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
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