[Wien] Need advice for modeling the band gap in a charge transfer insulator

[Peter Blaha]

>       The material is ferrimagnetic and we have include that magnetic ordering by properly editing case.inst file. Yes we have not tried mbj potential and that may be an
> alternative. Our calculation is going on a system having 56 atoms/supercell and it generally take around 80 iterations to converge for GGA+U (ferrimagnetic) calculation. In
> this regard do you think that mbj potential can be a better alternative for our ferrimagnetic insulating system?

Yes.
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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