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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