[Pw_forum] one strange result about the phenazine molecule

[Dai Zhenxiang]

Dear all:
  These days I have performed one test calculation about the phenazine molecule.
From the  website Nanoniele, it can be found that its HOMO-LUMO gap should be 3.654eV.
http://www.nanoniele.jp/cgi-bin/nanoniele.cgi?inputsite=ranking_HOMO_China%20Telecom&rankingflag=homolumo&inputid=174679811422510&keyword=phz
However,  my QE calculation suggests HOMO-LUMO gap is only about 2.20 eV. So, the difference is very, very big !

These corresponding files are attached. Would you like to give me some advice?

Best wishes!

DAI
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