Dear Youssef Yes, this is what I do. I calculate dn_i/dalpha_i for a given U_in by applying a simple finite-difference method to a series of calculations with small positive and negative alpha values, and then I use it to calculate U_out, and I iterate the procedure till convergence. HTH Giuseppe
On Monday, February 16, 2015 09:11:45 PM Youssef wrote: > Dear Mattioli,, > > Normally we apply an infinitesimal value of U with a finite one for > alpha, do you mean that we do apply the converged value of U ( for > example 2.5 ev for W from conventional cell ) in stead, and continue > with standard procedure to determine the new U (U_out) ?? ******************************************************** - 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) 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
