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
