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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