[Wien] Fwd: Re: Error in running spin-orbit coupling

[Peter Blaha]

-------- Weitergeleitete Nachricht --------
Betreff: Re: Error in running spin-orbit coupling
Datum: Tue, 19 May 2020 09:21:11 +0200
Von: Peter Blaha <pblaha at theochem.tuwien.ac.at>
An: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

The error is obviously in case.inso:

The magnetization direction cannot be 0 0 0. This does not specify a 
direction (I'v e not tested, but would expect it gives even some error 
during initialization).

Anyway rerun   init_so  with eg. (0 0 1) or another desired direction. 
Please note, for magnetic systems results may depend on this choice.



-------- Weitergeleitete Nachricht --------
Betreff: Forward of moderated message
Datum: Tue, 19 May 2020 09:11:13 +0200
Von: wien-bounces at zeus.theochem.tuwien.ac.at
An: pblaha at zeus.theochem.tuwien.ac.at


The calculation without including SOC works properly. I then used 
initso_lapw and have the following input for the .inso file:


----- top of file: SrIrO3.inso -----

WFFIL

   4    0    0            llmax, ipr, kpot

   -12    1.5            Emin, Emax

   0    0    0            h, k, l (direction of magnetization)

   2                        number of atoms with RLO

   3    0.3    0.001 CONT    atom-number, E-parameter for RLO

   4    0.3    0.001 CONT

   7    1    2    5    6    7    8    9            number of atoms 
without SO, atomnumbers

----- bottom of file -----


After running the SCF cycle with include_so checked, I have an error 
message in the STDOUT after lapwso as shown in attachment 2.