band structure.<br>
Concerning the energy, in Wien2k I arbitrarily chose to associate the<br>
LDA energy functional to the mBJ potential.<br>
So, it means that you would compare total energies calculated from the<br>
LDA functional evaluated with the mBJ electron density.<br>
I don't think that it is wrong to do that, but I strongly recommend to<br>
compare total energies calculated with a GGA functional.<br>
<br>
F. Tran<br>
<br>
-----<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.<u></u>theochem.tuwien.ac.at</a> wrote: -----<br>
To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a>><br>
From: Rafael Barros barros<br>
Sent by: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<u></u>tuwien.ac.at</a><br>
Date: 05/14/2013 03:24PM<br>
Subject: [Wien] mBJ doubt<br>
<br>
Dear Wien2k users,<br>
<br>
I am a new user of Wien2k package and I have some doubts about the mBJ<br>
method.<br>
<br>
Actually, I would like to perform mBJ calculations in LiFePO4 and FePO4<br>
materials for lithium cathode battery applications and analyze the<br>
deintercalation lithium potential predicted by this method. For this<br>
proposal it is necessary to compare their total energies. However, the<br>
paper PHYSICAL REVIEW B 85, 205108 (2012) from Walid Hetaba, Peter<br>
Blaha, Fabien Tran, and Peter Schattschneider states that it is not<br>
possible to compare total energies with this method.<br>
<br>
In that sense, i would kindly ask you to clarify if are there some<br>
physical mistake in compare the total energy of these materials using<br>
mBJ in order to understand the lithium deintercalation potential? could<br>
you please quickly clean my doubt?<br>
<br>
Regards,<br>
<br>
Rafael Araujo<br>
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</blockquote>
<br></div></div><span class="HOEnZb"><font color="#888888">
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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