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
<<attachment: phenazine.jpg>>
phenazine-QE.in
Description: Binary data
phenazine-QE.out
Description: Binary data
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