a) Yes it is possible to use a "different" local rotation matrix (AFTER
the SCF cycle, and just for the analysis). This way you get the A_lm,...
in this frame.
b) Be aware, that this works only inside spheres, so matrix elements
calculated only from contributions inside spheres will be incomplete
(the LAPW-basis is NOT a LCAO-basis set !!!), though when interested in
localized 3d (4f) electrons it could be a good approximation.
c) Be aware that what you get from qtl are "symmetrized" partial
charges, i.e. the qtl's are averaged over the equivalent k-points in the
full BZ. Note that the A_lm(k=100) are in general different from
A_lm(k=010), even in a tetragonal symmetry, where we usually have only
k=100 in the mesh, but not k=010.
So you probably have to calculate a full k-mesh and sum externally over
the equivalent k-points.
Thank you for the quick answer.
I am thinking more of a circular dichroism in photoemission, intuitive
approximate orbital-resolved description in some simple cases. For
this one needs the quantization axis (the z-axis) along the incoming
light (this is possible in QTL, as we discussed in previous emails)
and the phases of the coefficients (which, it seems, are not
printed-out by QTL).
I will look into -alm option, thank you for letting me know this
option. As I understand, lapw2 projects orbitals only according to the
coordinate system defined by case.struct file. So I would need to
rotate the coordinate frame to get the new z-axis along the
experimental light direction (I think might be tedious but quite
elementary, I think this is what QTL does).
Best,
Lukasz
On 2023-01-16 18:38, Peter Blaha wrote:
Hi,
In lapw2 there is an input option ALM (use x lapw2 -alm), which
would write the A_lm, B_lm, as well as the radial wf. into a file.
optical matrix elements: They are calculated anyway in optics.
Regards
Am 16.01.2023 um 17:13 schrieb pluto via Wien:
Dear Prof Blaha, dear All,
I think QTL provides squared wave function coefficients, which are
real numbers. Can we get the complex coefficients, before squaring?
The phase might matter in some properties, such as optical matrix
elements.
I explain in more detail. We can assume some Psi = A|s> + B|p>.
Using QTL we will get |A|^2 and |B|^2, and we can plot these to e.g.
get the "fat bands", i.e. the orbital character of the bands. But in
general A and B are complex numbers, can we output them before they
are squared?
Best,
Lukasz
On 22/12/2022 18:12, Peter Blaha wrote:
Subject:
Re: [Wien] QTL quantization axis for Y_lm orbitals
From:
Peter Blaha <peter.bl...@tuwien.ac.at>
Date:
22/12/2022, 18:12
To:
wien@zeus.theochem.tuwien.ac.at
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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