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

Tue Nov 10 12:07:33 CET 2015

Which Wien2k Version are you using.

Check the def files and you find that case.inorb_so and case.indm_so are only used in symmetso.def
that means you can neglect them, in particular case.indm_so seems to have a bug.
The .indmc_so file is not compatible to the .indmc input needed by the dm calculation:
the index of "1st atom, number of L's, L1" line seems to be different now
the .indm_so suggests 1 3 0, that is only the first L (L1) of 3 is given whereas indmc needs to have all three L's that is something like: 1 3 0 1 2
otherwise you will have a format error at runtime (indeed one L should also work, say: 1  1  2)

I tried to reproduce my old Pt calculations using Wien2k latest version (14.2)
- there was no problem with case.inorb 
- I had to copy .indm to .indmc 
   (this may not appear if one has a complex case from beginning
    there might be a small inconsistency when running the run_SCF from w2web it likes to have .indm
    whereas the lapw cycle likes to have .indmc)
- when I tried another so initialisation (symmetso), I had to remove the .vorbup/dn and .dmatup/dn files
  otherwise symmetso was complaining about wrong input formats, but again, no problem with .inorb).

It seems some slight updates need to be made in some parts containing SO calculations 

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 Jing-Han Chen [jhchen at tamu.edu]
Gesendet: Montag, 9. November 2015 21:59
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)

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/
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