Dear Timothy There are some *very basic* errors in your atomic positions, and this means that you did not carefully read the manuals and the tutorials. I recommend that you do it, and that you visualize the results, maybe by using the nice xcrysden program, before writing again to the forum. HTH Giuseppe
On Thursday, May 07, 2015 11:57:54 AM TIMOTHY UTO wrote: > i try optimizing it in order to obtain something close to it but it was not > converging at all. > please sorry i also need to know allow to alloy it together for example > AB1-xCx > how can i get d atomic positions for d atom A, B n C if am to vary x from > 0, 0.25, 0.5, 0.75 and 1? > thanks > > > Uto O T > phd candidate UI ******************************************************** - 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), Italy 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
