Dear Mulwa Winfred Your question is too vague (which optical properties? what system? a doped crystal? a doped nanoparticle?). There is *very abundant literature* on DFT+U & anatase TiO2, so you should first clarify your ideas before asking. However, remember that here you can generally expect to find help on technical details of scientific problems. You should not ask the mailing list for help on scientific problems... HTH Giuseppe
On Tuesday, December 15, 2015 10:37:05 AM Winfred Mulwa wrote: > Dear all, > I am calculating the optical properties of Gd doped anatase TiO2. My > question is, > should i include the value of U in my input file. > Thank you in advance > Regards > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of the Free State - QwaQwa, > South Africa. ******************************************************** - 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), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
