Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!
For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This
Besides mBJ, self-consistent meta-GGA are not yet in the released WIEN2k
versions.
From: Wien on behalf of Peter Blaha
Sent: Friday, February 11, 2022 8:50 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A basic question regarding using
Dear All,
Thanks for your replies. I will go through Ceder's paper. But
for the time being, let me ask another question that might be tricky!
For simulation of the voltage of Li2FeSiO4, we adopt U for Fe in both
Li2FeSiO4 & LiFeSiO4 while for bcc Li we use simple GGA. This
Let me add from an experimental view.
If values of the voltages (formation energies) are known from experiment,
then calculating them and getting "agreement" is criminal murder of
defenceless electrons.
If the values are not known, all one can do is calculate for similar
systems where they are
There are certainly works reporting calculations on similar systems and for
similar purpose as yours.
Just read a few of them to figure out which approach may be appropriate.
From: Wien on behalf of shamik
chakrabarti
Sent: Friday, February 11, 2022
You are right Peter.
Here is a paper of Ceder: https://www.nature.com/articles/npjcompumats20162
It is quite tricky.
Cheers
Xavier
On 11/02/2022 08:50, Peter Blaha wrote:
Hmm.
Depending on the metal, a hybrid DFT calculation for the metal is as
problematic (or even more) that a LDA+U
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