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

[pieper]

The same with me: I would have to dig through old archives to find out 
what I actually did, but I am fairly sure that I used SO + external 
field a few years ago (probably Wien2k 10 or 12) - and don't recall any 
incompatibilities between SO and external field at the time.

Keep fingers crossed that it checks out with an input file error

Martin


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 09.11.2015 08:51, schrieb 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
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