[Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Nov 9 07:17:23 CET 2015


Probably nobody has ever tried it with a magnetic field in case.inorb.

Move cse.inorb to some other name before   x symmetso and create it 
manually (Just check, if the number of non-equivalent atoms has changed 
or not).

Am 08.11.2015 um 20:38 schrieb Jing-Han Chen:
> Dear All
>
> I am trying to calculate the effect of spin-orbit coupling while the
> external magnetic field is specified by ORB package. However, it
> continues to give an error of reading the case.inorb during "x
> symmetso", one of initso_lapw step. I wonder whether SOC is actually
> not compatible with the nmod=3 ORB. Did anyone have the experience
> about this?
>

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