[Wien] band character plotting

[Peter Blaha]

It refers to the local coordinate system.

2 simple choices:

After the scf cycle and before    x lapw2 -qtl -band, you can change the 
local rot.mat. in case.struct to the unit matrix.
Please note: This gives valid results ONLY for ISPLIT=8, i.e. all 3 p 
and 5d orbitals are inequivalent.
Do not forget to change the struct file back, before you do any other 
calculations.

you can use the "qtl" program. It allows to define any coordinate system.



Am 22.04.2011 19:52, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de:
> Dear Wien2k users,
>
> I have a quite basic question concerning band character plotting: when
> writing the input file of x spaghetti (after running x lapw2 -qtl -band)
> in line 11 on can specify jcol. If I have an atom with a changed local
> rotation matrix, to which axes do px, py, pz, etc. refer? To the axes of
> the global or the local coordinate system?
> If they refer to the local coordinate system of the atom: how can i
> perform calculations with an unchanged local rotation matrix (for the sake
> of better understanding)?
>
> I would appreciate any help on this,
>
> thanks,
> Lisa
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
+43-1-5880115671