Dear Izaak What does pw.x say? does it explicitly requires smearing? Does the scf cycle converge without smearing? You may set a small degauss value (i.e. 0.01) and check if the -TS contribution in the pw.x output is reassuringly negligible... HTH Giuseppe
On Tuesday 12 July 2011 22:12:40 Izaak Williamson wrote: > Hello everyone, > > > I am doing calculations on Cu3N which is found theoretically to have a band > gap around 0.3eV whereas experiments give a value around 1eV. My question > is, should I use smearing for this system? > > Thanks -- ******************************************************** - 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>
