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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