Dear Sakhrawi Taoufek Please always sign your posts to this forum with your name and scientific affiliation.
Please provide a meaningful subject. pw.x is one of the QE executables, and has little to do with your FeRh problem Please provide your input file, and explain your problem in a better way. Nobody can help you on this forum otherwise. Yours Giuseppe On Thursday 20 September 2012 11:45:43 Sakhrawi Taoufek wrote: > I made ??a pw.xcalculation for the compound FeRh to estimate the value of > a, the problem is thatI always find a value that doubles the expected > value Do you have any idea what to do > thank you -- ******************************************************** - 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>
