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

Tue Nov 10 22:06:06 CET 2015

Thank Gerhard and Martin for checking and trying this question with me.

I am using wien2k 14.2 and case.indmc.
Beside the issues pointed out by Gerhard and Martin, another thing I
noticed is that symmetso has reading error of case.inorb only if the
structure has more than one site.
It might be the reason why the error does not appear in Pt.

2015-11-10 5:10 GMT-06:00 Fecher, Gerhard <fecher at uni-mainz.de>:
> indeed, the same with me
> as I just noted: the problem is that w2web creates .indm and likes to create a new one if its missing, even if you have a correct .indmc.
>
>
> 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 pieper [pieper at ifp.tuwien.ac.at]
> Gesendet: Dienstag, 10. November 2015 11:47
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Calculate spin orbit coupling with external magnetic field (ORB package)
>
> Being a stupid and lazy person I always use the w2web interface, and the
> *_so versions stay hidden with that.
>
> I would assume that they are temporary versions, probably built by the
> script to be renamed at the end to case.indm(c) and case.inorb.
>
> I would like to point out again what Gerhard said: this is a magnetic
> case so you have to use complex versions, especially case.indmc!
>
> Good luck
>
> 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 21:59, schrieb 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/