I suggest you to reoptimize the lattice parameters. You could find quite different results with respect to the LDA or GGA results.
Giuseppe On Monday 06 July 2009 10:06:13 ali kazempour wrote: > Dear all > I want to study the effect of U(habburd parameter on band gap). According > to method described in coccocini phd thesis , we are able to obtain U by > setting alpha to different values and ? the difference in the slope of ns > Vs. alpha and ns0 Vs. alpha0? is U parameter. My question is : Do I > Optimize the lattice constant After obtaining U from above procedure or > not? Does above method works for any bulk material that have d orbital? Ali > Kazempour > > Physics department, Isfahan University of Technology > > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00016 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090706/32cff402/attachment.htm
