[Wien] Confusion in Selecting proper value of Hubbard potential.

[Zaid]

Respected Users


I am applying GGA+U technique to considered compounds. In order to select
proper value of U for specific material, I am changing the value of U from
2eV to 10eV with a step of 1eV. I was expecting that on increasing U value
in the range 2-10eV, a value of U will appear where the corresponding band
gap will start to decrease instead of increase. That value of U where the
band gap start to decrease instead of rising will be the proper U value in
the range 2-10eV.

I my case the, every time I am getting increasing band gap values on
increasing U value from 2-10eV with a step of 1eV. Band gap does not
decrease in the range 2-10eV. Should I increase the range ? May anyone
suggest that whether my practice of finding U value is right ? If not how
can I find proper value of U for specific compound ?

Thank you very much

Best Regards
Zaid
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