Dear Taoufek, What type of exchange correlation are you using? ? --------------------------------------------------------------------------------------------------- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ---------------------------------------------------------------------------------------------------
________________________________ From: Sakhrawi Taoufek <tsakhrawi at yahoo.com> To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org> Sent: Thursday, September 20, 2012 10:45 AM Subject: [Pw_forum] pw.x 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120920/84e92db5/attachment.htm
