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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pieper [pie...@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 <pie...@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-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha
[pbl...@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?


--
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