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
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
