Dear Youssef > But now I am little confused about the details, does the Uin must be > applied only on the perturbed atom each time or in all the atoms, Only on the perturbed atom. The effect of converged U is a correction of the Energy versus occupation curve, which you perturb by applying alpha (see fig. 5 of Himmetoglu et al., Int. J. Quantum Chem. 2014, 114, 14–49). At the end of the game you can apply the calculated U on all the equivalent atoms. HTH Giuseppe
On Monday, March 02, 2015 11:34:40 PM Youssef Aharbil wrote: > Dear Mattioli, > > I'd Applied Uin=2.65eV in case of 1.0d-20, and I got now dn and dn0 linear > w.r.t to alpha. (so happy with that) > But now I am little confused about the details, does the Uin must be > applied only on the perturbed atom each time or in all the atoms, in the > other hand I got Uout=.00002 does it mean it converged? > Thank you so much for your help. > > Youssef Aharbil, > Laboratory of Physics and Chemistry of Materials > Faculty of sciences Ben msik, Casablanca > Morocco ******************************************************** - 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
