Dear Dai Zhenxiang You may be aware that DFT eigenvalues depend on the exchange-correlation functional employed in the calculation. Chemists usually use B3LYP for database purpose (it is not indicated in the link you provided, so I assume that it is B3LYP). Which xc functional have you used in your calculation? You might enjoy this paper if you are puzzled by my considerations...
Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory. Science 2008, 321, 792−794. HTH Giuseppe Quoting Dai Zhenxiang <[email protected]>: > 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 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
