Are you using the latest version of WIEN2k ?? Otherwise, we need your struct and inso file to help you.
?? schrieb: > Dear Prof. Blaha and Wien Users, > I am doing a spin-polarised calculation including spin-orbit. The GGA > calculation I run first goes through without any problems, the results were > saved then, when I try to execute ?initso_lapw? and was asked ?Do you have a > spinpolarized case (and want to run symmetso) ? ? I say ?y? ,it goes all > right, then I was asked ?Do you want to use the new structure for SO > calculations ?? I say ?y?, the problem occurred, The error message is : > Image PC Routine Line Source > > kgen 000000000045082F Unknown Unknown Unknown > kgen 000000000044E592 Unknown Unknown Unknown > kgen 000000000044E518 Unknown Unknown Unknown > kgen 0000000000430233 Unknown Unknown Unknown > kgen 000000000042FE9C Unknown Unknown Unknown > kgen 000000000041A16F Unknown Unknown Unknown > kgen 000000000040454D Unknown Unknown Unknown > kgen 0000000000403C1A Unknown Unknown Unknown > libc.so.6 0000003B2561C40B Unknown Unknown Unknown > kgen 0000000000403B45 Unknown Unknown Unknown > It is very strange that the file case.struct left only two inequivalent atoms > after ?initso_lapw? while it is four primitively, and the case.struct_so has > only two inequivalent atoms, too. Does anyone meet this kind of problem? > Thanks in advance for any help! > > > > ???????? > > > ????????WangJing > ????????wangjingjing at ciac.jl.cn > ??????????2009-12-08 > _______________________________________________Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------
