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