[Wien] QTL z and x directions

[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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