Thanks. On Fri, Oct 30, 2015 at 3:21 PM, Giuseppe Mattioli < [email protected]> wrote:
> > 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 > -- -- Dhirendra
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