This is due to the local rotation matrices, which rotates the frame
according to the directions of the highest symmetry operation.
You should see this in your struct file.
PS: with qtl can can change the the coordinate fram back to what you
had previously. But you have to put the correct inq file.
Am 05.07.2018 um 11:57 schrieb Lukasz Plucinski:
Dear All,
I did two calculations for bulk Fe with SOC for magnetization along 110
and 100. Then I plotted band characters (using lapw2 -band -qtl -up/dn).
I noticed that now different bands have different character, as if now
e.g. d(x2-y2) orbital is defined either along 110 and 100 (basically now
different bands are called with different names as if the reference
frame has rotated by 45 deg).
I think it would be good to set the reference frame of the bcc crystal
lattice, that is independent on the magnetization direction.
I also tried with QTL program (x qtl -dn -so) with different QSPLIT
parameter but this does not seem to solve the problem.
I looked at the manual and could not find a quick answer. It seems it
has to do with symmetries of the calculation (M is changing mirror
planes). But is there a way to set x-y directions to be always with
respect to the crystal axes?
Best,
Lukasz
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
