[Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

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 ------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------