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
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