Dear Wien2k users I was doing mBJ calculation for a ternary semiconductor compound. I did everything well but my unit cell is not seems fine.
The Sc atom should be bonded only with O but when I see by repetition of unit cell in X and Y-direction I saw that Sc atom is also bonded by surrounding Sc. So it make me in doubt that whether the structure is fine or there is any mistake in strut file. I am enclosing my strut file Give your valuable suggestions please. Sincerely yours ------------------------------------------------ Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9782911977
gga.struct
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