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

[Fecher, Gerhard]

I tried it once for Pt and it worked
most probably there is an error in one of the input files inorb, indm, inso, or wherever else 
(maybe "c" versions of the input files are needed, or the m-directions are not consistent).

I don't remember any conflict between initso and inorb.


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Montag, 9. November 2015 07:17
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

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
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html