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
Mob. No.  +91-9782911977

Attachment: gga.struct
Description: Binary data

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