[Wien] Calculate spin orbit coupling with external magnetic field (ORB package)
pieper
pieper at ifp.tuwien.ac.at
Wed Nov 11 12:19:52 CET 2015
Re-reading the thread my guess is that (as usual) Peter was right from
the start: Nobody tried before ... if symmetso is compatible with nmod=3
in inorb. Your difficulties indicate that it's not. One additional thing
I can think of to check there is wether the direction of M in your
case.inso and the field direction in your case.inorb are compatible.
However, such an incompatibility would not imply that SO and external
field in ORB are incompatibel. At least I myself initialized SO (using
w2web) always BEFORE turning on any orbital potential and did at least
one SCF + save. Actually, the reason was some warning sentence in the UG
sec. 7.3 about possible instabilities of the SCF for LDA+U without SO.
Maybe I circumvented your initialization problems that way.
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 10.11.2015 22:06, schrieb Jing-Han Chen:
> 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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>>>>
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