[Wien] ghost band error with mbj potential

[Laurence Marks]

I have said this many times; reducing the mixing parameter (correctly
called the greed https://en.wikipedia.org/wiki/Greedy_algorithm) is not a
clever thing to do. While the general written and unwritten literature says
that this is an appropriate thing to do, it is WRONG and a complete
misunderstanding of what mixing algorithms really do. If this was an exam,
giving "reduce the mixing" as an answer to problems would receive an F from
me.

Returning to the question, without more information nobody will be able to
help you. What is the symmetry, RMTs etc ?

N.B., there is no such thing as "PORT mixing"

On Thu, Dec 31, 2015 at 8:57 AM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

> Dear wien2k users,
>
>                          I have simulated properties of one titanate based
> oxide materials with GGA+U. The structure contains 56 inequivalent atoms.
> The simulated properties are well confronted with experimental properties.
> However, while the optimized structure obtained with GGA+U is used to
> simulate electronic structure with mbj potential, ghostband error arises
> for p orbital of one of the oxygen atom of the compound. Can anybody figure
> out the possible cause for this error?
>
> Computational parameters are: Rmt*Kmax=7, K-points=14, Port mixing scheme
> with mixing parameter 0.2. However, even after decreasing the mixing
> parameter to 0.05 the same error appears for another oxygen atom of the
> structure.
>
> Thanks in advance.
>
> with regards,
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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