Dear Dhirendra > HSE06 should improve conduction band levels, why is > it changing the valence band too?
Why do you think so? Your ideas on DFT approximation levels seem a bit confused... You may want to read these enlightening articles: Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Science 2008, 321, 792. Mori-Sànchez, P.; Cohen, A. J.; Yang, W. Phys. Rev. Lett. 2008, 100, 146401. HTH Giuseppe On Friday, October 30, 2015 02:18:09 PM DHIRENDRA VAIDYA wrote: > Hi, > > I am doing Silicon bulk calculations to determine the valence band level > w.r.t average electrostatic potential. When HSE is used I am getting > valence band maximum closer to the average electrostatic potential by 0.3eV > which is significant. HSE06 should improve conduction band levels, why is > it changing the valence band too? I am using occupations as fixed to > determined the valence band level. > > -- > Dhirendra > IIT Bombay ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
