[Wien] problem when including spin-orbit

[王静]

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