[Wien] QTL z and x directions

[Peter Blaha]

In a hexagonal lattice, the hex b-axis = y-direction and the
a-axis is NOT the carthesian x. (a and b have 120 degree angle)

Now you made basically a rotation by 30 degrees, i.e. the x-axis becomes 
hexagonal a (and this is identical to the b axis, i.e. the former y) and 
y becomes the former x axis.

PS: This is specific to a hexagonal lattice.

Am 15.10.2025 um 15:21 schrieb Lukasz Plucinski:
> Dear All,
> 
> QTL manual says that in line 3 of case.inq one can set new z and x 
> directions.
> I tried this, and then looked at px, py, and pz charge densities.
> I have a feeling that px and py are swapped, that is py is now along the 
> newly defined x axis.
> 
> Could you perhaps confirm this? Or perhaps I am missing something?
> 
> Best,
> Lukasz
> 
> 
>  From QTL manual (same in the UG):
> 
> line 3:  following lines repeated for each atom
> iatom;QSPLIT; symmetrize; loro
> iatom integer, index of atom
> QSPLIT integer, analog of ISPLIT in struct: see Table II
> symmetrize integer, =0 (no symmetrization), 1 (symmetrization)
> loro integer =0 original coord. system preserved
> =1 (new z axis)
> =2 (new z and x axes)
> 
> 
> My case.inq file (PtTe2 slab, hexagonal lattice):
> 
> -1.0   1.0           Emin  Emax
>     3                 number of atoms
>     1   2  0  2       iatom,qsplit,symmetrize,locrot
> 3   0  1  2          nL, l-values
> 0 0 1
> 1 0 0
>    16   2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
> 0 0 1
> 1 0 0
>    31   2  0  2       iatom,qsplit,symmetrize,locrot
> 2   0  1             nL, l-values
> 0 0 1
> 1 0 0
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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