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

[Jing-Han Chen]

Thanks for the comments from Martin, Gerhard and Peter.
I assumes all inputs accurate since ORB and SOC can be run individually.

It works successfully if I change case.inorb to some other name before
x symmetso and create it manually.

I have one further question.
The script symmetso generates case.inorb_so and case.indm_so.
Should they be the same as case.inorb case.indm respectively for SOC
with external magnetic field, or should they be kept as empty after
symmetso?




2015-11-09 3:40 GMT-06:00 pieper <pieper at ifp.tuwien.ac.at>:
>
> 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
>> 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
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-- 
Jing-Han Chen <jhchen at tamu.edu>
Postdoctoral Associate
Department of Physics and Astronomy
Texas A&M University, College Station, Texas, USA
http://people.physics.tamu.edu/jhchen/