Maybe okay?

"Next to :GAP in the scf file there is a warning: if you use a proper k-mesh. One always has to check this :GAP value and compare it vs. a detailed bandstructure plot, identifying the position of VBM and CBM. If the scf k-mesh is course or does not contain Gamma (shifted mesh), the quoted :GAP may be too large." [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html ]


On 8/8/2017 4:01 PM, fatima DFT wrote:
Dear List,
I compiled the results of a complex structure with PBE+SO.

Results look okay to me  what about I am worried is:
When I do grep :GAP *.scf on terminal then it shows band gap ~1.01 eV. When I see at the plots then it shows band gap ~0.7eV at Gamma point.

Could you please tell me whats wrong here?

Regards
Fatima
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