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

Tue Nov 10 12:10:35 CET 2015

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
>>> --------------------------------------------------------------------------
>>> _______________________________________________
>>> 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
>>> _______________________________________________
>>> 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
>>
>> _______________________________________________
>> 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
_______________________________________________
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