Dear Winfred I suspect that nobody will help you if you do not: a) choose a meaningful subject for your post (e.g., tio2 supercell unexpected pw.x crash) b) sign your post (with your scientific affiliation) c) provide more details (e.g., QE version, pw.x output, ...) Yours
Giuseppe On Wednesday 07 September 2011 14:22:30 Winfred Mulwa wrote: > Dear all > > ?????? I have tried doing a vc-relax on the attached TiO2 rutile supercell, > the calculations stop after a few minutes without giving any error. > > What might be the problem? -- ******************************************************** - 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>
