Dear Sir,
you are right. Experimental band gap for my compound is 2.0eV. The maximum
band gap on increasing U value for my calculation is 1.117eV at 10 eV. So,
should I increase U value beyond 10eV ? Untill now from my literature
review, the value of U is less than 10 eV.
Secondly, if suppose a
Hi,
The Hubbard U correction in LDA/GGA+U is to correct the failure of
LDA/GGA to describe localized d- or f-states. Therefore LDA/GGA+U is
able to give an accurate band gap only if the band gap of your system
happens to be of d-d or f-f character, which, however, not the case for
most
Dear Sir H. Jiang
I implemented GGA+U to my considered compound, keeping in mind that GGA+U
is valuable for compounds having strongly correlated system (like in d and
f orbitals). But My problem is regarding the selection of U value.
Experimental band gap for my compound is 2.0eV. The maximum
Dear Prof. Blaha,
Thank you for rapid advise.
I copied the file into case.indmc and it works! I tried SOC on different
atoms, and it converges well. No additional splitted atomic positions
happened after initso.
Some articles say, that the space group of GTO is 62_Pbnm. After typing in
the 4
You can try larger U to see what happens, but values above 10 or 12 eV
start to be unphysical in solids. Also, the more the top of the valence
band or bottom of conduction band has an important contribution not coming
from the d or f electrons (e.g., oxygen-p), the less GGA+U will be
efficient to
thanks a lot Sir for your guidance.
On Sat, Jul 20, 2013 at 4:20 PM, t...@theochem.tuwien.ac.at wrote:
You can try larger U to see what happens, but values above 10 or 12 eV
start to be unphysical in solids. Also, the more the top of the valence
band or bottom of conduction band has an
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