Hi,
In your example with (1. 0. 0.) it means that what is plotted in the
partial charges (or partial DOS) as pz, points into the crystallographic
x-axis (I guess it interchanges px and pz). I'm not sure if such a
rotation would ever be necessary.
In your input file you have (1. 1. 1.), which means that pz will point
into the 111 direction of the crystal. This could be a real and
meaningful choice.
Such lroc make sense to exploit "approximate" symmetries of eg. of a
distorted (and tilted) octahedron, where you want the z-axis to be in
the shortest Me-O direction.....
> PS: where can I find the "QTL - technical report by P. Novak"? I don't
> see it on WIEN2k website.
This pdf file is in SRC_qtl.
Regards
Peter Blaha
Am 22.12.2022 um 17:52 schrieb pluto via Wien:
Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that axis the new quantization axis for the Y_lm orbitals? I just
want to make sure.
This would mean that if I set the "new axis" to 1. 0. 0., I will have
the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?
Best,
Lukasz
PS: where can I find the "QTL - technical report by P. Novak"? I don't
see it on WIEN2k website.
------------------ top of file: case.inq --------------------
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
------------------- bottom of file ------------------------
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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