Dear all More a further question than an answer. Why should we obtain integer magnetic moments? Does not the infamous correlation error spread electrons among degenerate (or almost degenerate) electronic states, as in the case of the H2+ molecular ion? Yours
Giuseppe On Monday 14 February 2011 11:40:28 Paolo Giannozzi wrote: > Giovani Faccin wrote: > > from set_nelup_neldw : error # 2 > > tot_magnetization is inconsistent with total number of electrons > > this check was written having in mind integer values of the > magnetization. It is meaningless with non-integer magnetization values. > > P. -- ******************************************************** - 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 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
