[Wien] band structure for spin orbit coupling

Yundi Quan quanyundi at gmail.com
Wed Feb 1 04:25:36 CET 2012


Hi, All,
I heard that x irrep is incompatible  with spin-orbit calculation. Thus is
there a way for me to obtain a continuous band structure for spin-orbit
calculations. I have tried the following but failed.
1) using irrep -so and x spaghetti -so. It always gives me error messages.
2) without using any case.irrep file or case.irrepso files. Then I cannot
get a continuous plot.


Yundi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120131/33d885c3/attachment.htm>


More information about the Wien mailing list