I checked with your struct file.
The problems occur in symmetso because of your monoclinic angle beta.
As temporary fix, just edit case.struct and put beta to 89.9 degree; run
initso; and
afterwards change it back to the desired angle.
Peter Blaha
?? 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 PCRoutineLineSource
kgen 0045082F Unknown Unknown Unknown
kgen 0044E592 Unknown Unknown Unknown
kgen 0044E518 Unknown Unknown Unknown
kgen 00430233 Unknown Unknown Unknown
kgen 0042FE9C Unknown Unknown Unknown
kgen 0041A16F Unknown Unknown Unknown
kgen 0040454D Unknown Unknown Unknown
kgen 00403C1A Unknown Unknown Unknown
libc.so.6003B2561C40B Unknown Unknown Unknown
kgen00403B45 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.atWWW: http://info.tuwien.ac.at/theochem/
--
