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I am calculating the bandgap of the bismuth tungstate using castep in Materials Studio. The results are fairly accurate using the DFT+U approach. However, there's no bandgap when I build a supercell from the initial structure (2x1x1). I am using an identical ZB path for both calculations.

Help is appreciated.

Jawwad

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    $\begingroup$ Could you post your input files for both cases? It's difficult to know what the problem might be without a bit more detail. $\endgroup$
    – Phil Hasnip
    Commented Jun 27 at 21:49
  • $\begingroup$ Do you get the sort of bandgap you are expecting with a primitive unit cell? $\endgroup$
    – Robert Lawrence
    Commented Aug 1 at 10:45

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