[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?
>
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
More information about the Wien
mailing list