[Wien] Orbital character: along which axes?

[Peter Blaha]

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
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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